Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_toluene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-69770.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= 69772. 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 9-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=toluene) ---------------------------------------------------------------------- 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=13,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00628 SCF Done: E(RAPF) = -1794.20094388 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01447 -24.77912 -24.76766 -19.19569 -14.47786 Alpha occ. eigenvalues -- -14.41332 -14.38304 -14.37433 -14.37320 -10.31809 Alpha occ. eigenvalues -- -10.31389 -10.30331 -10.29399 -10.29016 -10.27259 Alpha occ. eigenvalues -- -10.27139 -10.26732 -10.26365 -10.25917 -10.25765 Alpha occ. eigenvalues -- -10.25028 -10.24694 -10.24285 -10.24114 -10.23986 Alpha occ. eigenvalues -- -10.23657 -10.23603 -10.23540 -10.23057 -10.22955 Alpha occ. eigenvalues -- -10.20511 -8.03092 -5.97735 -5.97373 -5.97104 Alpha occ. eigenvalues -- -1.26360 -1.25727 -1.12266 -1.06136 -1.00285 Alpha occ. eigenvalues -- -0.94094 -0.92860 -0.90143 -0.89873 -0.87756 Alpha occ. eigenvalues -- -0.84752 -0.83121 -0.81871 -0.79263 -0.78532 Alpha occ. eigenvalues -- -0.78444 -0.76626 -0.74842 -0.69210 -0.67517 Alpha occ. eigenvalues -- -0.65808 -0.65742 -0.65585 -0.64344 -0.62519 Alpha occ. eigenvalues -- -0.61851 -0.60648 -0.58409 -0.57486 -0.56447 Alpha occ. eigenvalues -- -0.55863 -0.55391 -0.53679 -0.53345 -0.51477 Alpha occ. eigenvalues -- -0.51147 -0.50173 -0.49385 -0.48973 -0.48319 Alpha occ. eigenvalues -- -0.47990 -0.47265 -0.46523 -0.46162 -0.45650 Alpha occ. eigenvalues -- -0.45215 -0.44884 -0.44653 -0.44370 -0.43838 Alpha occ. eigenvalues -- -0.42797 -0.41724 -0.41396 -0.40522 -0.40162 Alpha occ. eigenvalues -- -0.38985 -0.38653 -0.38313 -0.37703 -0.37548 Alpha occ. eigenvalues -- -0.37338 -0.37230 -0.36918 -0.36271 -0.35920 Alpha occ. eigenvalues -- -0.34234 -0.33775 -0.31659 -0.31135 -0.30465 Alpha occ. eigenvalues -- -0.30212 -0.29499 -0.28777 -0.28397 -0.28182 Alpha occ. eigenvalues -- -0.27607 -0.26134 -0.24041 Alpha virt. eigenvalues -- -0.06638 -0.03355 -0.01921 -0.01631 -0.00882 Alpha virt. eigenvalues -- -0.00436 0.00852 0.03616 0.03668 0.04287 Alpha virt. eigenvalues -- 0.07852 0.08425 0.09813 0.10617 0.10855 Alpha virt. eigenvalues -- 0.12129 0.12587 0.12718 0.13557 0.14337 Alpha virt. eigenvalues -- 0.14549 0.14952 0.15312 0.15487 0.16689 Alpha virt. eigenvalues -- 0.17014 0.17285 0.17528 0.18224 0.18293 Alpha virt. eigenvalues -- 0.18809 0.19644 0.19931 0.20790 0.21198 Alpha virt. eigenvalues -- 0.21610 0.21918 0.22431 0.23494 0.24159 Alpha virt. eigenvalues -- 0.24856 0.25175 0.25806 0.26726 0.27424 Alpha virt. eigenvalues -- 0.28855 0.29834 0.30071 0.30803 0.31995 Alpha virt. eigenvalues -- 0.32986 0.33395 0.34294 0.35228 0.36492 Alpha virt. eigenvalues -- 0.37360 0.38010 0.38613 0.39916 0.40811 Alpha virt. eigenvalues -- 0.43217 0.43645 0.44738 0.44950 0.48060 Alpha virt. eigenvalues -- 0.48630 0.49869 0.50420 0.50857 0.51648 Alpha virt. eigenvalues -- 0.51946 0.52498 0.52756 0.53433 0.54121 Alpha virt. eigenvalues -- 0.54170 0.54498 0.54787 0.54966 0.56286 Alpha virt. eigenvalues -- 0.56991 0.57281 0.57527 0.58178 0.58388 Alpha virt. eigenvalues -- 0.58659 0.59146 0.59324 0.59798 0.60530 Alpha virt. eigenvalues -- 0.60686 0.61051 0.61801 0.62185 0.62738 Alpha virt. eigenvalues -- 0.63778 0.64559 0.65055 0.65536 0.65731 Alpha virt. eigenvalues -- 0.66067 0.66474 0.66554 0.66813 0.67684 Alpha virt. eigenvalues -- 0.68501 0.69874 0.71033 0.71392 0.72494 Alpha virt. eigenvalues -- 0.73158 0.73603 0.74515 0.74795 0.75600 Alpha virt. eigenvalues -- 0.76788 0.77290 0.78206 0.78416 0.78889 Alpha virt. eigenvalues -- 0.79181 0.79708 0.79914 0.80600 0.81036 Alpha virt. eigenvalues -- 0.81740 0.82237 0.82581 0.82881 0.83517 Alpha virt. eigenvalues -- 0.83899 0.84414 0.85028 0.85727 0.86133 Alpha virt. eigenvalues -- 0.87013 0.87517 0.87857 0.88267 0.88535 Alpha virt. eigenvalues -- 0.88911 0.89561 0.90104 0.90592 0.91312 Alpha virt. eigenvalues -- 0.92501 0.93557 0.94031 0.94873 0.95378 Alpha virt. eigenvalues -- 0.95501 0.95991 0.97438 0.98190 0.98742 Alpha virt. eigenvalues -- 0.99284 0.99778 1.00283 1.01766 1.02380 Alpha virt. eigenvalues -- 1.03747 1.04940 1.05304 1.07292 1.08988 Alpha virt. eigenvalues -- 1.10623 1.11860 1.12685 1.13461 1.13983 Alpha virt. eigenvalues -- 1.15050 1.15503 1.16628 1.16980 1.17831 Alpha virt. eigenvalues -- 1.18614 1.19166 1.20999 1.21828 1.22003 Alpha virt. eigenvalues -- 1.22660 1.23111 1.25103 1.25605 1.27454 Alpha virt. eigenvalues -- 1.28101 1.28389 1.29824 1.30680 1.31441 Alpha virt. eigenvalues -- 1.32595 1.32881 1.34138 1.34976 1.35764 Alpha virt. eigenvalues -- 1.36495 1.36917 1.37171 1.37554 1.37885 Alpha virt. eigenvalues -- 1.38129 1.38773 1.39330 1.39919 1.41247 Alpha virt. eigenvalues -- 1.42714 1.42976 1.43492 1.44346 1.45204 Alpha virt. eigenvalues -- 1.46458 1.47331 1.48366 1.49210 1.49892 Alpha virt. eigenvalues -- 1.51410 1.51557 1.52591 1.53303 1.54786 Alpha virt. eigenvalues -- 1.56680 1.58350 1.59539 1.62598 1.63020 Alpha virt. eigenvalues -- 1.64590 1.65431 1.67719 1.68688 1.70307 Alpha virt. eigenvalues -- 1.71709 1.73173 1.74537 1.75238 1.75436 Alpha virt. eigenvalues -- 1.76271 1.76784 1.77385 1.78057 1.79489 Alpha virt. eigenvalues -- 1.80082 1.80246 1.80807 1.81339 1.81730 Alpha virt. eigenvalues -- 1.81749 1.82876 1.84573 1.85345 1.85953 Alpha virt. eigenvalues -- 1.86908 1.88257 1.89153 1.89728 1.90884 Alpha virt. eigenvalues -- 1.91320 1.91895 1.92386 1.93121 1.93239 Alpha virt. eigenvalues -- 1.93737 1.93918 1.94835 1.95593 1.96406 Alpha virt. eigenvalues -- 1.96739 1.97605 1.97828 1.98082 1.99825 Alpha virt. eigenvalues -- 2.00485 2.00744 2.02702 2.03525 2.04991 Alpha virt. eigenvalues -- 2.05237 2.05996 2.06083 2.06725 2.08223 Alpha virt. eigenvalues -- 2.08415 2.09605 2.10436 2.11027 2.11981 Alpha virt. eigenvalues -- 2.12228 2.12729 2.14286 2.15038 2.16146 Alpha virt. eigenvalues -- 2.17449 2.18268 2.19998 2.21226 2.22108 Alpha virt. eigenvalues -- 2.22737 2.23860 2.24508 2.25474 2.25806 Alpha virt. eigenvalues -- 2.26826 2.27238 2.27743 2.28359 2.29556 Alpha virt. eigenvalues -- 2.29768 2.30753 2.30880 2.31990 2.32904 Alpha virt. eigenvalues -- 2.34575 2.35037 2.35625 2.36873 2.37785 Alpha virt. eigenvalues -- 2.38645 2.39714 2.39818 2.40771 2.41266 Alpha virt. eigenvalues -- 2.42079 2.43790 2.45195 2.45648 2.46678 Alpha virt. eigenvalues -- 2.47655 2.48922 2.48996 2.49956 2.50265 Alpha virt. eigenvalues -- 2.51002 2.52422 2.53863 2.54221 2.55454 Alpha virt. eigenvalues -- 2.56818 2.57067 2.57655 2.58339 2.58586 Alpha virt. eigenvalues -- 2.58677 2.59377 2.60220 2.61080 2.61405 Alpha virt. eigenvalues -- 2.61602 2.63935 2.64740 2.65688 2.66244 Alpha virt. eigenvalues -- 2.67363 2.68559 2.68908 2.69212 2.69838 Alpha virt. eigenvalues -- 2.71797 2.72948 2.75163 2.75799 2.76057 Alpha virt. eigenvalues -- 2.77224 2.78581 2.79452 2.80289 2.82826 Alpha virt. eigenvalues -- 2.83272 2.84019 2.84591 2.87010 2.88847 Alpha virt. eigenvalues -- 2.89681 2.91395 2.91475 2.94013 2.94627 Alpha virt. eigenvalues -- 2.96561 2.98344 3.01592 3.04491 3.05251 Alpha virt. eigenvalues -- 3.05945 3.07159 3.08981 3.10637 3.12952 Alpha virt. eigenvalues -- 3.14109 3.18429 3.19145 3.19985 3.20238 Alpha virt. eigenvalues -- 3.24377 3.25983 3.27272 3.30858 3.32107 Alpha virt. eigenvalues -- 3.36002 3.36700 3.39289 3.40755 3.46016 Alpha virt. eigenvalues -- 3.47101 3.47966 3.48426 3.50330 3.52573 Alpha virt. eigenvalues -- 3.54673 3.56715 3.57461 3.78624 3.79941 Alpha virt. eigenvalues -- 3.84446 3.97046 4.03354 4.06912 4.08011 Alpha virt. eigenvalues -- 4.09232 4.10705 4.14837 4.15360 4.16359 Alpha virt. eigenvalues -- 4.18212 4.19946 4.23194 4.29350 4.32763 Alpha virt. eigenvalues -- 4.36665 4.37681 4.42109 4.43471 4.43876 Alpha virt. eigenvalues -- 4.44831 4.48977 4.53779 4.60043 4.64746 Alpha virt. eigenvalues -- 4.64911 4.76848 4.87130 4.91908 5.32946 Alpha virt. eigenvalues -- 5.70215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.358900 -0.000057 -0.000000 -0.000009 0.000012 -0.081663 2 F -0.000057 9.105690 -0.000001 0.000014 -0.000520 -0.000000 3 F -0.000000 -0.000001 9.077335 0.000000 -0.000000 -0.000000 4 O -0.000009 0.000014 0.000000 8.221499 -0.005555 0.003663 5 N 0.000012 -0.000520 -0.000000 -0.005555 6.770488 0.000009 6 N -0.081663 -0.000000 -0.000000 0.003663 0.000009 6.891007 7 N -0.000002 -0.000003 -0.000000 -0.018256 0.257661 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074421 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001782 0.000802 0.000000 0.226155 -0.037213 -0.003212 11 C -0.066038 -0.006064 -0.000000 -0.064726 0.003820 -0.064585 12 C 0.002366 -0.003708 -0.000000 -0.043595 0.228958 -0.003984 13 C -0.000201 -0.058756 0.000023 -0.055470 -0.008964 0.000049 14 C 0.003281 0.000094 -0.000000 -0.003860 -0.000082 -0.006445 15 C 0.289042 -0.000036 0.000000 -0.003711 0.000322 0.438061 16 C -0.000068 0.270912 0.003363 0.003115 -0.000176 -0.000001 17 C 0.000004 0.002988 0.003231 -0.008107 0.000961 0.000002 18 C -0.089805 -0.000000 -0.000000 0.000310 -0.000005 0.428170 19 C -0.000001 -0.037287 -0.037350 -0.000051 -0.000039 0.000000 20 C -0.000000 -0.000022 -0.041210 0.000940 -0.000000 0.000000 21 C -0.000001 0.000082 0.000000 -0.000231 0.377494 -0.000000 22 C 0.317694 0.000000 0.000000 -0.000010 -0.000000 -0.110822 23 C -0.000000 0.002561 0.289660 -0.000016 0.000013 0.000000 24 C 0.002887 -0.000000 -0.000000 0.000016 -0.000000 -0.067598 25 C 0.000000 -0.000000 0.000000 0.000286 -0.109387 -0.000000 26 C 0.000257 0.000000 0.000000 0.000000 0.000000 0.004863 27 C 0.000150 -0.000000 0.000000 -0.000079 0.000000 -0.008553 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000826 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000931 0.013412 0.000000 0.003228 -0.000019 0.003869 33 H -0.001591 0.000154 0.000000 -0.000507 -0.037200 0.002260 34 H 0.001463 0.012822 0.000000 0.003508 -0.033988 0.000168 35 H 0.000240 -0.000002 -0.000000 0.007742 -0.000002 0.007161 36 H -0.000186 0.000006 0.000000 -0.000395 -0.000001 0.000258 37 H 0.001121 -0.000000 0.000000 0.000212 0.000001 -0.000348 38 H 0.000013 0.000001 0.000000 0.287212 -0.008875 0.000030 39 H 0.000000 -0.000020 -0.000021 0.021122 0.000048 -0.000000 40 H 0.000000 -0.000486 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000942 0.000004 -0.000001 0.000000 42 H -0.000000 0.000397 0.000000 0.000001 -0.043209 -0.000000 43 H -0.029967 0.000000 -0.000000 -0.000000 0.000000 0.003983 44 H 0.000000 -0.000000 0.000000 0.000005 0.005062 -0.000000 45 H -0.000039 0.000000 0.000000 0.000000 -0.000000 0.000007 46 H 0.000123 -0.000000 -0.000000 0.000357 -0.000000 0.016939 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001782 -0.066038 0.002366 2 F -0.000003 0.000002 0.000000 0.000802 -0.006064 -0.003708 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018256 -0.000017 -0.000000 0.226155 -0.064726 -0.043595 5 N 0.257661 -0.074421 0.000000 -0.037213 0.003820 0.228958 6 N 0.000003 0.000000 -0.000000 -0.003212 -0.064585 -0.003984 7 N 6.844118 -0.061760 -0.000000 -0.000087 -0.000000 -0.058195 8 N -0.061760 6.737219 0.000000 -0.000182 0.000001 0.005261 9 N -0.000000 0.000000 6.729289 -0.000000 0.000000 0.000000 10 C -0.000087 -0.000182 -0.000000 4.955306 0.345539 0.334495 11 C -0.000000 0.000001 0.000000 0.345539 5.164110 -0.053798 12 C -0.058195 0.005261 0.000000 0.334495 -0.053798 5.072281 13 C -0.001032 -0.000374 -0.000000 0.279454 -0.068750 -0.067982 14 C -0.000001 -0.000000 -0.000000 -0.045328 0.354640 0.005247 15 C -0.000023 -0.000000 0.000000 -0.039279 0.320470 -0.008012 16 C -0.000027 -0.000052 0.000000 -0.050645 -0.000304 -0.004851 17 C 0.000720 -0.000077 -0.000000 -0.041577 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000166 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 0.000006 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 -0.000105 -0.000000 -0.000000 0.000000 0.000000 43 H 0.476555 -0.000000 0.002324 -0.000009 -0.000001 0.000000 44 H -0.000000 0.504996 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002324 -0.000000 0.549636 -0.000136 -0.004372 0.000015 46 H -0.000009 -0.000000 -0.000136 0.515746 0.000014 -0.004119 47 H -0.000001 0.000000 -0.004372 0.000014 0.526386 -0.000138 48 H 0.000000 0.000000 0.000015 -0.004119 -0.000138 0.525747 Mulliken charges: 1 1 S 0.294770 2 F -0.302977 3 F -0.292519 4 O -0.574796 5 N -0.285192 6 N -0.453987 7 N -0.323983 8 N -0.494574 9 N -0.515323 10 C 0.219787 11 C -0.148020 12 C -0.116499 13 C -0.008089 14 C -0.380169 15 C 0.033475 16 C 0.335781 17 C -0.148364 18 C 0.260807 19 C -0.240729 20 C -0.188133 21 C 0.275665 22 C -0.392780 23 C 0.365340 24 C 0.054109 25 C 0.211795 26 C -0.154212 27 C -0.143734 28 C -0.116926 29 C -0.111151 30 C 0.046911 31 C 0.272848 32 H 0.155655 33 H 0.196277 34 H 0.174820 35 H 0.170830 36 H 0.142883 37 H 0.141979 38 H 0.350896 39 H 0.161502 40 H 0.172409 41 H 0.160359 42 H 0.186368 43 H 0.190626 44 H 0.168798 45 H 0.146061 46 H 0.170837 47 H 0.164975 48 H 0.165595 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294770 2 F -0.302977 3 F -0.292519 4 O -0.223900 5 N -0.285192 6 N -0.453987 7 N -0.323983 8 N -0.494574 9 N -0.515323 10 C 0.219787 11 C 0.007635 12 C 0.254598 13 C -0.008089 14 C 0.075523 15 C 0.033475 16 C 0.335781 17 C 0.013138 18 C 0.260807 19 C -0.068320 20 C -0.027774 21 C 0.462033 22 C -0.202154 23 C 0.365340 24 C 0.054109 25 C 0.380593 26 C -0.008151 27 C 0.027103 28 C 0.048049 29 C 0.054444 30 C 0.046911 31 C 0.272848 Electronic spatial extent (au): = 17330.1588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8699 Y= -2.9817 Z= 4.4974 Tot= 7.2686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.3266 YY= -189.8324 ZZ= -166.8934 XY= -5.2321 XZ= 23.7710 YZ= -5.5722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9758 YY= 10.5184 ZZ= 33.4574 XY= -5.2321 XZ= 23.7710 YZ= -5.5722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -565.5942 YYY= 12.6779 ZZZ= -43.0456 XYY= 9.8095 XXY= -135.2797 XXZ= 203.3585 XZZ= -27.4528 YZZ= 15.5043 YYZ= -37.2184 XYZ= 21.7499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24720.9647 YYYY= -3009.1942 ZZZZ= -1940.0430 XXXY= -718.7979 XXXZ= 1504.9010 YYYX= 320.4898 YYYZ= 55.3019 ZZZX= 23.0680 ZZZY= 160.0747 XXYY= -3859.2504 XXZZ= -3338.8188 YYZZ= -814.8222 XXYZ= 96.6535 YYXZ= 51.1638 ZZXY= -49.5895 N-N= 3.094803900046D+03 E-N=-1.038962900006D+04 KE= 1.781273070432D+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 0.000588002 0.000293672 -0.000691148 2 9 -0.000199945 -0.000043477 -0.000829729 3 9 -0.001240503 -0.000168745 -0.000326263 4 8 0.000753819 0.000700583 -0.000988652 5 7 -0.001012243 0.000592648 0.000568002 6 7 0.000432605 0.000218710 -0.000921868 7 7 -0.000441616 0.000748148 0.000154799 8 7 -0.000106730 0.000624363 -0.000591917 9 7 0.000576225 0.000201323 -0.000265962 10 6 -0.000728257 -0.000408004 0.001187178 11 6 -0.000280155 0.000000613 0.000251493 12 6 0.000041341 -0.000655541 0.000427011 13 6 0.000178810 0.000064428 -0.000263427 14 6 -0.000077925 -0.000009196 0.000230050 15 6 -0.000973053 -0.000435949 0.001139631 16 6 0.000203568 -0.000161579 0.000996421 17 6 0.000346310 -0.000000909 0.000136452 18 6 0.000106819 -0.000043629 0.000392542 19 6 -0.000402933 -0.000061975 0.000005146 20 6 -0.000573347 0.000039197 -0.000488995 21 6 0.000746071 -0.002433370 0.001544090 22 6 0.000052112 -0.000112312 0.000080554 23 6 0.001860842 0.000212796 0.000570867 24 6 -0.000312731 -0.000018818 0.000083918 25 6 0.000736467 0.000770498 -0.001737131 26 6 0.000257491 -0.000255662 0.000721483 27 6 0.000147128 0.000047156 -0.000097143 28 6 0.000760303 -0.000018607 0.000419170 29 6 -0.000071860 0.000393138 -0.001209420 30 6 -0.000228407 -0.000085529 0.000128328 31 6 -0.001066734 -0.000336052 0.000403515 32 1 0.000227843 0.000022108 -0.000259288 33 1 -0.000205155 0.000208059 0.000226402 34 1 0.000184005 0.000188810 -0.000145145 35 1 -0.000043241 -0.000286317 -0.000221357 36 1 0.000066257 -0.000032239 -0.000017848 37 1 -0.000069710 0.000049188 -0.000008889 38 1 -0.000410067 -0.000046189 -0.000209405 39 1 -0.000348419 0.000087749 -0.000219596 40 1 0.000027365 -0.000013300 0.000138121 41 1 0.000165349 0.000039741 -0.000135578 42 1 0.000174237 -0.000032044 0.000001738 43 1 0.000011211 -0.000058792 0.000168100 44 1 0.000053439 0.000043304 -0.000168537 45 1 0.000125645 0.000132006 -0.000161392 46 1 0.000433090 0.000193608 -0.000260260 47 1 -0.000210126 -0.000118303 0.000253378 48 1 -0.000253200 -0.000035308 -0.000009436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433370 RMS 0.000532207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021780 RMS 0.000345219 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=-2.17178925D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05003781 RMS(Int)= 0.00072195 Iteration 2 RMS(Cart)= 0.00133360 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00045 0.00000 -0.00145 -0.00145 3.31176 R2 3.24016 -0.00045 0.00000 -0.00155 -0.00155 3.23861 R3 2.56038 -0.00084 0.00000 -0.00155 -0.00155 2.55883 R4 2.52789 0.00129 0.00000 0.00224 0.00224 2.53013 R5 2.64975 0.00135 0.00000 0.00299 0.00299 2.65274 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84603 R7 2.55189 0.00102 0.00000 0.00167 0.00167 2.55355 R8 2.73588 0.00025 0.00000 0.00064 0.00064 2.73652 R9 2.54079 -0.00118 0.00000 -0.00216 -0.00216 2.53863 R10 2.44933 0.00127 0.00000 0.00197 0.00198 2.45131 R11 2.60065 0.00084 0.00000 0.00178 0.00178 2.60243 R12 2.50272 -0.00050 0.00000 -0.00086 -0.00086 2.50187 R13 2.49601 0.00202 0.00000 0.00340 0.00340 2.49940 R14 2.55541 0.00088 0.00000 0.00175 0.00175 2.55717 R15 2.19714 0.00067 0.00000 0.00053 0.00053 2.19767 R16 2.95332 0.00038 0.00000 0.00144 0.00144 2.95476 R17 2.92331 0.00026 0.00000 0.00092 0.00092 2.92422 R18 2.90072 0.00007 0.00000 0.00024 0.00024 2.90096 R19 2.89307 0.00018 0.00000 0.00060 0.00060 2.89367 R20 2.84367 0.00041 0.00000 0.00127 0.00127 2.84495 R21 2.06967 -0.00032 0.00000 -0.00095 -0.00095 2.06872 R22 2.06594 -0.00013 0.00000 -0.00038 -0.00038 2.06556 R23 2.06024 -0.00026 0.00000 -0.00075 -0.00075 2.05949 R24 2.63601 0.00024 0.00000 0.00051 0.00051 2.63652 R25 2.63959 0.00037 0.00000 0.00082 0.00082 2.64041 R26 2.06122 0.00002 0.00000 0.00004 0.00004 2.06126 R27 2.06565 -0.00005 0.00000 -0.00014 -0.00014 2.06551 R28 2.06593 -0.00007 0.00000 -0.00021 -0.00021 2.06573 R29 2.61715 0.00006 0.00000 0.00012 0.00012 2.61727 R30 2.62874 0.00014 0.00000 0.00032 0.00032 2.62905 R31 2.04901 -0.00005 0.00000 -0.00014 -0.00014 2.04887 R32 2.59547 -0.00006 0.00000 -0.00019 -0.00019 2.59528 R33 2.77817 0.00016 0.00000 0.00045 0.00045 2.77862 R34 2.62203 0.00003 0.00000 0.00004 0.00004 2.62207 R35 2.04713 0.00009 0.00000 0.00024 0.00024 2.04737 R36 2.62027 0.00007 0.00000 0.00014 0.00014 2.62041 R37 2.04866 0.00008 0.00000 0.00021 0.00021 2.04887 R38 2.04347 -0.00006 0.00000 -0.00016 -0.00016 2.04331 R39 2.04175 0.00014 0.00000 0.00039 0.00039 2.04214 R40 2.64974 0.00061 0.00000 0.00134 0.00134 2.65108 R41 2.64975 0.00077 0.00000 0.00170 0.00170 2.65145 R42 2.04317 0.00015 0.00000 0.00042 0.00042 2.04359 R43 2.61738 -0.00011 0.00000 -0.00022 -0.00022 2.61717 R44 2.05133 -0.00020 0.00000 -0.00056 -0.00056 2.05077 R45 2.61908 -0.00021 0.00000 -0.00044 -0.00044 2.61865 R46 2.04955 -0.00022 0.00000 -0.00063 -0.00063 2.04891 R47 2.64986 0.00057 0.00000 0.00127 0.00127 2.65113 R48 2.05024 -0.00004 0.00000 -0.00010 -0.00010 2.05013 R49 2.64814 0.00039 0.00000 0.00087 0.00087 2.64901 R50 2.05044 -0.00001 0.00000 -0.00003 -0.00003 2.05041 R51 2.70211 -0.00052 0.00000 -0.00127 -0.00127 2.70084 A1 1.55971 0.00061 0.00000 0.00189 0.00190 1.56160 A2 1.87450 -0.00011 0.00000 -0.00066 -0.00066 1.87384 A3 2.09578 -0.00015 0.00000 -0.00039 -0.00039 2.09539 A4 1.90842 0.00035 0.00000 0.00110 0.00110 1.90952 A5 2.27824 -0.00020 0.00000 -0.00061 -0.00061 2.27763 A6 1.95999 -0.00034 0.00000 -0.00061 -0.00061 1.95938 A7 1.79074 0.00086 0.00000 0.00297 0.00297 1.79371 A8 1.78904 0.00077 0.00000 0.00420 0.00420 1.79324 A9 1.87317 0.00037 0.00000 0.00343 0.00343 1.87659 A10 1.90497 -0.00006 0.00000 -0.00006 -0.00006 1.90491 A11 1.93300 -0.00027 0.00000 -0.00273 -0.00273 1.93027 A12 1.91914 -0.00015 0.00000 -0.00010 -0.00010 1.91904 A13 1.90517 -0.00012 0.00000 -0.00092 -0.00092 1.90425 A14 1.92765 0.00023 0.00000 0.00046 0.00046 1.92811 A15 1.93771 0.00018 0.00000 0.00253 0.00252 1.94023 A16 1.96820 0.00017 0.00000 0.00330 0.00329 1.97149 A17 1.85570 -0.00010 0.00000 -0.00193 -0.00193 1.85377 A18 1.91768 -0.00007 0.00000 0.00143 0.00141 1.91909 A19 1.90683 -0.00018 0.00000 -0.00421 -0.00420 1.90263 A20 1.87489 -0.00003 0.00000 -0.00166 -0.00166 1.87323 A21 1.94773 -0.00024 0.00000 -0.00098 -0.00098 1.94675 A22 1.89449 -0.00022 0.00000 -0.00319 -0.00319 1.89129 A23 1.87874 0.00014 0.00000 0.00131 0.00131 1.88005 A24 1.88993 0.00032 0.00000 0.00201 0.00201 1.89194 A25 1.94354 0.00013 0.00000 0.00183 0.00182 1.94536 A26 1.90870 -0.00014 0.00000 -0.00116 -0.00116 1.90754 A27 2.15182 -0.00024 0.00000 -0.00101 -0.00101 2.15081 A28 2.10269 0.00024 0.00000 0.00091 0.00091 2.10361 A29 2.02863 0.00000 0.00000 0.00009 0.00009 2.02872 A30 1.91706 0.00055 0.00000 0.00387 0.00387 1.92092 A31 1.93154 -0.00001 0.00000 -0.00027 -0.00027 1.93127 A32 1.92188 -0.00012 0.00000 -0.00098 -0.00099 1.92090 A33 1.90171 -0.00022 0.00000 -0.00088 -0.00088 1.90082 A34 1.89815 -0.00018 0.00000 -0.00071 -0.00071 1.89744 A35 1.89294 -0.00003 0.00000 -0.00110 -0.00110 1.89184 A36 1.98190 -0.00033 0.00000 -0.00103 -0.00103 1.98086 A37 2.11087 -0.00008 0.00000 -0.00051 -0.00052 2.11035 A38 2.19021 0.00041 0.00000 0.00142 0.00142 2.19163 A39 2.08300 -0.00002 0.00000 -0.00008 -0.00008 2.08291 A40 2.04122 0.00002 0.00000 0.00007 0.00007 2.04129 A41 2.15897 -0.00000 0.00000 0.00001 0.00001 2.15898 A42 2.13395 0.00003 0.00000 0.00023 0.00023 2.13418 A43 2.04949 0.00040 0.00000 0.00248 0.00248 2.05196 A44 2.09971 -0.00043 0.00000 -0.00268 -0.00268 2.09702 A45 1.99888 0.00012 0.00000 0.00055 0.00055 1.99943 A46 2.07271 0.00071 0.00000 0.00280 0.00280 2.07551 A47 2.21158 -0.00083 0.00000 -0.00334 -0.00334 2.20824 A48 2.05018 -0.00016 0.00000 -0.00074 -0.00074 2.04944 A49 2.11160 -0.00004 0.00000 -0.00035 -0.00035 2.11125 A50 2.12140 0.00019 0.00000 0.00109 0.00109 2.12249 A51 2.06914 -0.00026 0.00000 -0.00114 -0.00114 2.06800 A52 2.12319 -0.00008 0.00000 -0.00073 -0.00073 2.12246 A53 2.09086 0.00034 0.00000 0.00186 0.00186 2.09272 A54 1.93030 -0.00083 0.00000 -0.00340 -0.00341 1.92690 A55 2.14337 0.00028 0.00000 0.00085 0.00085 2.14421 A56 2.20950 0.00055 0.00000 0.00256 0.00256 2.21206 A57 1.92428 -0.00007 0.00000 -0.00080 -0.00080 1.92348 A58 2.10812 -0.00008 0.00000 -0.00030 -0.00030 2.10782 A59 2.25077 0.00014 0.00000 0.00110 0.00110 2.25186 A60 2.07046 -0.00013 0.00000 -0.00053 -0.00053 2.06993 A61 2.08724 -0.00026 0.00000 -0.00102 -0.00102 2.08623 A62 2.12548 0.00039 0.00000 0.00155 0.00155 2.12703 A63 2.12927 -0.00073 0.00000 -0.00293 -0.00293 2.12634 A64 2.08134 0.00065 0.00000 0.00258 0.00258 2.08392 A65 2.07257 0.00007 0.00000 0.00035 0.00035 2.07292 A66 2.00623 -0.00116 0.00000 -0.00486 -0.00486 2.00137 A67 2.12190 0.00047 0.00000 0.00178 0.00178 2.12368 A68 2.15505 0.00068 0.00000 0.00307 0.00307 2.15812 A69 2.10991 -0.00009 0.00000 -0.00032 -0.00032 2.10959 A70 2.09909 0.00018 0.00000 0.00102 0.00102 2.10011 A71 2.07415 -0.00009 0.00000 -0.00069 -0.00069 2.07345 A72 2.10794 0.00019 0.00000 0.00091 0.00091 2.10885 A73 2.06872 0.00041 0.00000 0.00269 0.00269 2.07141 A74 2.10653 -0.00060 0.00000 -0.00360 -0.00360 2.10293 A75 2.09334 -0.00031 0.00000 -0.00130 -0.00130 2.09204 A76 2.10213 -0.00020 0.00000 -0.00158 -0.00158 2.10056 A77 2.08771 0.00051 0.00000 0.00288 0.00288 2.09059 A78 2.09493 -0.00054 0.00000 -0.00242 -0.00242 2.09251 A79 2.10090 0.00001 0.00000 -0.00043 -0.00043 2.10048 A80 2.08735 0.00053 0.00000 0.00284 0.00284 2.09019 A81 2.08767 0.00068 0.00000 0.00278 0.00278 2.09045 A82 2.09576 -0.00023 0.00000 -0.00094 -0.00094 2.09482 A83 2.09976 -0.00045 0.00000 -0.00184 -0.00184 2.09791 A84 3.14028 0.00000 0.00000 0.00018 0.00018 3.14046 A85 3.14113 -0.00001 0.00000 -0.00030 -0.00030 3.14083 D1 0.00636 -0.00002 0.00000 -0.00029 -0.00029 0.00607 D2 3.12720 -0.00009 0.00000 -0.00617 -0.00617 3.12104 D3 -0.00496 0.00003 0.00000 0.00139 0.00139 -0.00357 D4 3.13121 0.00002 0.00000 0.00092 0.00092 3.13213 D5 -2.77200 -0.00029 0.00000 -0.01677 -0.01677 -2.78877 D6 -0.69278 -0.00029 0.00000 -0.01496 -0.01496 -0.70774 D7 1.43309 -0.00022 0.00000 -0.01618 -0.01618 1.41691 D8 3.10663 -0.00003 0.00000 -0.00076 -0.00077 3.10586 D9 0.00209 -0.00006 0.00000 -0.00316 -0.00317 -0.00108 D10 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0.00000 -0.02684 -0.02683 -3.07171 D47 1.13919 -0.00003 0.00000 -0.02782 -0.02782 1.11137 D48 -3.07681 -0.00006 0.00000 -0.05171 -0.05170 -3.12852 D49 0.07491 -0.00006 0.00000 -0.05134 -0.05134 0.02358 D50 1.14769 -0.00029 0.00000 -0.05371 -0.05371 1.09398 D51 -1.98377 -0.00028 0.00000 -0.05335 -0.05335 -2.03711 D52 -0.96431 -0.00017 0.00000 -0.05328 -0.05328 -1.01759 D53 2.18741 -0.00016 0.00000 -0.05291 -0.05291 2.13450 D54 1.12185 0.00016 0.00000 0.00635 0.00636 1.12820 D55 -0.97865 0.00009 0.00000 0.00512 0.00512 -0.97353 D56 -3.07135 0.00021 0.00000 0.00730 0.00730 -3.06405 D57 -1.06745 -0.00014 0.00000 -0.00075 -0.00075 -1.06820 D58 3.11524 -0.00021 0.00000 -0.00199 -0.00199 3.11325 D59 1.02254 -0.00009 0.00000 0.00019 0.00019 1.02273 D60 -3.12021 0.00003 0.00000 0.00292 0.00291 -3.11730 D61 1.06248 -0.00004 0.00000 0.00168 0.00168 1.06415 D62 -1.03023 0.00009 0.00000 0.00386 0.00386 -1.02637 D63 1.94184 -0.00008 0.00000 0.00005 0.00005 1.94189 D64 -1.22312 -0.00016 0.00000 -0.00660 -0.00661 -1.22972 D65 -2.16959 0.00023 0.00000 0.00683 0.00683 -2.16276 D66 0.94864 0.00015 0.00000 0.00017 0.00017 0.94881 D67 -0.09707 -0.00004 0.00000 0.00160 0.00160 -0.09546 D68 3.02116 -0.00012 0.00000 -0.00505 -0.00506 3.01611 D69 0.00439 -0.00010 0.00000 -0.00459 -0.00459 -0.00020 D70 -3.13710 -0.00001 0.00000 -0.00055 -0.00056 -3.13765 D71 3.13625 -0.00011 0.00000 -0.00494 -0.00494 3.13131 D72 -0.00524 -0.00002 0.00000 -0.00090 -0.00090 -0.00615 D73 3.13626 0.00002 0.00000 0.00090 0.00090 3.13716 D74 0.00402 -0.00005 0.00000 -0.00223 -0.00223 0.00179 D75 0.00411 0.00003 0.00000 0.00125 0.00125 0.00536 D76 -3.12813 -0.00004 0.00000 -0.00188 -0.00188 -3.13001 D77 -3.13913 0.00009 0.00000 0.00415 0.00415 -3.13499 D78 0.00272 0.00008 0.00000 0.00341 0.00341 0.00613 D79 0.00236 0.00000 0.00000 0.00020 0.00020 0.00256 D80 -3.13897 -0.00001 0.00000 -0.00054 -0.00054 -3.13951 D81 -0.00025 -0.00002 0.00000 -0.00090 -0.00090 -0.00115 D82 -3.14158 -0.00002 0.00000 -0.00081 -0.00081 3.14079 D83 3.13173 0.00005 0.00000 0.00235 0.00234 3.13407 D84 -0.00960 0.00005 0.00000 0.00243 0.00243 -0.00717 D85 0.00291 -0.00004 0.00000 -0.00223 -0.00223 0.00068 D86 -3.13269 -0.00003 0.00000 -0.00171 -0.00171 -3.13440 D87 3.13710 0.00000 0.00000 0.00035 0.00034 3.13744 D88 0.00150 0.00001 0.00000 0.00087 0.00087 0.00237 D89 -3.02721 0.00000 0.00000 -0.00021 -0.00021 -3.02741 D90 0.11558 -0.00000 0.00000 -0.00044 -0.00044 0.11514 D91 0.12207 -0.00004 0.00000 -0.00287 -0.00287 0.11920 D92 -3.01833 -0.00004 0.00000 -0.00311 -0.00311 -3.02144 D93 3.14127 0.00001 0.00000 0.00040 0.00040 -3.14151 D94 0.00189 0.00000 0.00000 0.00021 0.00021 0.00211 D95 -0.00058 0.00003 0.00000 0.00115 0.00115 0.00056 D96 -3.13996 0.00002 0.00000 0.00096 0.00096 -3.13900 D97 3.14093 -0.00000 0.00000 -0.00007 -0.00007 3.14086 D98 -0.00290 0.00000 0.00000 0.00013 0.00013 -0.00278 D99 -0.00092 -0.00000 0.00000 -0.00015 -0.00015 -0.00108 D100 3.13843 0.00000 0.00000 0.00004 0.00004 3.13847 D101 -3.13456 -0.00001 0.00000 -0.00050 -0.00049 -3.13506 D102 0.01698 -0.00003 0.00000 -0.00143 -0.00143 0.01555 D103 0.00584 -0.00001 0.00000 -0.00026 -0.00026 0.00558 D104 -3.12580 -0.00003 0.00000 -0.00119 -0.00119 -3.12700 D105 3.13535 0.00001 0.00000 0.00072 0.00073 3.13608 D106 -0.00447 0.00002 0.00000 0.00082 0.00082 -0.00365 D107 -0.00508 0.00001 0.00000 0.00050 0.00050 -0.00458 D108 3.13828 0.00001 0.00000 0.00060 0.00060 3.13887 D109 -0.00258 -0.00000 0.00000 -0.00016 -0.00016 -0.00274 D110 -3.13971 -0.00001 0.00000 -0.00042 -0.00042 -3.14013 D111 3.12920 0.00002 0.00000 0.00077 0.00077 3.12997 D112 -0.00793 0.00001 0.00000 0.00051 0.00051 -0.00743 D113 0.00108 -0.00001 0.00000 -0.00032 -0.00032 0.00077 D114 -3.13950 0.00000 0.00000 0.00003 0.00003 -3.13947 D115 3.14088 -0.00001 0.00000 -0.00041 -0.00041 3.14046 D116 0.00029 -0.00000 0.00000 -0.00007 -0.00007 0.00023 D117 -0.00151 0.00001 0.00000 0.00034 0.00034 -0.00117 D118 -3.14105 -0.00000 0.00000 -0.00007 -0.00007 -3.14112 D119 3.13566 0.00001 0.00000 0.00059 0.00059 3.13625 D120 -0.00388 0.00000 0.00000 0.00017 0.00017 -0.00371 D121 0.00226 -0.00000 0.00000 -0.00011 -0.00011 0.00215 D122 -3.14140 0.00001 0.00000 0.00031 0.00031 -3.14108 D123 -3.14034 -0.00001 0.00000 -0.00045 -0.00045 -3.14079 D124 -0.00081 -0.00000 0.00000 -0.00003 -0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.002022 0.000002 NO RMS Force 0.000345 0.000001 NO Maximum Displacement 0.295692 0.000006 NO RMS Displacement 0.050092 0.000004 NO Predicted change in Energy=-1.123901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752122 -1.719665 2.592968 2 9 0 -3.568142 -1.192599 1.730661 3 9 0 -7.000397 -1.138994 -1.449028 4 8 0 -0.871420 0.268487 -1.246736 5 7 0 -2.101615 2.052568 0.707188 6 7 0 1.538382 -1.024753 0.255139 7 7 0 -1.743239 2.744346 -0.396884 8 7 0 -3.438830 3.785392 0.661735 9 7 0 8.615555 0.986583 -1.692281 10 6 0 -1.561638 -0.217407 -0.125094 11 6 0 -0.895252 -1.570195 0.288079 12 6 0 -1.438639 0.806018 1.029038 13 6 0 -3.037407 -0.467677 -0.465787 14 6 0 -0.817161 -2.533558 -0.899612 15 6 0 0.470839 -1.390697 0.894752 16 6 0 -3.967197 -0.938028 0.462011 17 6 0 -3.516109 -0.238775 -1.758359 18 6 0 2.645073 -0.973895 1.073171 19 6 0 -5.299489 -1.171438 0.164116 20 6 0 -4.844592 -0.458221 -2.108378 21 6 0 -3.114045 2.686345 1.322003 22 6 0 2.404932 -1.319451 2.380475 23 6 0 -5.717103 -0.921459 -1.135260 24 6 0 3.935353 -0.564422 0.499120 25 6 0 -2.577597 3.772166 -0.381931 26 6 0 5.125626 -0.620130 1.239556 27 6 0 3.984742 -0.103066 -0.825027 28 6 0 6.329019 -0.222157 0.681401 29 6 0 5.183649 0.296457 -1.393576 30 6 0 6.365899 0.240750 -0.642434 31 6 0 7.605989 0.651762 -1.222029 32 1 0 -1.539576 -2.005533 1.058626 33 1 0 -0.378284 1.012844 1.195221 34 1 0 -1.879559 0.423863 1.949521 35 1 0 -0.158644 -2.127143 -1.668357 36 1 0 -1.808361 -2.694581 -1.331223 37 1 0 -0.421801 -3.499197 -0.573764 38 1 0 -1.052267 1.226530 -1.307851 39 1 0 -2.809194 0.116562 -2.499662 40 1 0 -5.984328 -1.535600 0.920545 41 1 0 -5.204585 -0.276232 -3.114761 42 1 0 -3.569384 2.319877 2.231682 43 1 0 3.093581 -1.354264 3.212557 44 1 0 -2.553722 4.534216 -1.148863 45 1 0 5.118736 -0.985589 2.261368 46 1 0 3.064402 -0.063009 -1.396816 47 1 0 7.244709 -0.270021 1.261223 48 1 0 5.212566 0.653807 -2.417665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436896 0.000000 3 F 8.762218 4.679067 0.000000 4 O 4.618653 4.274572 6.291763 0.000000 5 N 5.092123 3.705308 6.231646 2.917900 0.000000 6 N 2.562528 5.318074 8.707927 3.120136 4.787884 7 N 5.923971 4.832831 6.620049 2.759020 1.351283 8 N 7.183271 5.093105 6.433479 4.754205 2.189267 9 N 9.355250 12.841644 15.761827 9.524540 11.034106 10 C 3.872741 2.901876 5.672938 1.403771 2.477308 11 C 2.837023 3.060712 6.362096 2.395198 3.841273 12 C 3.691122 3.003585 6.391951 2.406205 1.448106 13 C 5.028318 2.373094 4.137961 2.417296 2.933124 14 C 3.914484 4.035394 6.362317 2.823986 5.026349 15 C 1.752506 4.129328 7.834285 3.023330 4.302182 16 C 5.236784 1.354077 3.590649 3.736218 3.533295 17 C 6.272549 3.617423 3.611973 2.741068 3.651024 18 C 2.539531 6.251732 9.971150 4.392175 5.641318 19 C 6.543842 2.334968 2.344435 4.865355 4.573352 20 C 7.417351 4.111794 2.354929 4.129967 4.664268 21 C 5.997959 3.926755 6.116826 4.180169 1.343385 22 C 1.713799 6.009655 10.156667 5.139328 5.871914 23 C 7.509174 3.592360 1.338886 4.990896 5.031025 24 C 3.981425 7.629792 11.122771 5.181391 6.583077 25 C 7.077942 5.485719 6.694726 3.991828 2.090397 26 C 4.708316 8.726425 12.431337 6.552545 7.723972 27 C 4.974527 8.047651 11.051507 4.888579 6.636127 28 C 6.082631 9.999824 13.529695 7.470258 8.732160 29 C 6.292513 9.411269 12.268439 6.056914 7.782815 30 C 6.769457 10.313643 13.461507 7.262557 8.763729 31 C 8.194716 11.703898 14.717502 8.486105 9.996085 32 H 2.772689 2.286388 6.071226 3.306401 4.111883 33 H 3.270797 3.914826 7.448144 2.600077 2.071008 34 H 3.454631 2.347799 6.341581 3.355077 2.060433 35 H 4.376576 4.904219 6.916223 2.534731 5.185396 36 H 4.786001 3.837696 5.421344 3.108822 5.174606 37 H 3.817463 4.531029 7.043761 3.853634 5.940094 38 H 5.210784 4.627565 6.402803 0.976876 2.417406 39 H 6.479937 4.492831 4.499604 2.312547 3.812175 40 H 6.943388 2.571360 2.608557 5.838978 5.291119 41 H 8.375203 5.195747 2.596915 4.750006 5.446011 42 H 5.926536 3.548029 6.106002 4.856603 2.133045 43 H 2.449457 6.826470 11.120481 6.183837 6.698763 44 H 8.002557 6.489769 7.214453 4.586519 3.131757 45 H 4.440287 8.705536 12.675329 7.054181 7.986197 46 H 4.899952 7.419415 10.122285 3.952608 5.965755 47 H 6.784445 10.862286 14.526652 8.511839 9.646509 48 H 7.115854 9.885274 12.381796 6.207611 8.075796 6 7 8 9 10 6 N 0.000000 7 N 5.039869 0.000000 8 N 6.933647 2.253770 0.000000 9 N 7.610801 10.586425 12.596941 0.000000 10 C 3.225912 2.979736 4.490584 10.367300 0.000000 11 C 2.494226 4.450115 5.940683 10.045615 1.563591 12 C 3.579566 2.425521 3.607263 10.417533 1.547433 13 C 4.665610 3.463627 4.418262 11.807230 1.535123 14 C 3.026305 5.382065 7.017128 10.099299 2.553171 15 C 1.297177 4.865085 6.490894 8.870209 2.558839 16 C 5.510146 4.386749 4.757074 12.910102 2.578895 17 C 5.497255 3.727693 4.696461 12.193569 2.547149 18 C 1.377145 5.936637 7.735242 6.865701 4.438979 19 C 6.840050 5.319305 5.317879 14.203229 3.868508 20 C 6.830046 4.775357 5.259081 13.543860 3.843070 21 C 6.046116 2.199328 1.322628 12.229415 3.596641 22 C 2.314046 6.437041 7.947519 7.776694 4.819342 23 C 7.388230 5.456640 5.529391 14.469830 4.334053 24 C 2.452937 6.633037 8.563055 5.395567 5.543191 25 C 6.352762 1.323930 1.353195 11.608752 4.124904 26 C 3.741807 7.821697 9.648441 4.832886 6.836955 27 C 2.828595 6.410993 8.511169 4.835689 5.591540 28 C 4.876070 8.667421 10.558016 3.510508 7.931766 29 C 4.213293 7.413996 9.525971 3.513328 6.882732 30 C 5.070706 8.490371 10.507048 2.592180 7.957599 31 C 6.465956 9.616020 11.634270 1.162955 9.273840 32 H 3.328865 4.972056 6.107331 10.938323 2.144545 33 H 2.951129 2.719560 4.163962 9.446030 2.158026 34 H 4.080654 3.302854 3.922958 11.123254 2.194614 35 H 2.791952 5.278161 7.151714 9.310339 2.827922 36 H 4.062703 5.518982 6.972830 11.060712 2.766227 37 H 3.263782 6.384303 7.980862 10.151212 3.502953 38 H 3.771297 1.900281 4.015311 9.678437 1.934767 39 H 5.271902 3.530324 4.883768 11.486239 2.703055 40 H 7.569339 6.167690 5.904193 15.044761 4.731932 41 H 7.575230 5.337758 5.820360 13.950427 4.713028 42 H 6.417363 3.228675 2.151630 12.870427 4.002905 43 H 3.357609 7.295306 8.694547 7.747850 5.839813 44 H 7.044052 2.103803 2.149981 11.731741 4.960872 45 H 4.104318 8.250178 9.927388 5.634584 7.135314 46 H 2.445945 5.656370 7.831976 5.657229 4.800142 47 H 5.843286 9.623874 11.443067 3.490195 8.914953 48 H 4.843664 7.539040 9.702380 3.495318 7.204494 11 12 13 14 15 11 C 0.000000 12 C 2.547681 0.000000 13 C 2.524418 2.532363 0.000000 14 C 1.531266 3.906238 3.063587 0.000000 15 C 1.505482 2.913708 3.874380 2.486929 0.000000 16 C 3.141136 3.123591 1.395187 3.784503 4.482001 17 C 3.581826 3.630022 1.397245 3.645243 4.925614 18 C 3.675030 4.454968 5.908911 4.279192 2.221003 19 C 4.423989 4.423187 2.451341 4.803973 5.820532 20 C 4.751502 4.800228 2.442152 4.689173 6.175929 21 C 4.910211 2.535437 3.626282 6.120346 5.445751 22 C 3.915637 4.595328 6.200467 4.755514 2.439911 23 C 5.069221 5.096432 2.799086 5.163703 6.529300 24 C 4.938711 5.571239 7.039871 5.331072 3.583590 25 C 5.640924 3.476507 4.265528 6.567289 6.130093 26 C 6.169190 6.720699 8.340656 6.599542 4.730720 27 C 5.215920 5.803194 7.040780 5.382483 4.118635 28 C 7.359484 7.843118 9.439611 7.675289 5.977397 29 C 6.577644 7.069895 8.308458 6.653023 5.503955 30 C 7.541200 8.001510 9.431609 7.704497 6.306845 31 C 8.915639 9.321824 10.728790 9.011086 7.717692 32 H 1.094721 2.813517 2.632932 2.152995 2.108707 33 H 2.786082 1.093045 3.467251 4.142210 2.566768 34 H 2.775881 1.089836 2.822972 4.241767 3.151116 35 H 2.163428 4.185422 3.533735 1.090773 2.740096 36 H 2.172590 4.238127 2.686752 1.093021 3.442358 37 H 2.165174 4.705084 4.005393 1.093136 2.720132 38 H 3.223866 2.405652 2.742296 3.789485 3.744488 39 H 3.778865 3.847791 2.128395 3.681235 4.955047 40 H 5.128343 5.114512 3.427348 5.568528 6.456844 41 H 5.641277 5.703042 3.427882 5.408502 7.037660 42 H 5.105020 2.877185 3.915328 6.398091 5.646162 43 H 4.950756 5.474996 7.204531 5.796082 3.500332 44 H 6.486844 4.459386 5.071437 7.282252 6.959089 45 H 6.356390 6.908521 8.615584 6.900933 4.861554 46 H 4.559533 5.188194 6.185681 4.627889 3.706833 47 H 8.300387 8.752845 10.428018 8.647922 6.875721 48 H 7.040787 7.492761 8.551586 6.987230 6.134826 16 17 18 19 20 16 C 0.000000 17 C 2.371176 0.000000 18 C 6.640551 6.820420 0.000000 19 C 1.385000 2.783203 7.998842 0.000000 20 C 2.758067 1.391235 8.153726 2.424838 0.000000 21 C 3.821457 4.266921 6.828375 4.582505 4.964936 22 C 6.665585 7.304556 1.373362 8.018246 8.570129 23 C 2.369329 2.387192 8.649041 1.387541 1.386660 24 C 7.911463 7.792723 1.470383 9.260832 9.159571 25 C 4.982886 4.343157 7.205463 5.669752 5.100594 26 C 9.131542 9.154917 2.511170 10.494929 10.518560 27 C 8.098578 7.559914 2.481172 9.397701 8.929180 28 C 10.323404 10.142940 3.780218 11.678652 11.519035 29 C 9.418341 8.723837 3.760719 10.699407 10.081969 30 C 10.458594 9.956370 4.273547 11.778204 11.327518 31 C 11.802629 11.170576 5.702753 13.107129 12.531346 32 H 2.718246 3.868271 4.309962 3.953835 4.831895 33 H 4.150156 4.487330 3.619767 5.482019 5.746799 34 H 2.902700 4.106795 4.816016 4.174755 5.102552 35 H 4.523001 3.853129 4.087393 5.540724 4.993699 36 H 3.310852 3.021561 5.345554 4.091941 3.850192 37 H 4.494691 4.648479 4.300612 5.454794 5.582442 38 H 4.039125 2.901826 4.917465 5.094687 4.226222 39 H 3.350319 1.084215 6.610844 3.867328 2.150889 40 H 2.153175 3.866573 8.649010 1.083421 3.410882 41 H 3.842186 2.166144 8.924272 3.400211 1.084215 42 H 3.728798 4.740250 7.128152 4.411051 5.308493 43 H 7.589028 8.345197 2.218741 8.931408 9.598428 44 H 5.876927 4.907048 7.893300 6.466655 5.576125 45 H 9.262512 9.553873 2.744259 10.628849 10.892231 46 H 7.325591 6.592779 2.665781 8.580198 7.950767 47 H 11.260187 11.176496 4.656979 12.624306 12.551527 48 H 9.751642 8.798929 4.628971 10.977269 10.123176 21 22 23 24 25 21 C 0.000000 22 C 6.901150 0.000000 23 C 5.082352 8.859247 0.000000 24 C 7.806320 2.540031 9.796356 0.000000 25 C 2.090497 7.640750 5.696852 7.874057 0.000000 26 C 8.878724 3.031984 11.103843 1.402889 9.014495 27 C 7.923593 3.775002 9.741243 1.403088 7.634007 28 C 9.901575 4.414676 12.202391 2.424873 9.819017 29 C 9.051942 4.957408 10.971621 2.425213 8.563931 30 C 9.985453 5.221252 12.148768 2.803391 9.618985 31 C 11.204050 6.626818 13.415936 4.232615 10.684012 32 H 4.956010 4.216294 4.841496 5.688998 6.044377 33 H 3.209528 3.819780 6.138051 4.645405 3.865003 34 H 2.652652 4.645614 5.104167 6.074007 4.139332 35 H 6.391111 4.859766 5.712647 4.888850 6.504466 36 H 6.139933 5.780962 4.296584 6.393589 6.581163 37 H 7.007356 4.633491 5.916100 5.361788 7.586632 38 H 3.646658 5.660212 5.138515 5.599018 3.108733 39 H 4.615392 7.284572 3.375651 7.412513 4.231060 40 H 5.120988 8.518087 2.162154 9.976014 6.440081 41 H 5.729929 9.444082 2.144159 9.832683 5.546075 42 H 1.081272 6.997092 5.143467 8.224477 3.150200 43 H 7.644300 1.080652 9.834581 2.948757 8.447656 44 H 3.135883 8.444519 6.306469 8.415465 1.081422 45 H 9.063343 2.736857 11.355907 2.164093 9.426389 46 H 7.288630 4.035032 8.827241 2.145820 6.897152 47 H 10.772538 5.077152 13.197579 3.408711 10.747880 48 H 9.351405 5.899043 11.116821 3.409251 8.634525 26 27 28 29 30 26 C 0.000000 27 C 2.414844 0.000000 28 C 1.384945 2.789111 0.000000 29 C 2.788706 1.385729 2.426183 0.000000 30 C 2.412732 2.412770 1.402919 1.401796 0.000000 31 C 3.718778 3.720323 2.453046 2.454261 1.429225 32 H 6.810066 6.138862 8.076974 7.517594 8.392611 33 H 5.741218 4.935854 6.839382 6.176583 7.032574 34 H 7.118046 6.508902 8.331039 7.815462 8.645191 35 H 6.216957 4.687829 7.158219 5.872771 7.016345 36 H 7.680653 6.366493 8.739593 7.605157 8.712585 37 H 6.507773 5.569063 7.608417 6.819103 7.750148 38 H 6.932950 5.231865 7.780694 6.305477 7.512904 39 H 8.802604 7.000729 9.681985 8.071018 9.362001 40 H 11.152171 10.221621 12.385509 11.551420 12.574833 41 H 11.215686 9.471885 12.142396 10.545419 11.842963 42 H 9.232072 8.501703 10.336522 9.687741 10.549557 43 H 2.925900 4.319925 4.261041 5.320688 5.302177 44 H 9.552183 8.022516 10.240900 8.825270 9.912111 45 H 1.085223 3.404501 2.131645 3.873819 3.389895 46 H 3.392563 1.084239 3.873246 2.149520 3.400183 47 H 2.147920 3.873977 1.084884 3.408347 2.158033 48 H 3.873724 2.148698 3.408517 1.085031 2.156905 31 32 33 34 35 31 C 0.000000 32 H 9.793057 0.000000 33 H 8.349976 3.236951 0.000000 34 H 10.004313 2.609836 1.780363 0.000000 35 H 8.258998 3.059117 4.255330 4.749549 0.000000 36 H 9.991993 2.501681 4.708826 4.526924 1.776855 37 H 9.060691 2.478941 4.846619 4.886965 1.774801 38 H 8.677737 4.035333 2.601016 3.455309 3.489362 39 H 10.506894 4.333201 4.512739 4.555644 3.570812 40 H 13.930969 4.471658 6.164231 4.663413 6.402416 41 H 12.982851 5.817210 6.597791 6.098597 5.565921 42 H 11.815231 4.919893 3.600793 2.555385 6.827842 43 H 6.637131 5.150700 4.661189 5.430387 5.915879 44 H 10.876513 6.976375 4.756818 5.191289 7.097885 45 H 4.582729 6.842514 5.945387 7.145623 6.678070 46 H 4.600811 5.567693 4.441644 5.989805 3.836979 47 H 2.673341 8.956378 7.730467 9.176464 8.175633 48 H 2.675448 8.046621 6.666292 8.332072 6.094673 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.993412 4.823782 0.000000 39 H 3.204598 4.741566 2.395670 0.000000 40 H 4.883891 6.085259 6.076210 4.950649 0.000000 41 H 4.534728 6.302317 4.771264 2.504103 4.298569 42 H 6.398459 7.186058 4.478792 5.274287 4.734526 43 H 6.816995 5.594182 6.654520 8.344790 9.364541 44 H 7.269410 8.331359 3.635991 4.626617 7.272838 45 H 7.988244 6.712209 7.464187 9.313121 11.197248 46 H 5.538348 4.963710 4.314834 5.978934 9.456120 47 H 9.724060 8.518811 8.813604 10.741261 13.293802 48 H 7.854011 7.238336 6.388101 8.040149 11.887287 41 42 43 44 45 41 H 0.000000 42 H 6.164261 0.000000 43 H 10.490789 7.671801 0.000000 44 H 5.833715 4.166887 9.251389 0.000000 45 H 11.660914 9.295721 2.267583 10.048111 0.000000 46 H 8.448251 7.927879 4.786910 7.263558 4.295784 47 H 13.195992 11.162167 4.713295 11.175798 2.456031 48 H 10.481792 10.075458 6.342069 8.773976 4.958808 46 47 48 46 H 0.000000 47 H 4.958124 0.000000 48 H 2.484063 4.303171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2713570 0.0628693 0.0596560 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3553255387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.006807 -0.007562 -0.007154 Rot= 1.000000 0.000562 0.000119 -0.000473 Ang= 0.09 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2351 2265. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2265 2130. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20087883 A.U. after 11 cycles NFock= 11 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 0.000030988 -0.000023173 -0.000125517 2 9 -0.000274974 0.000750255 -0.000058207 3 9 -0.000430030 -0.000085322 -0.000103119 4 8 0.000251756 -0.001564413 0.000166923 5 7 -0.000267841 0.000357299 0.000013613 6 7 0.000458209 0.000236299 -0.000218483 7 7 -0.000228497 0.000047487 -0.000261929 8 7 -0.000523042 0.000862690 0.000106520 9 7 0.000068862 0.000015854 -0.000040948 10 6 0.000053560 -0.000665632 -0.000339806 11 6 -0.000054905 0.000321388 0.000125789 12 6 0.000427533 -0.000423773 -0.000417458 13 6 -0.000089999 0.000114397 -0.000111002 14 6 0.000133142 0.000259513 0.000061076 15 6 -0.000168079 0.000038156 0.000142994 16 6 0.000129870 -0.000158513 0.000450847 17 6 0.000136712 0.000364596 0.000428606 18 6 -0.000173274 -0.000158948 -0.000287556 19 6 -0.000275368 -0.000012835 -0.000127214 20 6 -0.000322325 0.000022447 -0.000071063 21 6 0.000408433 0.000021176 -0.000822877 22 6 -0.000103024 0.000014839 0.000145223 23 6 0.000692911 0.000148452 0.000194298 24 6 -0.000185526 0.000052562 -0.000185002 25 6 -0.000335924 -0.000603807 0.001094071 26 6 -0.000077651 -0.000013868 0.000016807 27 6 -0.000112548 -0.000211102 0.000477629 28 6 0.000156375 0.000081124 -0.000163851 29 6 0.000190489 0.000085405 -0.000139731 30 6 -0.000072197 -0.000061441 0.000146856 31 6 -0.000015351 0.000009512 0.000004344 32 1 0.000366188 -0.000002090 -0.000319230 33 1 0.000008804 0.000022119 0.000206853 34 1 -0.000327100 -0.000213323 0.000197390 35 1 0.000030760 -0.000047570 -0.000172925 36 1 0.000056563 -0.000013421 -0.000014438 37 1 0.000056007 -0.000007495 -0.000023984 38 1 0.000664675 0.000757133 0.000219216 39 1 -0.000208557 -0.000349772 -0.000207785 40 1 0.000036476 -0.000033437 -0.000014094 41 1 0.000069544 0.000001448 0.000029251 42 1 -0.000000266 0.000102818 -0.000057251 43 1 -0.000101741 0.000014969 0.000019762 44 1 -0.000026300 -0.000076698 0.000091326 45 1 0.000023861 0.000024857 -0.000043747 46 1 -0.000024340 0.000028076 -0.000058899 47 1 -0.000035570 -0.000002330 -0.000017274 48 1 -0.000017289 -0.000025909 0.000063995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564413 RMS 0.000298576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499950 RMS 0.000334095 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= 6.51D-05 DEPred=-1.12D-04 R=-5.79D-01 Trust test=-5.79D-01 RLast= 1.86D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00218 0.00251 0.00356 0.00662 0.00703 Eigenvalues --- 0.01062 0.01160 0.01236 0.01379 0.01672 Eigenvalues --- 0.01679 0.01693 0.01693 0.01784 0.01791 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02169 0.02171 0.02172 0.02182 Eigenvalues --- 0.02204 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02260 0.02268 0.02273 0.02362 0.02432 Eigenvalues --- 0.02485 0.02530 0.02560 0.03710 0.04594 Eigenvalues --- 0.04820 0.05029 0.05433 0.05607 0.05682 Eigenvalues --- 0.05769 0.06419 0.06917 0.09272 0.12708 Eigenvalues --- 0.14735 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 0.16878 Eigenvalues --- 0.16932 0.17986 0.18366 0.21564 0.22041 Eigenvalues --- 0.22364 0.22663 0.23269 0.23594 0.23729 Eigenvalues --- 0.23932 0.24049 0.24577 0.24666 0.24992 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26270 0.27223 0.27896 0.29009 Eigenvalues --- 0.29327 0.29601 0.31883 0.33252 0.34185 Eigenvalues --- 0.34440 0.34440 0.34457 0.34727 0.34850 Eigenvalues --- 0.35320 0.35392 0.35403 0.35440 0.35482 Eigenvalues --- 0.35505 0.35598 0.35727 0.35829 0.35856 Eigenvalues --- 0.35939 0.38633 0.40935 0.41547 0.42301 Eigenvalues --- 0.42750 0.43000 0.44530 0.45275 0.45325 Eigenvalues --- 0.46573 0.46620 0.47153 0.47389 0.47560 Eigenvalues --- 0.47602 0.48004 0.48129 0.48778 0.51789 Eigenvalues --- 0.52070 0.53584 0.55044 0.56371 0.58032 Eigenvalues --- 0.60750 0.64973 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.09089985D-04. DidBck=T Rises=T En-DIIS coefs: 0.44366 0.55634 Iteration 1 RMS(Cart)= 0.04320433 RMS(Int)= 0.00048044 Iteration 2 RMS(Cart)= 0.00087366 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31176 -0.00016 0.00081 -0.00162 -0.00082 3.31094 R2 3.23861 -0.00018 0.00086 -0.00173 -0.00087 3.23774 R3 2.55883 -0.00028 0.00086 -0.00172 -0.00085 2.55798 R4 2.53013 0.00045 -0.00125 0.00249 0.00125 2.53138 R5 2.65274 -0.00014 -0.00166 0.00282 0.00116 2.65390 R6 1.84603 0.00060 -0.00003 0.00050 0.00047 1.84649 R7 2.55355 -0.00033 -0.00093 0.00143 0.00050 2.55405 R8 2.73652 0.00103 -0.00036 0.00164 0.00128 2.73781 R9 2.53863 0.00014 0.00120 -0.00202 -0.00082 2.53781 R10 2.45131 0.00029 -0.00110 0.00211 0.00101 2.45231 R11 2.60243 -0.00025 -0.00099 0.00156 0.00057 2.60300 R12 2.50187 0.00027 0.00048 -0.00067 -0.00019 2.50167 R13 2.49940 -0.00013 -0.00189 0.00325 0.00136 2.50076 R14 2.55717 -0.00048 -0.00098 0.00138 0.00040 2.55757 R15 2.19767 0.00008 -0.00029 0.00054 0.00025 2.19792 R16 2.95476 -0.00050 -0.00080 0.00070 -0.00010 2.95466 R17 2.92422 0.00009 -0.00051 0.00103 0.00052 2.92474 R18 2.90096 0.00030 -0.00013 0.00063 0.00049 2.90146 R19 2.89367 0.00001 -0.00034 0.00060 0.00027 2.89394 R20 2.84495 -0.00023 -0.00071 0.00098 0.00027 2.84522 R21 2.06872 -0.00044 0.00053 -0.00142 -0.00089 2.06784 R22 2.06556 0.00004 0.00021 -0.00033 -0.00012 2.06544 R23 2.05949 0.00037 0.00042 -0.00033 0.00009 2.05958 R24 2.63652 0.00026 -0.00029 0.00073 0.00044 2.63696 R25 2.64041 -0.00002 -0.00046 0.00080 0.00034 2.64075 R26 2.06126 0.00012 -0.00002 0.00018 0.00015 2.06141 R27 2.06551 -0.00004 0.00008 -0.00019 -0.00011 2.06540 R28 2.06573 0.00002 0.00011 -0.00018 -0.00006 2.06566 R29 2.61727 0.00011 -0.00007 0.00021 0.00015 2.61742 R30 2.62905 0.00012 -0.00018 0.00041 0.00023 2.62928 R31 2.04887 -0.00011 0.00008 -0.00026 -0.00018 2.04869 R32 2.59528 0.00018 0.00011 -0.00006 0.00005 2.59532 R33 2.77862 -0.00012 -0.00025 0.00031 0.00006 2.77868 R34 2.62207 -0.00018 -0.00002 -0.00011 -0.00014 2.62194 R35 2.04737 -0.00002 -0.00013 0.00021 0.00008 2.04745 R36 2.62041 -0.00015 -0.00008 0.00001 -0.00007 2.62033 R37 2.04887 -0.00005 -0.00012 0.00016 0.00004 2.04891 R38 2.04331 -0.00009 0.00009 -0.00025 -0.00016 2.04315 R39 2.04214 -0.00005 -0.00022 0.00033 0.00011 2.04225 R40 2.65108 0.00004 -0.00075 0.00135 0.00061 2.65168 R41 2.65145 -0.00033 -0.00095 0.00139 0.00045 2.65190 R42 2.04359 -0.00012 -0.00023 0.00029 0.00006 2.04365 R43 2.61717 0.00014 0.00012 -0.00010 0.00002 2.61719 R44 2.05077 -0.00005 0.00031 -0.00060 -0.00029 2.05048 R45 2.61865 0.00018 0.00024 -0.00029 -0.00004 2.61860 R46 2.04891 0.00005 0.00035 -0.00056 -0.00021 2.04870 R47 2.65113 -0.00016 -0.00071 0.00112 0.00042 2.65155 R48 2.05013 -0.00004 0.00006 -0.00014 -0.00009 2.05005 R49 2.64901 -0.00005 -0.00048 0.00081 0.00033 2.64934 R50 2.05041 -0.00007 0.00002 -0.00010 -0.00009 2.05032 R51 2.70084 0.00007 0.00071 -0.00118 -0.00048 2.70037 A1 1.56160 -0.00005 -0.00105 0.00177 0.00071 1.56232 A2 1.87384 0.00045 0.00037 0.00042 0.00079 1.87462 A3 2.09539 0.00124 0.00022 0.00149 0.00171 2.09710 A4 1.90952 -0.00042 -0.00061 0.00044 -0.00017 1.90935 A5 2.27763 -0.00083 0.00034 -0.00185 -0.00151 2.27611 A6 1.95938 -0.00023 0.00034 -0.00093 -0.00059 1.95879 A7 1.79371 -0.00029 -0.00165 0.00246 0.00081 1.79452 A8 1.79324 -0.00092 -0.00234 0.00258 0.00024 1.79348 A9 1.87659 -0.00139 -0.00191 -0.00021 -0.00212 1.87447 A10 1.90491 0.00089 0.00003 0.00191 0.00195 1.90686 A11 1.93027 0.00066 0.00152 0.00012 0.00164 1.93191 A12 1.91904 0.00023 0.00006 -0.00055 -0.00049 1.91854 A13 1.90425 0.00112 0.00051 0.00159 0.00210 1.90634 A14 1.92811 -0.00150 -0.00025 -0.00279 -0.00304 1.92507 A15 1.94023 -0.00002 -0.00140 0.00215 0.00075 1.94098 A16 1.97149 -0.00016 -0.00183 0.00237 0.00054 1.97203 A17 1.85377 0.00018 0.00107 -0.00062 0.00045 1.85422 A18 1.91909 0.00001 -0.00078 0.00081 0.00003 1.91912 A19 1.90263 0.00002 0.00234 -0.00353 -0.00120 1.90143 A20 1.87323 -0.00001 0.00092 -0.00162 -0.00070 1.87253 A21 1.94675 0.00112 0.00054 0.00107 0.00161 1.94836 A22 1.89129 0.00010 0.00178 -0.00048 0.00129 1.89258 A23 1.88005 -0.00078 -0.00073 -0.00222 -0.00295 1.87710 A24 1.89194 -0.00015 -0.00112 0.00342 0.00230 1.89423 A25 1.94536 -0.00043 -0.00102 -0.00052 -0.00153 1.94383 A26 1.90754 0.00015 0.00064 -0.00136 -0.00071 1.90683 A27 2.15081 -0.00039 0.00056 -0.00158 -0.00103 2.14979 A28 2.10361 0.00054 -0.00051 0.00171 0.00119 2.10480 A29 2.02872 -0.00015 -0.00005 -0.00008 -0.00013 2.02859 A30 1.92092 0.00018 -0.00215 0.00422 0.00207 1.92299 A31 1.93127 0.00003 0.00015 -0.00020 -0.00005 1.93122 A32 1.92090 -0.00001 0.00055 -0.00100 -0.00046 1.92044 A33 1.90082 -0.00010 0.00049 -0.00108 -0.00059 1.90023 A34 1.89744 -0.00009 0.00039 -0.00090 -0.00051 1.89694 A35 1.89184 -0.00001 0.00061 -0.00112 -0.00051 1.89133 A36 1.98086 0.00016 0.00057 -0.00075 -0.00018 1.98069 A37 2.11035 -0.00026 0.00029 -0.00092 -0.00063 2.10972 A38 2.19163 0.00010 -0.00079 0.00153 0.00074 2.19237 A39 2.08291 0.00002 0.00005 -0.00006 -0.00001 2.08290 A40 2.04129 -0.00005 -0.00004 -0.00002 -0.00006 2.04122 A41 2.15898 0.00003 -0.00000 0.00009 0.00009 2.15906 A42 2.13418 0.00004 -0.00013 0.00029 0.00017 2.13435 A43 2.05196 0.00028 -0.00138 0.00309 0.00171 2.05367 A44 2.09702 -0.00032 0.00149 -0.00338 -0.00189 2.09513 A45 1.99943 0.00010 -0.00031 0.00067 0.00037 1.99980 A46 2.07551 -0.00015 -0.00156 0.00253 0.00097 2.07648 A47 2.20824 0.00005 0.00186 -0.00320 -0.00134 2.20690 A48 2.04944 -0.00003 0.00041 -0.00079 -0.00038 2.04906 A49 2.11125 -0.00000 0.00019 -0.00035 -0.00016 2.11109 A50 2.12249 0.00003 -0.00060 0.00114 0.00054 2.12303 A51 2.06800 0.00002 0.00063 -0.00112 -0.00049 2.06752 A52 2.12246 -0.00007 0.00040 -0.00085 -0.00044 2.12202 A53 2.09272 0.00005 -0.00104 0.00197 0.00093 2.09365 A54 1.92690 0.00082 0.00189 -0.00201 -0.00011 1.92678 A55 2.14421 -0.00033 -0.00047 0.00036 -0.00011 2.14410 A56 2.21206 -0.00049 -0.00142 0.00164 0.00022 2.21228 A57 1.92348 0.00003 0.00045 -0.00077 -0.00032 1.92315 A58 2.10782 -0.00010 0.00017 -0.00050 -0.00034 2.10749 A59 2.25186 0.00007 -0.00061 0.00127 0.00066 2.25253 A60 2.06993 -0.00005 0.00030 -0.00058 -0.00028 2.06965 A61 2.08623 -0.00004 0.00057 -0.00104 -0.00047 2.08576 A62 2.12703 0.00009 -0.00086 0.00162 0.00076 2.12778 A63 2.12634 0.00016 0.00163 -0.00262 -0.00099 2.12535 A64 2.08392 -0.00010 -0.00143 0.00239 0.00096 2.08488 A65 2.07292 -0.00007 -0.00020 0.00023 0.00004 2.07296 A66 2.00137 0.00080 0.00270 -0.00347 -0.00077 2.00060 A67 2.12368 -0.00038 -0.00099 0.00115 0.00016 2.12384 A68 2.15812 -0.00042 -0.00171 0.00232 0.00061 2.15872 A69 2.10959 0.00004 0.00018 -0.00024 -0.00007 2.10952 A70 2.10011 0.00001 -0.00057 0.00103 0.00046 2.10057 A71 2.07345 -0.00005 0.00039 -0.00078 -0.00039 2.07306 A72 2.10885 0.00007 -0.00050 0.00099 0.00048 2.10933 A73 2.07141 0.00001 -0.00150 0.00270 0.00120 2.07261 A74 2.10293 -0.00008 0.00200 -0.00369 -0.00169 2.10124 A75 2.09204 -0.00001 0.00073 -0.00128 -0.00056 2.09148 A76 2.10056 -0.00000 0.00088 -0.00156 -0.00068 2.09987 A77 2.09059 0.00001 -0.00160 0.00284 0.00124 2.09183 A78 2.09251 0.00001 0.00134 -0.00237 -0.00102 2.09149 A79 2.10048 -0.00002 0.00024 -0.00046 -0.00022 2.10025 A80 2.09019 0.00001 -0.00158 0.00283 0.00125 2.09144 A81 2.09045 -0.00004 -0.00155 0.00267 0.00113 2.09158 A82 2.09482 0.00004 0.00052 -0.00086 -0.00034 2.09448 A83 2.09791 0.00000 0.00103 -0.00181 -0.00079 2.09713 A84 3.14046 0.00001 -0.00010 0.00042 0.00032 3.14078 A85 3.14083 0.00002 0.00017 0.00012 0.00029 3.14112 D1 0.00607 0.00003 0.00016 0.00039 0.00056 0.00663 D2 3.12104 0.00003 0.00343 -0.00521 -0.00178 3.11926 D3 -0.00357 -0.00005 -0.00077 0.00026 -0.00052 -0.00409 D4 3.13213 -0.00003 -0.00051 0.00023 -0.00028 3.13185 D5 -2.78877 0.00077 0.00933 -0.00456 0.00477 -2.78400 D6 -0.70774 0.00075 0.00832 -0.00427 0.00405 -0.70369 D7 1.41691 -0.00012 0.00900 -0.00641 0.00259 1.41950 D8 3.10586 0.00004 0.00043 0.00023 0.00066 3.10652 D9 -0.00108 0.00009 0.00176 -0.00159 0.00018 -0.00090 D10 -1.00201 -0.00019 -0.00002 0.00062 0.00060 -1.00141 D11 1.07925 0.00036 0.00007 0.00517 0.00524 1.08449 D12 3.14108 0.00016 0.00139 0.00208 0.00348 -3.13863 D13 2.09661 -0.00023 -0.00170 0.00295 0.00124 2.09785 D14 -2.10532 0.00032 -0.00161 0.00749 0.00588 -2.09944 D15 -0.04349 0.00013 -0.00029 0.00441 0.00412 -0.03937 D16 -0.00403 -0.00012 -0.00185 0.00131 -0.00054 -0.00457 D17 -3.13994 -0.00000 -0.00203 0.00335 0.00132 -3.13863 D18 -3.10618 -0.00012 -0.00032 -0.00085 -0.00117 -3.10736 D19 0.04108 0.00000 -0.00050 0.00119 0.00069 0.04177 D20 -0.00675 0.00000 0.00050 -0.00092 -0.00042 -0.00718 D21 -3.12026 0.00000 -0.00296 0.00503 0.00207 -3.11819 D22 0.00398 -0.00004 -0.00114 0.00115 0.00001 0.00399 D23 -3.13318 -0.00000 0.00016 -0.00015 0.00001 -3.13317 D24 0.00592 -0.00003 -0.00117 0.00140 0.00023 0.00615 D25 3.14154 -0.00002 -0.00103 0.00143 0.00040 -3.14125 D26 0.00710 0.00009 0.00104 -0.00040 0.00063 0.00774 D27 -3.14044 -0.00004 0.00123 -0.00254 -0.00132 3.14143 D28 -0.00827 -0.00003 0.00012 -0.00066 -0.00054 -0.00881 D29 3.13943 -0.00004 -0.00003 -0.00068 -0.00071 3.13872 D30 -0.92420 0.00009 0.01868 -0.01909 -0.00041 -0.92461 D31 1.24279 -0.00004 0.01519 -0.01457 0.00062 1.24341 D32 -2.99156 -0.00003 0.01598 -0.01564 0.00035 -2.99121 D33 -2.99617 -0.00029 0.01972 -0.02096 -0.00123 -2.99741 D34 -0.82918 -0.00042 0.01624 -0.01643 -0.00020 -0.82938 D35 1.21966 -0.00042 0.01703 -0.01750 -0.00047 1.21918 D36 1.16991 0.00070 0.01967 -0.01818 0.00150 1.17141 D37 -2.94629 0.00057 0.01619 -0.01366 0.00253 -2.94375 D38 -0.89745 0.00058 0.01698 -0.01472 0.00226 -0.89519 D39 1.13512 0.00121 0.01848 0.02037 0.03885 1.17397 D40 -0.94576 0.00051 0.01668 0.01814 0.03481 -0.91095 D41 -3.04586 0.00068 0.01723 0.01792 0.03515 -3.01071 D42 -3.09358 0.00019 0.01622 0.02092 0.03715 -3.05644 D43 1.10872 -0.00051 0.01442 0.01869 0.03311 1.14183 D44 -0.99138 -0.00034 0.01497 0.01847 0.03344 -0.95794 D45 -0.99083 0.00077 0.01673 0.02076 0.03749 -0.95334 D46 -3.07171 0.00007 0.01493 0.01852 0.03345 -3.03826 D47 1.11137 0.00025 0.01548 0.01830 0.03378 1.14516 D48 -3.12852 0.00030 0.02877 0.01780 0.04656 -3.08195 D49 0.02358 0.00004 0.02856 0.01136 0.03992 0.06350 D50 1.09398 0.00092 0.02988 0.01702 0.04690 1.14088 D51 -2.03711 0.00067 0.02968 0.01058 0.04026 -1.99685 D52 -1.01759 0.00085 0.02964 0.01843 0.04808 -0.96952 D53 2.13450 0.00060 0.02944 0.01200 0.04144 2.17594 D54 1.12820 -0.00016 -0.00354 0.00341 -0.00013 1.12808 D55 -0.97353 -0.00017 -0.00285 0.00214 -0.00070 -0.97423 D56 -3.06405 -0.00016 -0.00406 0.00432 0.00026 -3.06379 D57 -1.06820 0.00006 0.00042 -0.00182 -0.00140 -1.06960 D58 3.11325 0.00005 0.00111 -0.00308 -0.00198 3.11127 D59 1.02273 0.00006 -0.00010 -0.00091 -0.00102 1.02171 D60 -3.11730 0.00006 -0.00162 0.00176 0.00013 -3.11716 D61 1.06415 0.00005 -0.00093 0.00049 -0.00044 1.06371 D62 -1.02637 0.00006 -0.00215 0.00266 0.00052 -1.02585 D63 1.94189 0.00007 -0.00003 0.00009 0.00006 1.94195 D64 -1.22972 0.00008 0.00367 -0.00626 -0.00259 -1.23231 D65 -2.16276 -0.00007 -0.00380 0.00527 0.00147 -2.16129 D66 0.94881 -0.00007 -0.00010 -0.00108 -0.00118 0.94763 D67 -0.09546 -0.00005 -0.00089 0.00054 -0.00035 -0.09581 D68 3.01611 -0.00005 0.00281 -0.00582 -0.00300 3.01310 D69 -0.00020 0.00032 0.00255 -0.00057 0.00199 0.00179 D70 -3.13765 -0.00012 0.00031 -0.00377 -0.00345 -3.14110 D71 3.13131 0.00056 0.00275 0.00562 0.00837 3.13968 D72 -0.00615 0.00013 0.00050 0.00243 0.00293 -0.00322 D73 3.13716 0.00008 -0.00050 0.00354 0.00304 3.14020 D74 0.00179 0.00029 0.00124 0.00423 0.00548 0.00727 D75 0.00536 -0.00015 -0.00070 -0.00245 -0.00315 0.00221 D76 -3.13001 0.00006 0.00105 -0.00176 -0.00071 -3.13072 D77 -3.13499 -0.00045 -0.00231 -0.00383 -0.00614 -3.14112 D78 0.00613 -0.00037 -0.00190 -0.00299 -0.00488 0.00124 D79 0.00256 -0.00003 -0.00011 -0.00071 -0.00082 0.00174 D80 -3.13951 0.00006 0.00030 0.00014 0.00044 -3.13908 D81 -0.00115 0.00007 0.00050 0.00080 0.00130 0.00015 D82 3.14079 0.00010 0.00045 0.00122 0.00167 -3.14072 D83 3.13407 -0.00014 -0.00130 0.00011 -0.00118 3.13289 D84 -0.00717 -0.00011 -0.00135 0.00053 -0.00082 -0.00799 D85 0.00068 0.00007 0.00124 -0.00084 0.00040 0.00108 D86 -3.13440 0.00004 0.00095 -0.00080 0.00015 -3.13425 D87 3.13744 0.00002 -0.00019 0.00060 0.00041 3.13785 D88 0.00237 -0.00000 -0.00048 0.00064 0.00016 0.00252 D89 -3.02741 -0.00004 0.00012 -0.00120 -0.00108 -3.02850 D90 0.11514 -0.00004 0.00025 -0.00151 -0.00127 0.11387 D91 0.11920 0.00001 0.00160 -0.00269 -0.00109 0.11810 D92 -3.02144 0.00001 0.00173 -0.00301 -0.00128 -3.02271 D93 -3.14151 -0.00000 -0.00022 0.00039 0.00017 -3.14134 D94 0.00211 -0.00006 -0.00012 -0.00112 -0.00124 0.00087 D95 0.00056 -0.00009 -0.00064 -0.00046 -0.00109 -0.00053 D96 -3.13900 -0.00015 -0.00053 -0.00197 -0.00250 -3.14150 D97 3.14086 -0.00002 0.00004 -0.00046 -0.00042 3.14044 D98 -0.00278 0.00004 -0.00007 0.00107 0.00100 -0.00178 D99 -0.00108 -0.00005 0.00008 -0.00086 -0.00078 -0.00185 D100 3.13847 0.00001 -0.00002 0.00066 0.00064 3.13911 D101 -3.13506 -0.00001 0.00028 -0.00060 -0.00033 -3.13539 D102 0.01555 -0.00001 0.00080 -0.00152 -0.00072 0.01483 D103 0.00558 -0.00000 0.00014 -0.00029 -0.00014 0.00543 D104 -3.12700 -0.00000 0.00066 -0.00120 -0.00054 -3.12754 D105 3.13608 0.00001 -0.00040 0.00082 0.00041 3.13649 D106 -0.00365 0.00001 -0.00046 0.00095 0.00049 -0.00316 D107 -0.00458 0.00000 -0.00028 0.00051 0.00024 -0.00435 D108 3.13887 0.00000 -0.00033 0.00065 0.00031 3.13919 D109 -0.00274 0.00000 0.00009 -0.00014 -0.00006 -0.00280 D110 -3.14013 0.00000 0.00023 -0.00037 -0.00014 -3.14027 D111 3.12997 0.00000 -0.00043 0.00077 0.00034 3.13031 D112 -0.00743 0.00000 -0.00028 0.00054 0.00026 -0.00717 D113 0.00077 0.00000 0.00018 -0.00031 -0.00013 0.00064 D114 -3.13947 -0.00000 -0.00001 -0.00001 -0.00003 -3.13950 D115 3.14046 -0.00000 0.00023 -0.00043 -0.00021 3.14026 D116 0.00023 -0.00000 0.00004 -0.00014 -0.00010 0.00012 D117 -0.00117 0.00000 -0.00019 0.00036 0.00016 -0.00101 D118 -3.14112 0.00001 0.00004 0.00002 0.00006 -3.14106 D119 3.13625 -0.00000 -0.00033 0.00057 0.00024 3.13649 D120 -0.00371 0.00000 -0.00010 0.00023 0.00014 -0.00357 D121 0.00215 -0.00000 0.00006 -0.00013 -0.00007 0.00208 D122 -3.14108 -0.00001 -0.00017 0.00021 0.00003 -3.14105 D123 -3.14079 0.00000 0.00025 -0.00042 -0.00017 -3.14096 D124 -0.00084 -0.00000 0.00002 -0.00008 -0.00007 -0.00091 Item Value Threshold Converged? Maximum Force 0.001500 0.000002 NO RMS Force 0.000334 0.000001 NO Maximum Displacement 0.273910 0.000006 NO RMS Displacement 0.043283 0.000004 NO Predicted change in Energy=-1.580803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758031 -1.712999 2.583721 2 9 0 -3.581603 -1.069176 1.748831 3 9 0 -6.998548 -1.109221 -1.447420 4 8 0 -0.858947 0.271414 -1.259666 5 7 0 -2.132970 2.043489 0.716359 6 7 0 1.549494 -1.022495 0.246465 7 7 0 -1.822087 2.749889 -0.393158 8 7 0 -3.516135 3.740653 0.714085 9 7 0 8.641438 0.960679 -1.680990 10 6 0 -1.551816 -0.210678 -0.137250 11 6 0 -0.886288 -1.563311 0.277609 12 6 0 -1.429230 0.813267 1.016831 13 6 0 -3.028942 -0.456985 -0.476126 14 6 0 -0.808417 -2.529143 -0.908271 15 6 0 0.479575 -1.384589 0.885378 16 6 0 -3.969943 -0.871336 0.467288 17 6 0 -3.499665 -0.274945 -1.779228 18 6 0 2.655075 -0.974329 1.066666 19 6 0 -5.304560 -1.097268 0.173711 20 6 0 -4.830007 -0.489490 -2.125689 21 6 0 -3.145390 2.646857 1.360153 22 6 0 2.411909 -1.317737 2.374003 23 6 0 -5.712651 -0.897838 -1.137303 24 6 0 3.948354 -0.569699 0.495854 25 6 0 -2.682438 3.755185 -0.351958 26 6 0 5.135738 -0.628142 1.241309 27 6 0 4.004552 -0.110782 -0.829119 28 6 0 6.342686 -0.235369 0.687134 29 6 0 5.206752 0.283558 -1.394268 30 6 0 6.385599 0.224795 -0.637708 31 6 0 7.629011 0.630362 -1.213385 32 1 0 -1.530659 -1.997811 1.047921 33 1 0 -0.371571 1.046925 1.163039 34 1 0 -1.841370 0.417121 1.944759 35 1 0 -0.150000 -2.126283 -1.679082 36 1 0 -1.799686 -2.691071 -1.339241 37 1 0 -0.413785 -3.494199 -0.579935 38 1 0 -1.034027 1.230734 -1.321470 39 1 0 -2.785914 0.036857 -2.533324 40 1 0 -5.998034 -1.416487 0.942532 41 1 0 -5.182761 -0.345489 -3.140773 42 1 0 -3.566124 2.264785 2.279921 43 1 0 3.098687 -1.353887 3.207650 44 1 0 -2.698669 4.520655 -1.115716 45 1 0 5.123942 -0.991176 2.263778 46 1 0 3.087335 -0.067899 -1.405488 47 1 0 7.255482 -0.285423 1.271235 48 1 0 5.240175 0.638849 -2.418886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465868 0.000000 3 F 8.762373 4.679010 0.000000 4 O 4.617807 4.273299 6.295721 0.000000 5 N 5.094716 3.585138 6.188325 2.944156 0.000000 6 N 2.562416 5.346722 8.714688 3.121413 4.814727 7 N 5.952830 4.719032 6.542167 2.796660 1.351546 8 N 7.176793 4.920309 6.349849 4.794993 2.189411 9 N 9.353310 12.856387 15.778092 9.534669 11.090880 10 C 3.872473 2.900751 5.673695 1.404385 2.479447 11 C 2.836256 3.110207 6.367232 2.393778 3.841317 12 C 3.690701 2.951631 6.386376 2.408581 1.448785 13 C 5.028062 2.372898 4.138429 2.419375 2.911556 14 C 3.913293 4.108802 6.373742 2.822969 5.030191 15 C 1.752073 4.163916 7.838373 3.022449 4.313429 16 C 5.247993 1.353625 3.590981 3.737184 3.454375 17 C 6.263490 3.617281 3.612243 2.746241 3.670278 18 C 2.538870 6.274591 9.976535 4.394548 5.670565 19 C 6.553037 2.334604 2.344740 4.867375 4.496421 20 C 7.409568 4.111746 2.355141 4.135007 4.665536 21 C 5.978475 3.761683 6.069384 4.211176 1.342952 22 C 1.713337 6.031153 10.158910 5.140764 5.890802 23 C 7.508678 3.591726 1.339547 4.994053 4.990149 24 C 3.980513 7.649815 11.131130 5.186470 6.622679 25 C 7.096201 5.338189 6.594793 4.035555 2.091200 26 C 4.705667 8.743233 12.437910 6.557463 7.761913 27 C 4.975387 8.069330 11.065595 4.897456 6.685698 28 C 6.080197 10.015684 13.539145 7.477324 8.776718 29 C 6.292992 9.431019 12.284624 6.067204 7.837322 30 C 6.767731 10.330298 13.474815 7.271345 8.815167 31 C 8.192663 11.719258 14.732495 8.495671 10.050727 32 H 2.770903 2.357967 6.075700 3.305380 4.099367 33 H 3.303259 3.889131 7.441793 2.590068 2.072483 34 H 3.420902 2.296927 6.358702 3.354806 2.058900 35 H 4.377993 4.964269 6.927532 2.535245 5.201664 36 H 4.784159 3.916882 5.435267 3.109283 5.172294 37 H 3.815043 4.619411 7.056894 3.852278 5.941545 38 H 5.208412 4.605049 6.408336 0.977122 2.453771 39 H 6.465733 4.493693 4.498774 2.321729 3.874706 40 H 6.958868 2.570970 2.609082 5.840283 5.192428 41 H 8.362591 5.195734 2.597655 4.755470 5.466800 42 H 5.883313 3.376032 6.087572 4.881701 2.132517 43 H 2.448860 6.843645 11.121317 6.185579 6.717062 44 H 8.030757 6.342824 7.091861 4.632639 3.132550 45 H 4.436729 8.721110 12.678394 7.057177 8.016637 46 H 4.903652 7.444932 10.139583 3.963526 6.017622 47 H 6.780668 10.875880 14.534342 8.518185 9.688898 48 H 7.116663 9.905099 12.401042 6.219172 8.134251 6 7 8 9 10 6 N 0.000000 7 N 5.099760 0.000000 8 N 6.968992 2.253309 0.000000 9 N 7.612078 10.693229 12.699261 0.000000 10 C 3.228685 2.983872 4.494034 10.375819 0.000000 11 C 2.495292 4.464228 5.936214 10.049089 1.563537 12 C 3.582775 2.427531 3.607828 10.426807 1.547707 13 C 4.669477 3.427451 4.390231 11.817751 1.535385 14 C 3.027069 5.400097 7.019553 10.103252 2.553898 15 C 1.297709 4.901653 6.501011 8.871445 2.559371 16 C 5.525920 4.297315 4.640829 12.923556 2.578619 17 C 5.491472 3.726268 4.726723 12.204212 2.548399 18 C 1.377447 6.003821 7.774266 6.865160 4.441903 19 C 6.854848 5.220112 5.186130 14.218506 3.868569 20 C 6.827096 4.747928 5.261624 13.556569 3.844237 21 C 6.061880 2.199056 1.323346 12.289063 3.598223 22 C 2.314595 6.490723 7.967707 7.774392 4.821109 23 C 7.393856 5.384808 5.455999 14.484114 4.334149 24 C 2.453925 6.716249 8.622375 5.394974 5.548115 25 C 6.410427 1.323828 1.353407 11.739069 4.129464 26 C 3.742509 7.905308 9.706660 4.832609 6.840912 27 C 2.831150 6.505630 8.589282 4.834710 5.600168 28 C 4.877340 8.760268 10.630420 3.510385 7.937466 29 C 4.215841 7.515955 9.616934 3.512516 6.892213 30 C 5.072023 8.590810 10.594005 2.592059 7.965090 31 C 6.467119 9.720515 11.730445 1.163087 9.281864 32 H 3.328801 4.970140 6.081408 10.939432 2.144509 33 H 2.968687 2.725038 4.164855 9.451469 2.159930 34 H 4.056433 3.302731 3.919855 11.105438 2.193795 35 H 2.795417 5.312864 7.174891 9.317656 2.830526 36 H 4.063940 5.522646 6.966306 11.066577 2.767412 37 H 3.262932 6.403657 7.977603 10.151617 3.503226 38 H 3.769621 1.946955 4.074805 9.685907 1.936015 39 H 5.257872 3.587452 4.979658 11.496273 2.706555 40 H 7.589791 6.048247 5.727836 15.061472 4.731677 41 H 7.566701 5.331499 5.859533 13.962289 4.714137 42 H 6.411762 3.228365 2.152331 12.900158 4.003508 43 H 3.358339 7.349885 8.713672 7.744553 5.841443 44 H 7.115401 2.103830 2.150541 11.899201 4.965701 45 H 4.104536 8.324794 9.972095 5.634155 7.137216 46 H 2.450542 5.750405 7.912236 5.655257 4.811500 47 H 5.843948 9.715224 11.512925 3.491314 8.919524 48 H 4.846162 7.644319 9.803554 3.495233 7.215171 11 12 13 14 15 11 C 0.000000 12 C 2.547422 0.000000 13 C 2.526468 2.530127 0.000000 14 C 1.531407 3.906806 3.067787 0.000000 15 C 1.505625 2.913998 3.876059 2.487188 0.000000 16 C 3.166028 3.097597 1.395421 3.825667 4.498493 17 C 3.566540 3.645388 1.397424 3.617014 4.915871 18 C 3.675698 4.458646 5.912351 4.279439 2.221256 19 C 4.443999 4.402180 2.451671 4.841101 5.834830 20 C 4.741503 4.810187 2.442529 4.670704 6.169229 21 C 4.899078 2.534784 3.608230 6.115405 5.442273 22 C 3.915773 4.597547 6.202176 4.755137 2.440162 23 C 5.073324 5.090764 2.798893 5.173502 6.532368 24 C 4.940512 5.576954 7.045574 5.332716 3.584439 25 C 5.648796 3.478360 4.228222 6.581353 6.160081 26 C 6.169931 6.725091 8.345111 6.600566 4.730619 27 C 5.220632 5.812691 7.050851 5.386967 4.121595 28 C 7.361331 7.849268 9.446147 7.677564 5.977966 29 C 6.582645 7.080271 8.319738 6.658058 5.506877 30 C 7.544234 8.009704 9.440579 7.707870 6.308014 31 C 8.918833 9.330543 10.738615 9.014753 7.718761 32 H 1.094251 2.813079 2.634713 2.151890 2.107962 33 H 2.803970 1.092984 3.465578 4.155650 2.591101 34 H 2.759289 1.089881 2.834620 4.229331 3.123336 35 H 2.165109 4.188715 3.538640 1.090853 2.742797 36 H 2.172635 4.238950 2.692058 1.092964 3.442507 37 H 2.164941 4.704791 4.009300 1.093101 2.719502 38 H 3.222664 2.407928 2.746396 3.789236 3.741802 39 H 3.751061 3.879047 2.129556 3.624314 4.936745 40 H 5.156902 5.084418 3.427644 5.620996 6.477940 41 H 5.623887 5.719911 3.428077 5.374690 7.025074 42 H 5.083807 2.875520 3.910549 6.383671 5.624087 43 H 4.950659 5.477068 7.205725 5.795472 3.500520 44 H 6.499286 4.461385 5.029419 7.301763 6.998394 45 H 6.355711 6.910495 8.617537 6.900733 4.860546 46 H 4.567137 5.200330 6.198705 4.634849 3.712432 47 H 8.301126 8.757628 10.433220 8.649334 6.875316 48 H 7.046569 7.504368 8.564664 6.993111 6.138060 16 17 18 19 20 16 C 0.000000 17 C 2.371430 0.000000 18 C 6.652873 6.816823 0.000000 19 C 1.385076 2.783494 8.010510 0.000000 20 C 2.758450 1.391357 8.151849 2.425250 0.000000 21 C 3.722201 4.303273 6.844306 4.481979 4.982540 22 C 6.675543 7.299552 1.373386 8.027066 8.566129 23 C 2.369061 2.386917 8.653448 1.387469 1.386621 24 C 7.924091 7.793322 1.470416 9.273539 9.161798 25 C 4.871707 4.352804 7.271165 5.540591 5.076952 26 C 9.141754 9.155248 2.510784 10.505221 10.520074 27 C 8.114905 7.565906 2.482097 9.414797 8.937223 28 C 10.334558 10.146742 3.780024 11.690373 11.524131 29 C 9.434558 8.732800 3.761586 10.716945 10.093022 30 C 10.471856 9.963496 4.273126 11.792629 11.336407 31 C 11.815900 11.179767 5.702080 13.121967 12.542468 32 H 2.748851 3.852015 4.309087 3.977128 4.820013 33 H 4.136674 4.493245 3.640789 5.469069 5.749257 34 H 2.893763 4.134849 4.788026 4.174167 5.130540 35 H 4.557825 3.828543 4.090791 5.573259 4.978054 36 H 3.359315 2.986835 5.346072 4.136832 3.827310 37 H 4.541183 4.617852 4.298714 5.498449 5.560633 38 H 4.029635 2.925061 4.916805 5.088479 4.244456 39 H 3.351181 1.084122 6.602029 3.867539 2.149773 40 H 2.153184 3.866905 8.665288 1.083463 3.411392 41 H 3.842596 2.166008 8.917940 3.400854 1.084235 42 H 3.644717 4.788668 7.118087 4.331476 5.347227 43 H 7.596576 8.340942 2.219159 8.937852 9.594575 44 H 5.761563 4.907099 7.976228 6.325690 5.537526 45 H 9.270409 9.551203 2.743841 10.636413 10.890372 46 H 7.345609 6.600842 2.668335 8.601010 7.961201 47 H 11.269418 11.179383 4.656199 12.634014 12.555468 48 H 9.769183 8.810731 4.629705 10.996686 10.137439 21 22 23 24 25 21 C 0.000000 22 C 6.901411 0.000000 23 C 5.039146 8.860816 0.000000 24 C 7.836737 2.539226 9.803566 0.000000 25 C 2.091420 7.688808 5.607993 7.961834 0.000000 26 C 8.906000 3.029485 11.109369 1.403210 9.103621 27 C 7.969891 3.775347 9.753896 1.403324 7.738812 28 C 9.939002 4.412262 12.210593 2.425116 9.922554 29 C 9.106607 4.957334 10.986132 2.425731 8.682045 30 C 10.034819 5.219198 12.160492 2.802918 9.735225 31 C 11.259532 6.624394 13.429115 4.231889 10.808910 32 H 4.927249 4.214836 4.845018 5.688925 6.031849 33 H 3.208225 3.847834 6.131950 4.660511 3.869107 34 H 2.648388 4.613498 5.120063 6.049300 4.138233 35 H 6.402514 4.862574 5.722385 4.893854 6.539585 36 H 6.131161 5.780291 4.309033 6.395917 6.580896 37 H 6.995583 4.631122 5.927034 5.360810 7.599495 38 H 3.695181 5.659126 5.143371 5.600745 3.167027 39 H 4.701116 7.275586 3.374658 7.409062 4.312195 40 H 4.982244 8.531472 2.162442 9.992358 6.278143 41 H 5.776102 9.435944 2.144706 9.831205 5.553794 42 H 1.081189 6.969949 5.127104 8.227063 3.151028 43 H 7.642493 1.080712 9.834952 2.948003 8.496753 44 H 3.136974 8.507819 6.200373 8.525947 1.081451 45 H 9.079299 2.733846 11.358161 2.164533 9.503135 46 H 7.339314 4.037679 8.843103 2.146686 7.001155 47 H 10.806679 5.073654 13.204112 3.408683 10.850046 48 H 9.414401 5.899077 11.134104 3.409560 8.760795 26 27 28 29 30 26 C 0.000000 27 C 2.415350 0.000000 28 C 1.384956 2.789518 0.000000 29 C 2.789714 1.385706 2.427316 0.000000 30 C 2.412542 2.412185 1.403139 1.401970 0.000000 31 C 3.718301 3.719362 2.452773 2.453637 1.428972 32 H 6.808395 6.141883 8.076257 7.520747 8.393359 33 H 5.756946 4.945648 6.852154 6.183869 7.041161 34 H 7.089954 6.492140 8.305788 7.800189 8.624914 35 H 6.221907 4.695209 7.164461 5.880751 7.023253 36 H 7.682123 6.372385 8.742704 7.611938 8.717415 37 H 6.506030 5.570575 7.607584 6.820925 7.750219 38 H 6.934642 5.237304 7.784589 6.312666 7.518663 39 H 8.800151 7.002610 9.683842 8.077191 9.367249 40 H 11.165646 10.241843 12.399744 11.571431 12.591479 41 H 11.214007 9.476579 12.144995 10.554049 11.849790 42 H 9.228767 8.522006 10.342738 9.715362 10.569338 43 H 2.922804 4.319885 4.257654 5.320039 5.299322 44 H 9.666624 8.152639 10.373819 8.973642 10.060161 45 H 1.085069 3.405016 2.131288 3.874674 3.389541 46 H 3.393429 1.084126 3.873554 2.148389 3.399075 47 H 2.147479 3.874342 1.084839 3.409683 2.158953 48 H 3.874687 2.148504 3.409860 1.084985 2.157784 31 32 33 34 35 31 C 0.000000 32 H 9.793894 0.000000 33 H 8.356449 3.259931 0.000000 34 H 9.985362 2.594755 1.779901 0.000000 35 H 8.266134 3.059293 4.265677 4.739394 0.000000 36 H 9.997404 2.500306 4.719484 4.521863 1.776497 37 H 9.060896 2.477196 4.864314 4.869343 1.774514 38 H 8.684489 4.035364 2.577871 3.461505 3.489836 39 H 10.514997 4.305909 4.529061 4.592384 3.515245 40 H 13.947542 4.506272 6.146065 4.652358 6.447960 41 H 12.992637 5.797686 6.603723 6.132626 5.535021 42 H 11.840843 4.881666 3.596633 2.549701 6.828257 43 H 6.633750 5.148778 4.689032 5.397733 5.918675 44 H 11.036525 6.966776 4.761818 5.190421 7.141070 45 H 4.582076 6.839250 5.963736 7.113412 6.681996 46 H 4.599054 5.574015 4.450191 5.979258 3.846054 47 H 2.674233 8.954240 7.743306 9.148765 8.181338 48 H 2.675788 8.050772 6.669964 8.320988 6.103052 36 37 38 39 40 36 H 0.000000 37 H 1.772648 0.000000 38 H 3.995886 4.822817 0.000000 39 H 3.136889 4.680927 2.441934 0.000000 40 H 4.945421 6.149685 6.064228 4.950909 0.000000 41 H 4.493603 6.262219 4.796492 2.502011 4.299428 42 H 6.385855 7.161139 4.522255 5.360944 4.610268 43 H 6.815889 5.591440 6.653760 8.337954 9.374701 44 H 7.270978 8.351386 3.692824 4.703368 7.097314 45 H 7.987991 6.709564 7.464011 9.307785 11.208253 46 H 5.546926 4.967787 4.321936 5.981475 9.480286 47 H 9.726139 8.517085 8.816847 10.742819 13.305752 48 H 7.862165 7.240932 6.396895 8.049447 11.908858 41 42 43 44 45 41 H 0.000000 42 H 6.229845 0.000000 43 H 10.483402 7.640364 0.000000 44 H 5.826742 4.167947 9.317246 0.000000 45 H 11.655651 9.280020 2.263650 10.148621 0.000000 46 H 8.454747 7.955637 4.789044 7.390307 4.296943 47 H 13.197700 11.163698 4.708531 11.308450 2.454932 48 H 10.494172 10.113029 6.341520 8.932632 4.959620 46 47 48 46 H 0.000000 47 H 4.958388 0.000000 48 H 2.482175 4.304966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2742054 0.0624481 0.0595401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3624631553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.003142 0.007532 0.002064 Rot= 1.000000 -0.000312 -0.000008 0.000432 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2863 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20097266 A.U. after 10 cycles NFock= 10 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 -0.000236095 -0.000034703 0.000067184 2 9 0.000021235 -0.000185758 0.000052272 3 9 0.000030095 -0.000027786 0.000029286 4 8 0.000052452 0.000436152 0.000199384 5 7 0.000429142 0.000619212 -0.000758818 6 7 0.000267649 0.000156389 0.000124129 7 7 0.000811076 -0.001166512 -0.000585406 8 7 -0.000673509 0.000331719 0.000502711 9 7 -0.000187401 -0.000061397 0.000088140 10 6 -0.000097373 -0.000096686 0.000236144 11 6 -0.000048906 0.000453048 -0.000422797 12 6 0.000185196 0.000011451 -0.000227913 13 6 -0.000092020 0.000235330 -0.000188340 14 6 0.000082455 0.000143323 0.000065993 15 6 0.000324639 0.000175653 -0.000000891 16 6 0.000092675 0.000061523 -0.000053301 17 6 0.000216231 -0.000120361 0.000270325 18 6 -0.000245232 -0.000059197 -0.000453565 19 6 -0.000125495 -0.000022092 -0.000181766 20 6 -0.000114965 -0.000076244 0.000119171 21 6 -0.000003129 0.000916900 -0.001022429 22 6 -0.000128585 -0.000005686 0.000101447 23 6 0.000012442 0.000059310 -0.000003564 24 6 -0.000048652 0.000066894 -0.000246703 25 6 -0.000091992 -0.001199411 0.001592871 26 6 -0.000192531 0.000091136 -0.000288452 27 6 -0.000178107 -0.000248193 0.000568252 28 6 -0.000160156 0.000094143 -0.000354379 29 6 0.000249113 -0.000061823 0.000347236 30 6 0.000003410 -0.000030181 0.000119903 31 6 0.000455594 0.000139385 -0.000200741 32 1 -0.000315128 -0.000077042 0.000176426 33 1 0.000161026 -0.000134986 -0.000014743 34 1 0.000007930 -0.000014216 0.000012722 35 1 0.000052232 0.000069741 0.000000175 36 1 -0.000004699 0.000001837 0.000013794 37 1 0.000087183 -0.000030180 -0.000013922 38 1 -0.000352542 -0.000469351 0.000233576 39 1 0.000074804 0.000012201 0.000016308 40 1 0.000027472 0.000022505 -0.000063119 41 1 0.000014816 -0.000002328 0.000089942 42 1 -0.000136381 0.000107907 -0.000056869 43 1 -0.000112498 0.000024564 -0.000053317 44 1 -0.000029894 -0.000062278 0.000152773 45 1 -0.000026580 -0.000027836 0.000028631 46 1 -0.000190607 -0.000048259 0.000034783 47 1 0.000047904 0.000044736 -0.000122001 48 1 0.000085705 -0.000012554 0.000069459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592871 RMS 0.000312250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366123 RMS 0.000273675 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= -9.38D-05 DEPred=-1.58D-04 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.5227D-01 4.5858D-01 Trust test= 5.94D-01 RLast= 1.53D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00245 0.00309 0.00359 0.00699 0.00717 Eigenvalues --- 0.01032 0.01157 0.01249 0.01382 0.01676 Eigenvalues --- 0.01691 0.01693 0.01693 0.01773 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02154 0.02169 0.02171 0.02172 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02293 0.02360 0.02451 Eigenvalues --- 0.02499 0.02530 0.02560 0.03778 0.04689 Eigenvalues --- 0.04817 0.05204 0.05486 0.05598 0.05680 Eigenvalues --- 0.05836 0.06418 0.06862 0.09287 0.12675 Eigenvalues --- 0.13913 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16188 0.16875 Eigenvalues --- 0.16976 0.18194 0.18741 0.21775 0.22186 Eigenvalues --- 0.22459 0.22883 0.23309 0.23622 0.23852 Eigenvalues --- 0.24013 0.24482 0.24640 0.24814 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25944 0.27016 0.27700 0.28975 0.29304 Eigenvalues --- 0.29477 0.31029 0.32234 0.33144 0.34382 Eigenvalues --- 0.34440 0.34455 0.34519 0.34731 0.34852 Eigenvalues --- 0.35312 0.35391 0.35402 0.35466 0.35485 Eigenvalues --- 0.35520 0.35606 0.35758 0.35825 0.35891 Eigenvalues --- 0.35990 0.39097 0.41025 0.41561 0.42282 Eigenvalues --- 0.42767 0.42940 0.44609 0.45319 0.45580 Eigenvalues --- 0.46595 0.46706 0.47224 0.47331 0.47581 Eigenvalues --- 0.47624 0.48000 0.48208 0.49378 0.51837 Eigenvalues --- 0.52389 0.53313 0.55311 0.56286 0.59337 Eigenvalues --- 0.61413 0.64746 1.25892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.06086945D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.21313 0.23172 0.55514 Iteration 1 RMS(Cart)= 0.03121680 RMS(Int)= 0.00008982 Iteration 2 RMS(Cart)= 0.00027860 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31094 -0.00011 0.00145 -0.00184 -0.00040 3.31054 R2 3.23774 -0.00001 0.00154 -0.00177 -0.00022 3.23752 R3 2.55798 0.00008 0.00153 -0.00170 -0.00017 2.55781 R4 2.53138 -0.00003 -0.00223 0.00255 0.00032 2.53170 R5 2.65390 -0.00050 -0.00257 0.00235 -0.00022 2.65368 R6 1.84649 -0.00041 -0.00040 0.00018 -0.00022 1.84627 R7 2.55405 -0.00112 -0.00132 0.00050 -0.00082 2.55323 R8 2.73781 -0.00049 -0.00137 0.00118 -0.00019 2.73762 R9 2.53781 0.00043 0.00184 -0.00169 0.00016 2.53797 R10 2.45231 -0.00022 -0.00189 0.00200 0.00011 2.45243 R11 2.60300 -0.00061 -0.00144 0.00098 -0.00045 2.60254 R12 2.50167 0.00023 0.00063 -0.00048 0.00014 2.50182 R13 2.50076 -0.00106 -0.00295 0.00249 -0.00046 2.50030 R14 2.55757 -0.00021 -0.00129 0.00117 -0.00011 2.55745 R15 2.19792 -0.00022 -0.00049 0.00048 -0.00001 2.19790 R16 2.95466 -0.00093 -0.00072 -0.00099 -0.00171 2.95295 R17 2.92474 -0.00065 -0.00092 -0.00003 -0.00095 2.92380 R18 2.90146 -0.00016 -0.00052 0.00042 -0.00011 2.90135 R19 2.89394 -0.00016 -0.00054 0.00036 -0.00018 2.89375 R20 2.84522 -0.00029 -0.00092 0.00055 -0.00037 2.84485 R21 2.06784 0.00034 0.00123 -0.00103 0.00020 2.06803 R22 2.06544 0.00012 0.00030 -0.00016 0.00014 2.06558 R23 2.05958 0.00001 0.00035 -0.00028 0.00007 2.05964 R24 2.63696 -0.00001 -0.00063 0.00076 0.00013 2.63709 R25 2.64075 -0.00039 -0.00072 0.00041 -0.00031 2.64043 R26 2.06141 0.00006 -0.00014 0.00027 0.00012 2.06154 R27 2.06540 -0.00000 0.00016 -0.00020 -0.00003 2.06537 R28 2.06566 0.00005 0.00017 -0.00011 0.00006 2.06572 R29 2.61742 0.00010 -0.00018 0.00033 0.00015 2.61756 R30 2.62928 0.00006 -0.00036 0.00048 0.00012 2.62940 R31 2.04869 0.00004 0.00022 -0.00022 0.00000 2.04869 R32 2.59532 0.00022 0.00007 0.00016 0.00023 2.59555 R33 2.77868 -0.00016 -0.00030 0.00010 -0.00020 2.77848 R34 2.62194 -0.00019 0.00008 -0.00032 -0.00023 2.62170 R35 2.04745 -0.00007 -0.00020 0.00012 -0.00007 2.04738 R36 2.62033 -0.00016 -0.00002 -0.00017 -0.00019 2.62015 R37 2.04891 -0.00009 -0.00015 0.00004 -0.00011 2.04880 R38 2.04315 -0.00004 0.00021 -0.00031 -0.00009 2.04306 R39 2.04225 -0.00011 -0.00030 0.00018 -0.00012 2.04213 R40 2.65168 -0.00021 -0.00122 0.00116 -0.00006 2.65162 R41 2.65190 -0.00066 -0.00129 0.00070 -0.00059 2.65131 R42 2.04365 -0.00015 -0.00028 0.00009 -0.00019 2.04346 R43 2.61719 0.00019 0.00010 0.00009 0.00020 2.61739 R44 2.05048 0.00004 0.00054 -0.00057 -0.00003 2.05045 R45 2.61860 0.00029 0.00028 0.00000 0.00028 2.61888 R46 2.04870 0.00014 0.00052 -0.00039 0.00013 2.04883 R47 2.65155 -0.00041 -0.00103 0.00071 -0.00032 2.65123 R48 2.05005 -0.00003 0.00012 -0.00019 -0.00006 2.04999 R49 2.64934 -0.00023 -0.00074 0.00058 -0.00016 2.64918 R50 2.05032 -0.00007 0.00009 -0.00020 -0.00012 2.05021 R51 2.70037 0.00030 0.00108 -0.00086 0.00022 2.70059 A1 1.56232 -0.00031 -0.00161 0.00129 -0.00032 1.56200 A2 1.87462 -0.00077 -0.00025 -0.00172 -0.00197 1.87265 A3 2.09710 -0.00089 -0.00112 0.00003 -0.00110 2.09600 A4 1.90935 0.00044 -0.00047 0.00115 0.00068 1.91003 A5 2.27611 0.00045 0.00153 -0.00118 0.00035 2.27646 A6 1.95879 -0.00011 0.00080 -0.00130 -0.00050 1.95829 A7 1.79452 -0.00118 -0.00229 0.00023 -0.00205 1.79247 A8 1.79348 -0.00111 -0.00252 0.00021 -0.00231 1.79117 A9 1.87447 0.00027 -0.00023 -0.00036 -0.00060 1.87388 A10 1.90686 -0.00042 -0.00150 -0.00019 -0.00169 1.90517 A11 1.93191 -0.00010 0.00023 0.00001 0.00023 1.93214 A12 1.91854 -0.00018 0.00044 -0.00092 -0.00047 1.91807 A13 1.90634 -0.00005 -0.00114 0.00274 0.00160 1.90795 A14 1.92507 0.00048 0.00214 -0.00126 0.00088 1.92595 A15 1.94098 0.00022 -0.00199 0.00240 0.00042 1.94140 A16 1.97203 -0.00039 -0.00225 0.00063 -0.00162 1.97042 A17 1.85422 0.00000 0.00071 -0.00035 0.00036 1.85458 A18 1.91912 0.00004 -0.00081 0.00053 -0.00026 1.91886 A19 1.90143 0.00002 0.00328 -0.00240 0.00087 1.90230 A20 1.87253 0.00012 0.00147 -0.00113 0.00034 1.87287 A21 1.94836 -0.00095 -0.00073 -0.00084 -0.00157 1.94680 A22 1.89258 0.00019 0.00076 -0.00108 -0.00032 1.89226 A23 1.87710 0.00050 0.00159 -0.00026 0.00133 1.87843 A24 1.89423 0.00005 -0.00292 0.00245 -0.00047 1.89376 A25 1.94383 0.00033 0.00019 0.00079 0.00098 1.94482 A26 1.90683 -0.00012 0.00120 -0.00117 0.00003 1.90686 A27 2.14979 0.00021 0.00137 -0.00129 0.00009 2.14987 A28 2.10480 -0.00024 -0.00145 0.00136 -0.00009 2.10471 A29 2.02859 0.00003 0.00005 -0.00006 -0.00000 2.02859 A30 1.92299 -0.00011 -0.00377 0.00395 0.00018 1.92317 A31 1.93122 0.00001 0.00019 -0.00012 0.00007 1.93129 A32 1.92044 0.00004 0.00091 -0.00090 0.00001 1.92045 A33 1.90023 0.00005 0.00096 -0.00102 -0.00006 1.90017 A34 1.89694 0.00000 0.00079 -0.00107 -0.00027 1.89666 A35 1.89133 0.00001 0.00101 -0.00095 0.00006 1.89139 A36 1.98069 0.00034 0.00071 -0.00013 0.00059 1.98127 A37 2.10972 -0.00018 0.00078 -0.00128 -0.00048 2.10924 A38 2.19237 -0.00016 -0.00137 0.00131 -0.00006 2.19231 A39 2.08290 0.00008 0.00006 0.00008 0.00014 2.08304 A40 2.04122 -0.00002 0.00001 -0.00008 -0.00007 2.04115 A41 2.15906 -0.00006 -0.00007 -0.00000 -0.00007 2.15899 A42 2.13435 0.00000 -0.00026 0.00029 0.00003 2.13438 A43 2.05367 -0.00007 -0.00272 0.00303 0.00031 2.05398 A44 2.09513 0.00007 0.00298 -0.00332 -0.00035 2.09479 A45 1.99980 0.00002 -0.00060 0.00071 0.00012 1.99991 A46 2.07648 -0.00040 -0.00232 0.00182 -0.00050 2.07599 A47 2.20690 0.00038 0.00291 -0.00253 0.00037 2.20727 A48 2.04906 0.00003 0.00071 -0.00073 -0.00002 2.04904 A49 2.11109 0.00001 0.00032 -0.00034 -0.00002 2.11108 A50 2.12303 -0.00004 -0.00103 0.00107 0.00004 2.12307 A51 2.06752 0.00006 0.00101 -0.00104 -0.00002 2.06750 A52 2.12202 -0.00002 0.00075 -0.00089 -0.00014 2.12188 A53 2.09365 -0.00004 -0.00177 0.00193 0.00016 2.09381 A54 1.92678 0.00048 0.00198 -0.00099 0.00099 1.92777 A55 2.14410 -0.00007 -0.00038 0.00036 -0.00002 2.14408 A56 2.21228 -0.00042 -0.00159 0.00061 -0.00098 2.21130 A57 1.92315 0.00007 0.00070 -0.00058 0.00012 1.92328 A58 2.10749 -0.00008 0.00043 -0.00077 -0.00034 2.10715 A59 2.25253 0.00001 -0.00113 0.00135 0.00022 2.25275 A60 2.06965 -0.00001 0.00052 -0.00061 -0.00009 2.06956 A61 2.08576 0.00007 0.00093 -0.00093 0.00000 2.08576 A62 2.12778 -0.00006 -0.00145 0.00154 0.00009 2.12787 A63 2.12535 0.00044 0.00241 -0.00182 0.00059 2.12594 A64 2.08488 -0.00032 -0.00219 0.00184 -0.00035 2.08453 A65 2.07296 -0.00012 -0.00022 -0.00002 -0.00024 2.07272 A66 2.00060 0.00137 0.00330 -0.00061 0.00269 2.00330 A67 2.12384 -0.00062 -0.00112 -0.00009 -0.00121 2.12264 A68 2.15872 -0.00075 -0.00218 0.00070 -0.00148 2.15724 A69 2.10952 0.00008 0.00023 -0.00008 0.00014 2.10967 A70 2.10057 -0.00007 -0.00093 0.00088 -0.00004 2.10053 A71 2.07306 -0.00001 0.00069 -0.00080 -0.00010 2.07296 A72 2.10933 0.00000 -0.00088 0.00099 0.00011 2.10944 A73 2.07261 -0.00015 -0.00244 0.00235 -0.00009 2.07252 A74 2.10124 0.00015 0.00332 -0.00334 -0.00002 2.10123 A75 2.09148 0.00013 0.00116 -0.00105 0.00011 2.09159 A76 2.09987 0.00007 0.00141 -0.00132 0.00009 2.09996 A77 2.09183 -0.00020 -0.00258 0.00237 -0.00021 2.09162 A78 2.09149 0.00023 0.00215 -0.00195 0.00020 2.09169 A79 2.10025 -0.00002 0.00041 -0.00044 -0.00003 2.10022 A80 2.09144 -0.00020 -0.00256 0.00239 -0.00017 2.09127 A81 2.09158 -0.00033 -0.00243 0.00211 -0.00032 2.09125 A82 2.09448 0.00014 0.00079 -0.00060 0.00019 2.09466 A83 2.09713 0.00018 0.00164 -0.00150 0.00014 2.09727 A84 3.14078 -0.00000 -0.00035 0.00033 -0.00002 3.14075 A85 3.14112 0.00000 -0.00006 0.00021 0.00015 3.14127 D1 0.00663 0.00001 -0.00027 0.00036 0.00009 0.00672 D2 3.11926 0.00006 0.00482 -0.00309 0.00172 3.12098 D3 -0.00409 -0.00003 -0.00036 -0.00044 -0.00080 -0.00489 D4 3.13185 -0.00002 -0.00029 -0.00030 -0.00059 3.13125 D5 -2.78400 -0.00003 0.00555 -0.00654 -0.00099 -2.78498 D6 -0.70369 -0.00032 0.00512 -0.00795 -0.00283 -0.70652 D7 1.41950 -0.00007 0.00695 -0.00964 -0.00270 1.41680 D8 3.10652 0.00007 -0.00009 0.00115 0.00106 3.10758 D9 -0.00090 0.00012 0.00162 0.00121 0.00282 0.00192 D10 -1.00141 0.00026 -0.00049 0.00558 0.00509 -0.99632 D11 1.08449 -0.00012 -0.00405 0.00741 0.00335 1.08784 D12 -3.13863 0.00011 -0.00135 0.00530 0.00395 -3.13468 D13 2.09785 0.00018 -0.00268 0.00557 0.00289 2.10075 D14 -2.09944 -0.00020 -0.00624 0.00740 0.00116 -2.09828 D15 -0.03937 0.00003 -0.00353 0.00529 0.00176 -0.03762 D16 -0.00457 -0.00011 -0.00142 -0.00114 -0.00256 -0.00713 D17 -3.13863 -0.00009 -0.00306 0.00151 -0.00155 -3.14018 D18 -3.10736 -0.00001 0.00060 -0.00111 -0.00051 -3.10787 D19 0.04177 0.00001 -0.00104 0.00153 0.00049 0.04227 D20 -0.00718 0.00002 0.00083 -0.00017 0.00066 -0.00651 D21 -3.11819 -0.00004 -0.00458 0.00353 -0.00106 -3.11925 D22 0.00399 -0.00004 -0.00115 -0.00018 -0.00133 0.00266 D23 -3.13317 -0.00001 0.00015 -0.00032 -0.00016 -3.13334 D24 0.00615 -0.00010 -0.00135 -0.00092 -0.00227 0.00388 D25 -3.14125 -0.00005 -0.00134 0.00042 -0.00092 3.14102 D26 0.00774 0.00003 0.00054 0.00053 0.00106 0.00880 D27 3.14143 0.00002 0.00226 -0.00225 0.00001 3.14144 D28 -0.00881 0.00004 0.00054 0.00027 0.00081 -0.00800 D29 3.13872 -0.00001 0.00053 -0.00110 -0.00057 3.13815 D30 -0.92461 0.00002 0.01896 0.00080 0.01977 -0.90485 D31 1.24341 -0.00005 0.01467 0.00385 0.01852 1.26193 D32 -2.99121 -0.00012 0.01568 0.00260 0.01828 -2.97293 D33 -2.99741 0.00047 0.02065 0.00175 0.02241 -2.97500 D34 -0.82938 0.00040 0.01636 0.00480 0.02116 -0.80822 D35 1.21918 0.00033 0.01736 0.00355 0.02092 1.24010 D36 1.17141 0.00002 0.01845 0.00215 0.02060 1.19201 D37 -2.94375 -0.00005 0.01416 0.00520 0.01936 -2.92440 D38 -0.89519 -0.00012 0.01517 0.00394 0.01911 -0.87608 D39 1.17397 -0.00036 -0.01213 -0.00872 -0.02086 1.15311 D40 -0.91095 -0.00006 -0.01075 -0.00846 -0.01921 -0.93015 D41 -3.01071 -0.00015 -0.01047 -0.00909 -0.01955 -3.03027 D42 -3.05644 -0.00040 -0.01304 -0.00981 -0.02286 -3.07929 D43 1.14183 -0.00009 -0.01166 -0.00954 -0.02120 1.12063 D44 -0.95794 -0.00018 -0.01138 -0.01017 -0.02155 -0.97949 D45 -0.95334 -0.00027 -0.01280 -0.00780 -0.02061 -0.97395 D46 -3.03826 0.00004 -0.01142 -0.00753 -0.01896 -3.05722 D47 1.14516 -0.00005 -0.01114 -0.00816 -0.01930 1.12586 D48 -3.08195 0.00004 -0.00794 0.01192 0.00398 -3.07797 D49 0.06350 0.00013 -0.00292 0.00753 0.00462 0.06812 D50 1.14088 -0.00019 -0.00709 0.01067 0.00359 1.14447 D51 -1.99685 -0.00010 -0.00207 0.00629 0.00422 -1.99263 D52 -0.96952 -0.00023 -0.00825 0.01085 0.00259 -0.96692 D53 2.17594 -0.00015 -0.00323 0.00646 0.00323 2.17917 D54 1.12808 -0.00016 -0.00343 0.00022 -0.00321 1.12486 D55 -0.97423 -0.00015 -0.00229 -0.00101 -0.00330 -0.97754 D56 -3.06379 -0.00020 -0.00425 0.00082 -0.00343 -3.06723 D57 -1.06960 0.00016 0.00152 -0.00275 -0.00123 -1.07083 D58 3.11127 0.00017 0.00266 -0.00398 -0.00132 3.10995 D59 1.02171 0.00012 0.00070 -0.00215 -0.00145 1.02026 D60 -3.11716 -0.00002 -0.00172 -0.00028 -0.00200 -3.11916 D61 1.06371 -0.00001 -0.00058 -0.00151 -0.00209 1.06162 D62 -1.02585 -0.00006 -0.00255 0.00033 -0.00222 -1.02807 D63 1.94195 -0.00012 -0.00008 -0.00265 -0.00273 1.93923 D64 -1.23231 -0.00005 0.00570 -0.00658 -0.00088 -1.23319 D65 -2.16129 -0.00009 -0.00495 0.00138 -0.00357 -2.16486 D66 0.94763 -0.00001 0.00083 -0.00255 -0.00172 0.94591 D67 -0.09581 0.00002 -0.00061 -0.00186 -0.00248 -0.09829 D68 3.01310 0.00010 0.00517 -0.00579 -0.00062 3.01248 D69 0.00179 -0.00006 0.00099 -0.00083 0.00015 0.00194 D70 -3.14110 0.00004 0.00302 -0.00270 0.00032 -3.14078 D71 3.13968 -0.00014 -0.00384 0.00338 -0.00046 3.13921 D72 -0.00322 -0.00004 -0.00180 0.00151 -0.00029 -0.00350 D73 3.14020 -0.00003 -0.00289 0.00278 -0.00012 3.14009 D74 0.00727 -0.00004 -0.00308 0.00344 0.00036 0.00763 D75 0.00221 0.00005 0.00178 -0.00130 0.00048 0.00269 D76 -3.13072 0.00004 0.00160 -0.00064 0.00096 -3.12976 D77 -3.14112 0.00010 0.00253 -0.00245 0.00008 -3.14104 D78 0.00124 0.00008 0.00195 -0.00191 0.00004 0.00128 D79 0.00174 -0.00000 0.00053 -0.00062 -0.00009 0.00165 D80 -3.13908 -0.00002 -0.00004 -0.00009 -0.00013 -3.13921 D81 0.00015 -0.00002 -0.00053 0.00024 -0.00028 -0.00013 D82 -3.14072 -0.00002 -0.00086 0.00090 0.00004 -3.14068 D83 3.13289 -0.00001 -0.00037 -0.00040 -0.00077 3.13212 D84 -0.00799 -0.00000 -0.00071 0.00025 -0.00045 -0.00844 D85 0.00108 0.00005 0.00092 0.00044 0.00136 0.00244 D86 -3.13425 0.00004 0.00083 0.00030 0.00113 -3.13312 D87 3.13785 0.00000 -0.00052 0.00061 0.00009 3.13795 D88 0.00252 -0.00000 -0.00061 0.00047 -0.00014 0.00239 D89 -3.02850 -0.00003 0.00097 -0.00252 -0.00156 -3.03006 D90 0.11387 -0.00004 0.00124 -0.00298 -0.00174 0.11213 D91 0.11810 0.00001 0.00246 -0.00269 -0.00024 0.11786 D92 -3.02271 0.00000 0.00273 -0.00315 -0.00042 -3.02313 D93 -3.14134 -0.00002 -0.00036 0.00006 -0.00030 3.14155 D94 0.00087 0.00003 0.00085 -0.00055 0.00031 0.00118 D95 -0.00053 0.00000 0.00022 -0.00048 -0.00025 -0.00078 D96 -3.14150 0.00005 0.00144 -0.00109 0.00035 -3.14115 D97 3.14044 0.00003 0.00037 0.00011 0.00048 3.14092 D98 -0.00178 -0.00002 -0.00086 0.00073 -0.00013 -0.00190 D99 -0.00185 0.00002 0.00070 -0.00053 0.00017 -0.00169 D100 3.13911 -0.00002 -0.00053 0.00008 -0.00044 3.13867 D101 -3.13539 -0.00000 0.00053 -0.00072 -0.00019 -3.13557 D102 0.01483 0.00000 0.00136 -0.00150 -0.00014 0.01469 D103 0.00543 0.00000 0.00026 -0.00026 -0.00000 0.00543 D104 -3.12754 0.00001 0.00109 -0.00105 0.00004 -3.12749 D105 3.13649 0.00000 -0.00073 0.00087 0.00015 3.13664 D106 -0.00316 -0.00000 -0.00084 0.00099 0.00014 -0.00302 D107 -0.00435 -0.00000 -0.00046 0.00043 -0.00003 -0.00438 D108 3.13919 -0.00001 -0.00058 0.00055 -0.00003 3.13915 D109 -0.00280 0.00000 0.00013 -0.00011 0.00002 -0.00278 D110 -3.14027 0.00001 0.00034 -0.00026 0.00008 -3.14019 D111 3.13031 -0.00001 -0.00069 0.00067 -0.00003 3.13028 D112 -0.00717 -0.00000 -0.00048 0.00052 0.00003 -0.00714 D113 0.00064 0.00000 0.00028 -0.00023 0.00005 0.00069 D114 -3.13950 -0.00000 0.00001 -0.00008 -0.00007 -3.13957 D115 3.14026 0.00001 0.00039 -0.00034 0.00005 3.14031 D116 0.00012 -0.00000 0.00012 -0.00019 -0.00007 0.00005 D117 -0.00101 -0.00000 -0.00032 0.00032 -0.00000 -0.00101 D118 -3.14106 0.00001 -0.00001 0.00016 0.00016 -3.14091 D119 3.13649 -0.00001 -0.00052 0.00046 -0.00006 3.13643 D120 -0.00357 0.00000 -0.00020 0.00030 0.00010 -0.00347 D121 0.00208 -0.00000 0.00012 -0.00015 -0.00003 0.00204 D122 -3.14105 -0.00001 -0.00020 0.00001 -0.00019 -3.14124 D123 -3.14096 0.00001 0.00039 -0.00030 0.00009 -3.14088 D124 -0.00091 -0.00000 0.00007 -0.00014 -0.00007 -0.00098 Item Value Threshold Converged? Maximum Force 0.001366 0.000002 NO RMS Force 0.000274 0.000001 NO Maximum Displacement 0.153673 0.000006 NO RMS Displacement 0.031239 0.000004 NO Predicted change in Energy=-4.031141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742964 -1.736987 2.567307 2 9 0 -3.570149 -1.071915 1.762163 3 9 0 -7.024007 -1.105720 -1.394120 4 8 0 -0.878295 0.256571 -1.279249 5 7 0 -2.097480 2.039402 0.698620 6 7 0 1.542358 -1.026993 0.238233 7 7 0 -1.775161 2.732780 -0.415311 8 7 0 -3.447683 3.763683 0.691995 9 7 0 8.631560 1.002990 -1.646926 10 6 0 -1.558910 -0.225404 -0.149458 11 6 0 -0.890919 -1.578852 0.255257 12 6 0 -1.417378 0.797050 1.003106 13 6 0 -3.040857 -0.466396 -0.470378 14 6 0 -0.803068 -2.533003 -0.939224 15 6 0 0.471460 -1.398888 0.869956 16 6 0 -3.972442 -0.875116 0.484864 17 6 0 -3.525874 -0.285726 -1.768240 18 6 0 2.643542 -0.979292 1.063956 19 6 0 -5.311294 -1.096543 0.207202 20 6 0 -4.861060 -0.495697 -2.098756 21 6 0 -3.097323 2.665143 1.340884 22 6 0 2.395572 -1.331591 2.368149 23 6 0 -5.733701 -0.898252 -1.099312 24 6 0 3.937189 -0.564472 0.501632 25 6 0 -2.614933 3.755454 -0.374778 26 6 0 5.121701 -0.620219 1.251788 27 6 0 3.996723 -0.098338 -0.820343 28 6 0 6.328943 -0.217831 0.704937 29 6 0 5.199277 0.305703 -1.378200 30 6 0 6.375217 0.249545 -0.617084 31 6 0 7.618939 0.664887 -1.185362 32 1 0 -1.536657 -2.022914 1.019095 33 1 0 -0.355406 1.011288 1.148350 34 1 0 -1.836392 0.410493 1.932040 35 1 0 -0.144647 -2.118982 -1.704190 36 1 0 -1.791834 -2.697217 -1.375005 37 1 0 -0.403240 -3.498551 -0.618611 38 1 0 -1.054093 1.215899 -1.336923 39 1 0 -2.819822 0.020816 -2.531681 40 1 0 -5.996988 -1.411548 0.984638 41 1 0 -5.224785 -0.352795 -3.110053 42 1 0 -3.524187 2.295407 2.262808 43 1 0 3.078109 -1.369107 3.205129 44 1 0 -2.617349 4.517753 -1.141728 45 1 0 5.107587 -0.988727 2.272250 46 1 0 3.081747 -0.057505 -1.400543 47 1 0 7.239488 -0.265960 1.292642 48 1 0 5.235150 0.666496 -2.400745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437738 0.000000 3 F 8.741696 4.678932 0.000000 4 O 4.625878 4.273305 6.295936 0.000000 5 N 5.081459 3.602800 6.208222 2.928628 0.000000 6 N 2.562754 5.334989 8.720859 3.132068 4.781543 7 N 5.934288 4.736990 6.575906 2.771709 1.351112 8 N 7.164893 4.954116 6.391639 4.773614 2.190032 9 N 9.353993 12.837788 15.798966 9.546186 11.031229 10 C 3.868374 2.901027 5.673749 1.404267 2.477628 11 C 2.835517 3.115448 6.368600 2.392414 3.839807 12 C 3.679014 2.950190 6.387607 2.406631 1.448685 13 C 5.015898 2.372981 4.138541 2.419427 2.921564 14 C 3.914028 4.133885 6.398762 2.811228 5.026422 15 C 1.751863 4.151812 7.835433 3.030093 4.295422 16 C 5.226322 1.353537 3.591074 3.737186 3.472116 17 C 6.255086 3.617153 3.612380 2.746429 3.678577 18 C 2.538968 6.253480 9.975952 4.406961 5.632341 19 C 6.529495 2.334544 2.344718 4.867437 4.517106 20 C 7.397164 4.111590 2.355203 4.135205 4.678612 21 C 5.969143 3.790335 6.092495 4.194091 1.343035 22 C 1.713220 6.002039 10.145647 5.152084 5.859900 23 C 7.489643 3.591540 1.339718 4.994093 5.008440 24 C 3.980562 7.629322 11.137085 5.199475 6.575424 25 C 7.078011 5.364927 6.641537 4.009508 2.089204 26 C 4.706495 8.718530 12.440047 6.570757 7.713374 27 C 4.974765 8.054485 11.081540 4.909415 6.634492 28 C 6.081070 9.991956 13.546057 7.490415 8.723516 29 C 6.292721 9.416079 12.304513 6.078576 7.782131 30 C 6.768229 10.311031 13.489986 7.283677 8.759067 31 C 8.193324 11.700430 14.751085 8.507557 9.992371 32 H 2.770449 2.364664 6.064310 3.303313 4.113348 33 H 3.282205 3.879571 7.444201 2.595428 2.072221 34 H 3.415890 2.287423 6.346148 3.354701 2.059815 35 H 4.379436 4.984577 6.960491 2.522314 5.184516 36 H 4.784252 3.955481 5.468900 3.093314 5.179662 37 H 3.816670 4.646070 7.082487 3.842274 5.939232 38 H 5.214591 4.600974 6.405706 0.977006 2.431100 39 H 6.463977 4.493790 4.498700 2.322433 3.877023 40 H 6.930924 2.570884 2.608983 5.840277 5.215077 41 H 8.352391 5.195522 2.597792 4.755539 5.478014 42 H 5.878903 3.404646 6.098321 4.868651 2.132538 43 H 2.448480 6.809538 11.102937 6.197226 6.684852 44 H 8.010644 6.370620 7.148832 4.604443 3.130395 45 H 4.438117 8.693112 12.674049 7.070692 7.972381 46 H 4.902488 7.435015 10.159973 3.974328 5.968910 47 H 6.781852 10.849805 14.538610 8.531474 9.635690 48 H 7.116038 9.893692 12.427428 6.228964 8.078266 6 7 8 9 10 6 N 0.000000 7 N 5.056574 0.000000 8 N 6.932315 2.255264 0.000000 9 N 7.611271 10.621153 12.609524 0.000000 10 C 3.226563 2.977969 4.493142 10.372899 0.000000 11 C 2.495130 4.452158 5.938894 10.047976 1.562634 12 C 3.559803 2.426307 3.608302 10.394529 1.547207 13 C 4.671430 3.440893 4.405699 11.823226 1.535328 14 C 3.025804 5.380327 7.021618 10.100311 2.553437 15 C 1.297768 4.875439 6.484096 8.870792 2.557083 16 C 5.522401 4.319175 4.672979 12.920242 2.578687 17 C 5.501126 3.742565 4.738838 12.226148 2.548145 18 C 1.377207 5.957570 7.728984 6.865471 4.438617 19 C 6.854075 5.249331 5.227797 14.221428 3.868653 20 C 6.837218 4.772822 5.284718 13.583114 3.844088 21 C 6.031115 2.199297 1.323102 12.217056 3.597651 22 C 2.314584 6.454593 7.931893 7.775516 4.816630 23 C 7.399097 5.415006 5.492567 14.500873 4.334031 24 C 2.453268 6.659099 8.561864 5.395401 5.544907 25 C 6.366368 1.323904 1.353346 11.648090 4.124704 26 C 3.742252 7.847835 9.641903 4.832852 6.837392 27 C 2.829645 6.441578 8.521829 4.835067 5.597436 28 C 4.876879 8.696985 10.556279 3.510515 7.933994 29 C 4.214498 7.447191 9.540087 3.512689 6.889483 30 C 5.071256 8.522666 10.514382 2.592169 7.962074 31 C 6.466369 9.649781 11.644618 1.163080 9.278935 32 H 3.328955 4.973030 6.102763 10.938757 2.144073 33 H 2.929916 2.724752 4.164867 9.411651 2.159198 34 H 4.043674 3.302548 3.921461 11.078721 2.194083 35 H 2.794894 5.278199 7.159434 9.315138 2.828951 36 H 4.063129 5.514178 6.982661 11.064023 2.768768 37 H 3.260082 6.383807 7.982880 10.146374 3.502738 38 H 3.775346 1.915786 4.041904 9.692951 1.934495 39 H 5.272470 3.595148 4.979493 11.527428 2.706568 40 H 7.585957 6.079403 5.776470 15.058205 4.731770 41 H 7.580223 5.355588 5.878695 13.999185 4.713808 42 H 6.388045 3.228422 2.151544 12.834272 4.004476 43 H 3.358280 7.313501 8.674522 7.746619 5.836374 44 H 7.067649 2.103115 2.149562 11.796047 4.960084 45 H 4.104820 8.273138 9.913387 5.634294 7.133688 46 H 2.448512 5.687348 7.849436 5.655597 4.809272 47 H 5.843650 9.652639 11.437413 3.491297 8.915891 48 H 4.844463 7.573370 9.723641 3.495293 7.212699 11 12 13 14 15 11 C 0.000000 12 C 2.545848 0.000000 13 C 2.527120 2.530441 0.000000 14 C 1.531309 3.903751 3.081944 0.000000 15 C 1.505430 2.899583 3.873294 2.486718 0.000000 16 C 3.169186 3.097267 1.395489 3.849876 4.491202 17 C 3.565067 3.646713 1.397258 3.626458 4.917101 18 C 3.675035 4.432850 5.910129 4.278535 2.220729 19 C 4.446869 4.402470 2.451752 4.868451 5.828456 20 C 4.740952 4.811620 2.442461 4.686409 6.169666 21 C 4.904925 2.534972 3.618064 6.122354 5.429027 22 C 3.914904 4.575263 6.193590 4.755355 2.439532 23 C 5.074506 5.091646 2.798833 5.197036 6.529370 24 C 4.939666 5.547667 7.046102 5.331155 3.583740 25 C 5.641275 3.476328 4.244356 6.568572 6.135342 26 C 6.169575 6.695524 8.343672 6.600163 4.730419 27 C 5.218993 5.782662 7.055882 5.383281 4.120196 28 C 7.360774 7.818207 9.446496 7.676513 5.977644 29 C 6.581050 7.049267 8.325869 6.654254 5.505642 30 C 7.543259 7.978052 9.444392 7.705460 6.307374 31 C 8.917816 9.298488 10.743475 9.012063 7.718158 32 H 1.094357 2.822530 2.627526 2.152523 2.108124 33 H 2.791632 1.093059 3.466334 4.137676 2.563232 34 H 2.768214 1.089916 2.826886 4.239821 3.118984 35 H 2.165201 4.177623 3.555470 1.090919 2.743055 36 H 2.172589 4.243292 2.712005 1.092945 3.442093 37 H 2.164885 4.702194 4.021563 1.093133 2.718366 38 H 3.220605 2.404818 2.743765 3.778286 3.746297 39 H 3.747883 3.881251 2.129602 3.622873 4.941582 40 H 5.160613 5.084395 3.427696 5.651169 6.469477 41 H 5.622359 5.721588 3.427876 5.386779 7.027232 42 H 5.096492 2.875859 3.915541 6.400862 5.617210 43 H 4.949639 5.454406 7.194858 5.796020 3.499792 44 H 6.488507 4.459134 5.046960 7.283254 6.970958 45 H 6.355988 6.882942 8.613476 6.901753 4.860898 46 H 4.564893 5.172032 6.206341 4.629545 3.710535 47 H 8.300806 8.726692 10.432349 8.648897 6.875201 48 H 7.044477 7.473913 8.573333 6.988054 6.136451 16 17 18 19 20 16 C 0.000000 17 C 2.371346 0.000000 18 C 6.642096 6.823786 0.000000 19 C 1.385154 2.783437 8.001699 0.000000 20 C 2.758387 1.391420 8.158165 2.425113 0.000000 21 C 3.745935 4.307892 6.805595 4.509676 4.993275 22 C 6.656330 7.298429 1.373507 8.007541 8.562165 23 C 2.369005 2.386871 8.652427 1.387345 1.386521 24 C 7.915747 7.805596 1.470309 9.268454 9.174745 25 C 4.901427 4.370662 7.220757 5.581302 5.107785 26 C 9.129982 9.165861 2.511073 10.495972 10.530772 27 C 8.112616 7.584398 2.481484 9.417614 8.958379 28 C 10.324678 10.160641 3.780330 11.683963 11.539240 29 C 9.433227 8.753867 3.761267 10.721563 10.117896 30 C 10.466766 9.982148 4.273329 11.792622 11.358022 31 C 11.811917 11.200459 5.702398 13.123750 12.567085 32 H 2.745157 3.839797 4.308738 3.970543 4.806770 33 H 4.132999 4.498957 3.600447 5.467133 5.754617 34 H 2.882676 4.126881 4.770207 4.161871 5.120266 35 H 4.581612 3.846768 4.090907 5.602950 5.003528 36 H 3.396206 2.996134 5.345311 4.177576 3.845862 37 H 4.565005 4.625445 4.296577 5.526356 5.574955 38 H 4.025918 2.924143 4.924996 5.084828 4.242988 39 H 3.351235 1.084122 6.616432 3.867481 2.149619 40 H 2.153212 3.866810 8.651699 1.083426 3.411223 41 H 3.842475 2.165932 8.928909 3.400710 1.084176 42 H 3.662544 4.786606 7.085321 4.350240 5.347965 43 H 7.573251 8.337908 2.219330 8.913133 9.587724 44 H 5.793541 4.928625 7.922091 6.371599 5.575376 45 H 9.254975 9.558055 2.744373 10.622105 10.895994 46 H 7.347436 6.621778 2.667484 8.608576 7.985468 47 H 11.257484 11.192069 4.656594 12.624982 12.568915 48 H 9.771543 8.835288 4.629169 11.006233 10.167366 21 22 23 24 25 21 C 0.000000 22 C 6.870302 0.000000 23 C 5.059923 8.848511 0.000000 24 C 7.785828 2.539477 9.808188 0.000000 25 C 2.089252 7.648975 5.648773 7.896845 0.000000 26 C 8.851773 3.030527 11.110568 1.403178 9.035913 27 C 7.914115 3.775060 9.767233 1.403012 7.665783 28 C 9.877776 4.413404 12.215795 2.425278 9.846100 29 C 9.044001 4.957482 11.002604 2.425663 8.600553 30 C 9.969843 5.220075 12.172751 2.803235 9.652611 31 C 11.190229 6.625476 13.444099 4.232323 10.721044 32 H 4.951474 4.214297 4.834013 5.688393 6.041116 33 H 3.207868 3.813773 6.133872 4.618185 3.867276 34 H 2.650068 4.597234 5.107928 6.027509 4.137185 35 H 6.393639 4.863809 5.752702 4.893214 6.509888 36 H 6.151037 5.780182 4.341727 6.394691 6.581406 37 H 7.006342 4.631393 5.950332 5.357526 7.587597 38 H 3.666844 5.667226 5.140508 5.609181 3.132297 39 H 4.697470 7.282697 3.374472 7.429721 4.317607 40 H 5.015414 8.506207 2.162324 9.981920 6.323308 41 H 5.783155 9.436026 2.144668 9.850424 5.583079 42 H 1.081139 6.943324 5.136658 8.182468 3.148863 43 H 7.608321 1.080648 9.818244 2.948619 8.455033 44 H 3.134630 8.465426 6.248725 8.455272 1.081351 45 H 9.029881 2.735284 11.353816 2.164465 9.441997 46 H 7.287602 4.036975 8.860571 2.146408 6.931306 47 H 10.744457 5.075018 13.207001 3.408809 10.773192 48 H 9.350106 5.898975 11.156067 3.409366 8.675828 26 27 28 29 30 26 C 0.000000 27 C 2.414882 0.000000 28 C 1.385061 2.789266 0.000000 29 C 2.789299 1.385854 2.426869 0.000000 30 C 2.412566 2.412378 1.402969 1.401887 0.000000 31 C 3.718521 3.719704 2.452859 2.453765 1.429089 32 H 6.808483 6.140507 8.076180 7.519461 8.392789 33 H 5.715873 4.903881 6.810863 6.142948 6.999878 34 H 7.066835 6.469911 8.280897 7.776202 8.599678 35 H 6.222420 4.692029 7.164191 5.877320 7.021421 36 H 7.681857 6.369397 8.741883 7.608756 8.715421 37 H 6.504472 5.564334 7.605076 6.814508 7.745689 38 H 6.943571 5.244504 7.793201 6.319399 7.526397 39 H 8.820053 7.029094 9.707345 8.106641 9.395038 40 H 11.150014 10.239958 12.386757 11.571012 12.585555 41 H 11.231515 9.504932 12.168031 10.587446 11.880141 42 H 9.180109 8.473484 10.287249 9.659953 10.510829 43 H 2.924490 4.320084 4.259614 5.320832 5.300968 44 H 9.592735 8.072022 10.289415 8.882394 9.967903 45 H 1.085053 3.404546 2.131304 3.874241 3.389462 46 H 3.393069 1.084196 3.873374 2.148570 3.399269 47 H 2.147601 3.874058 1.084807 3.409202 2.158648 48 H 3.874210 2.148568 3.409352 1.084922 2.157556 31 32 33 34 35 31 C 0.000000 32 H 9.793307 0.000000 33 H 8.316032 3.258595 0.000000 34 H 9.959227 2.616253 1.780013 0.000000 35 H 8.263921 3.059935 4.240282 4.741562 0.000000 36 H 9.995117 2.500302 4.709953 4.538325 1.776497 37 H 9.055980 2.478754 4.843871 4.882661 1.774419 38 H 8.691839 4.034055 2.589713 3.456414 3.476120 39 H 10.544910 4.293175 4.538393 4.587352 3.524207 40 H 13.943241 4.502167 6.142018 4.639824 6.479209 41 H 13.026947 5.782858 6.611019 6.122624 5.559107 42 H 11.777849 4.913755 3.596130 2.551658 6.829728 43 H 6.635713 5.148037 4.656785 5.379596 5.920294 44 H 10.937462 6.972616 4.759847 5.189175 7.104708 45 H 4.582184 6.840024 5.925158 7.091713 6.683974 46 H 4.599377 5.571996 4.410577 5.959297 3.840769 47 H 2.674129 8.954465 7.702895 9.123487 8.181696 48 H 2.675745 8.048950 6.630932 8.297305 6.098056 36 37 38 39 40 36 H 0.000000 37 H 1.772699 0.000000 38 H 3.982234 4.813068 0.000000 39 H 3.127677 4.678211 2.444068 0.000000 40 H 4.990409 6.181910 6.060144 4.950814 0.000000 41 H 4.504649 6.272987 4.795775 2.501589 4.299274 42 H 6.415685 7.184208 4.497195 5.353225 4.635728 43 H 6.816000 5.592434 6.662401 8.344367 9.342900 44 H 7.265789 8.332891 3.658430 4.711200 7.148427 45 H 7.988956 6.710105 7.473473 9.324202 11.186970 46 H 5.542610 4.959571 4.327907 6.009502 9.483984 47 H 9.725848 8.515505 8.825758 10.765565 13.289528 48 H 7.857812 7.232914 6.402197 8.081869 11.913858 41 42 43 44 45 41 H 0.000000 42 H 6.226768 0.000000 43 H 10.481053 7.609661 0.000000 44 H 5.864747 4.165579 9.273000 0.000000 45 H 11.667541 9.235429 2.265774 10.082222 0.000000 46 H 8.485758 7.911681 4.788792 7.312979 4.296581 47 H 13.219280 11.106688 4.710798 11.223515 2.455000 48 H 10.533390 10.056245 6.342108 8.836235 4.959125 46 47 48 46 H 0.000000 47 H 4.958176 0.000000 48 H 2.482282 4.304411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744835 0.0627020 0.0595949 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.4851671490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.001017 -0.000570 0.003368 Rot= 1.000000 -0.000055 -0.000119 -0.000002 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 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3405 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3161 598. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20099588 A.U. after 10 cycles NFock= 10 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 -0.000189407 -0.000026922 0.000013357 2 9 0.000050421 -0.000301124 0.000052032 3 9 0.000139429 0.000014867 0.000055301 4 8 0.000001806 -0.000676902 0.000187923 5 7 -0.000046950 -0.000284721 -0.000123052 6 7 0.000026759 -0.000017456 0.000167549 7 7 -0.000060150 0.000149838 0.000197002 8 7 0.000033735 -0.000007246 -0.000022925 9 7 -0.000185491 -0.000055151 0.000088481 10 6 0.000072117 0.000124900 -0.000157506 11 6 0.000006884 0.000151872 -0.000230300 12 6 0.000251156 0.000146991 -0.000032592 13 6 0.000026199 0.000145098 -0.000113002 14 6 -0.000011623 0.000079972 0.000025430 15 6 0.000304873 -0.000139709 -0.000005757 16 6 -0.000020089 0.000060220 -0.000090409 17 6 0.000104069 -0.000143836 0.000105413 18 6 -0.000095151 0.000101181 -0.000194899 19 6 -0.000003733 0.000015295 -0.000071377 20 6 -0.000034194 -0.000060279 0.000101886 21 6 0.000207802 0.000498629 -0.000389668 22 6 0.000007172 -0.000037563 0.000021919 23 6 -0.000177482 -0.000008472 -0.000101479 24 6 0.000051105 0.000026965 -0.000114684 25 6 -0.000376941 -0.000137902 0.000383204 26 6 -0.000100989 0.000087616 -0.000239024 27 6 -0.000095765 -0.000120496 0.000249392 28 6 -0.000205728 0.000032957 -0.000200876 29 6 0.000129234 -0.000078388 0.000321565 30 6 0.000019354 0.000000780 0.000027266 31 6 0.000378076 0.000110325 -0.000161771 32 1 -0.000165918 -0.000111544 0.000195375 33 1 0.000000821 0.000014046 -0.000076372 34 1 0.000029760 0.000030089 -0.000055000 35 1 -0.000023671 0.000076775 0.000107544 36 1 -0.000092102 0.000032498 -0.000015074 37 1 0.000007557 -0.000032571 0.000023634 38 1 0.000085033 0.000263445 -0.000031640 39 1 0.000116288 0.000058252 0.000049511 40 1 0.000009298 0.000016055 -0.000041407 41 1 -0.000011637 -0.000002810 0.000056045 42 1 -0.000062544 0.000028935 0.000011476 43 1 -0.000034275 0.000004837 -0.000054925 44 1 -0.000026786 0.000007252 0.000044988 45 1 -0.000028021 -0.000033919 0.000052954 46 1 -0.000128122 -0.000040552 0.000041107 47 1 0.000051095 0.000034998 -0.000080803 48 1 0.000066725 0.000002874 0.000024188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676902 RMS 0.000144829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580487 RMS 0.000135059 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.32D-05 DEPred=-4.03D-05 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 4.2426D-01 2.6406D-01 Trust test= 5.76D-01 RLast= 8.80D-02 DXMaxT set to 2.64D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00229 0.00355 0.00634 0.00710 0.00763 Eigenvalues --- 0.00959 0.01154 0.01252 0.01461 0.01677 Eigenvalues --- 0.01693 0.01693 0.01698 0.01784 0.01823 Eigenvalues --- 0.01969 0.02059 0.02065 0.02128 0.02135 Eigenvalues --- 0.02148 0.02170 0.02171 0.02172 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02233 0.02260 Eigenvalues --- 0.02261 0.02272 0.02289 0.02357 0.02485 Eigenvalues --- 0.02520 0.02558 0.02753 0.03786 0.04689 Eigenvalues --- 0.04833 0.05132 0.05511 0.05606 0.05680 Eigenvalues --- 0.05836 0.06387 0.07431 0.09222 0.12793 Eigenvalues --- 0.13865 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16048 0.16175 0.16951 Eigenvalues --- 0.17150 0.18434 0.19062 0.21505 0.22103 Eigenvalues --- 0.22467 0.22895 0.23265 0.23620 0.23850 Eigenvalues --- 0.24139 0.24350 0.24643 0.24827 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25417 Eigenvalues --- 0.25954 0.27511 0.27538 0.29036 0.29365 Eigenvalues --- 0.29478 0.31050 0.32017 0.33172 0.34407 Eigenvalues --- 0.34443 0.34473 0.34499 0.34725 0.34897 Eigenvalues --- 0.35313 0.35385 0.35402 0.35464 0.35490 Eigenvalues --- 0.35519 0.35606 0.35742 0.35821 0.35867 Eigenvalues --- 0.35960 0.39561 0.41092 0.41576 0.42262 Eigenvalues --- 0.42785 0.42886 0.44618 0.45331 0.45775 Eigenvalues --- 0.46566 0.46633 0.47235 0.47471 0.47519 Eigenvalues --- 0.47743 0.48000 0.48209 0.49398 0.51640 Eigenvalues --- 0.52694 0.53204 0.55243 0.56412 0.59251 Eigenvalues --- 0.61389 0.64619 1.25989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.95933554D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33522 0.21099 0.09546 0.35833 Iteration 1 RMS(Cart)= 0.01376730 RMS(Int)= 0.00006073 Iteration 2 RMS(Cart)= 0.00012287 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31054 -0.00007 0.00115 -0.00168 -0.00053 3.31002 R2 3.23752 0.00011 0.00110 -0.00132 -0.00022 3.23730 R3 2.55781 0.00011 0.00105 -0.00130 -0.00025 2.55756 R4 2.53170 -0.00015 -0.00158 0.00200 0.00042 2.53212 R5 2.65368 -0.00023 -0.00145 0.00151 0.00006 2.65374 R6 1.84627 0.00024 -0.00009 0.00021 0.00012 1.84639 R7 2.55323 -0.00015 -0.00028 -0.00008 -0.00036 2.55287 R8 2.73762 0.00036 -0.00069 0.00115 0.00046 2.73808 R9 2.53797 0.00016 0.00104 -0.00110 -0.00006 2.53791 R10 2.45243 -0.00022 -0.00124 0.00145 0.00022 2.45264 R11 2.60254 -0.00030 -0.00060 0.00031 -0.00029 2.60226 R12 2.50182 0.00017 0.00030 -0.00019 0.00011 2.50192 R13 2.50030 -0.00030 -0.00153 0.00150 -0.00003 2.50027 R14 2.55745 -0.00043 -0.00073 0.00054 -0.00019 2.55726 R15 2.19790 -0.00021 -0.00029 0.00030 0.00000 2.19790 R16 2.95295 -0.00015 0.00066 -0.00176 -0.00110 2.95185 R17 2.92380 0.00024 0.00006 -0.00016 -0.00009 2.92370 R18 2.90135 -0.00016 -0.00024 0.00007 -0.00017 2.90117 R19 2.89375 -0.00022 -0.00021 -0.00008 -0.00030 2.89346 R20 2.84485 -0.00006 -0.00033 0.00018 -0.00015 2.84470 R21 2.06803 0.00028 0.00061 -0.00039 0.00022 2.06825 R22 2.06558 -0.00001 0.00009 -0.00006 0.00003 2.06561 R23 2.05964 -0.00007 0.00018 -0.00026 -0.00007 2.05957 R24 2.63709 0.00002 -0.00047 0.00066 0.00019 2.63728 R25 2.64043 -0.00025 -0.00024 -0.00004 -0.00028 2.64016 R26 2.06154 -0.00006 -0.00017 0.00020 0.00003 2.06157 R27 2.06537 0.00008 0.00012 -0.00008 0.00004 2.06541 R28 2.06572 0.00004 0.00006 -0.00001 0.00005 2.06577 R29 2.61756 0.00004 -0.00021 0.00035 0.00014 2.61770 R30 2.62940 0.00004 -0.00030 0.00045 0.00015 2.62955 R31 2.04869 0.00006 0.00013 -0.00011 0.00002 2.04872 R32 2.59555 0.00007 -0.00011 0.00029 0.00018 2.59574 R33 2.77848 -0.00006 -0.00006 -0.00008 -0.00014 2.77835 R34 2.62170 -0.00007 0.00020 -0.00040 -0.00020 2.62151 R35 2.04738 -0.00004 -0.00007 0.00002 -0.00005 2.04732 R36 2.62015 -0.00010 0.00011 -0.00029 -0.00018 2.61996 R37 2.04880 -0.00005 -0.00002 -0.00007 -0.00009 2.04870 R38 2.04306 0.00002 0.00019 -0.00025 -0.00006 2.04299 R39 2.04213 -0.00006 -0.00011 0.00002 -0.00009 2.04204 R40 2.65162 -0.00018 -0.00071 0.00071 -0.00000 2.65162 R41 2.65131 -0.00037 -0.00042 -0.00004 -0.00046 2.65085 R42 2.04346 -0.00003 -0.00005 -0.00005 -0.00010 2.04336 R43 2.61739 0.00007 -0.00006 0.00021 0.00015 2.61754 R44 2.05045 0.00006 0.00035 -0.00038 -0.00003 2.05042 R45 2.61888 0.00016 -0.00001 0.00025 0.00024 2.61913 R46 2.04883 0.00008 0.00023 -0.00015 0.00009 2.04892 R47 2.65123 -0.00025 -0.00043 0.00020 -0.00024 2.65099 R48 2.04999 -0.00000 0.00012 -0.00017 -0.00006 2.04993 R49 2.64918 -0.00016 -0.00036 0.00024 -0.00012 2.64907 R50 2.05021 -0.00002 0.00013 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Maximum Force 0.000580 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.101117 0.000006 NO RMS Displacement 0.013749 0.000004 NO Predicted change in Energy=-1.984059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.740022 -1.729550 2.567864 2 9 0 -3.557738 -1.093796 1.755547 3 9 0 -7.024196 -1.096573 -1.386934 4 8 0 -0.875104 0.251293 -1.288429 5 7 0 -2.101869 2.039479 0.693191 6 7 0 1.544351 -1.027299 0.237940 7 7 0 -1.802725 2.730792 -0.428230 8 7 0 -3.466369 3.753280 0.701937 9 7 0 8.637715 0.990997 -1.642767 10 6 0 -1.554974 -0.223560 -0.155141 11 6 0 -0.889530 -1.576521 0.253137 12 6 0 -1.407296 0.803586 0.992404 13 6 0 -3.038081 -0.462056 -0.472099 14 6 0 -0.800941 -2.532948 -0.939267 15 6 0 0.472159 -1.396654 0.869193 16 6 0 -3.965514 -0.881730 0.482578 17 6 0 -3.528034 -0.269979 -1.766307 18 6 0 2.643888 -0.978106 1.065516 19 6 0 -5.305274 -1.101685 0.207761 20 6 0 -4.864412 -0.477657 -2.093777 21 6 0 -3.096510 2.659827 1.348562 22 6 0 2.393149 -1.325891 2.370492 23 6 0 -5.732791 -0.890506 -1.094955 24 6 0 3.938731 -0.565971 0.504155 25 6 0 -2.650233 3.746678 -0.377483 26 6 0 5.121933 -0.618667 1.256591 27 6 0 4.000926 -0.105676 -0.819486 28 6 0 6.330350 -0.218942 0.710180 29 6 0 5.204681 0.295716 -1.376987 30 6 0 6.379252 0.242633 -0.613651 31 6 0 7.624166 0.655126 -1.181608 32 1 0 -1.536901 -2.018501 1.016967 33 1 0 -0.345361 1.026701 1.124045 34 1 0 -1.811724 0.416717 1.927606 35 1 0 -0.141552 -2.120953 -1.704516 36 1 0 -1.789395 -2.697467 -1.375700 37 1 0 -0.401925 -3.498088 -0.616329 38 1 0 -1.048887 1.210822 -1.349793 39 1 0 -2.825344 0.044232 -2.529751 40 1 0 -5.987525 -1.425762 0.984457 41 1 0 -5.231876 -0.325342 -3.102292 42 1 0 -3.505847 2.290358 2.278468 43 1 0 3.073803 -1.361036 3.209046 44 1 0 -2.670858 4.506004 -1.147033 45 1 0 5.105983 -0.982658 2.278628 46 1 0 3.087074 -0.067079 -1.401696 47 1 0 7.239781 -0.264747 1.299738 48 1 0 5.242415 0.651976 -2.400995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419817 0.000000 3 F 8.736371 4.678838 0.000000 4 O 4.626377 4.274527 6.295854 0.000000 5 N 5.079008 3.614632 6.196051 2.937581 0.000000 6 N 2.562937 5.323425 8.721526 3.133426 4.786157 7 N 5.944476 4.740931 6.544585 2.783584 1.350920 8 N 7.157991 4.961107 6.367306 4.789585 2.190673 9 N 9.354375 12.830587 15.802495 9.548111 11.040592 10 C 3.866493 2.901568 5.673786 1.404297 2.477924 11 C 2.834928 3.099934 6.368227 2.391137 3.839124 12 C 3.675571 2.967633 6.389164 2.406336 1.448928 13 C 5.012183 2.373088 4.138677 2.419449 2.914116 14 C 3.914075 4.114986 6.402537 2.807029 5.026373 15 C 1.751586 4.137320 7.834252 3.030871 4.296930 16 C 5.216252 1.353405 3.591207 3.737759 3.471455 17 C 6.255533 3.617045 3.612524 2.745566 3.662879 18 C 2.538981 6.240969 9.974989 4.408603 5.636192 19 C 6.519962 2.334435 2.344732 4.867807 4.512689 20 C 7.396474 4.111487 2.355281 4.134554 4.662062 21 C 5.955863 3.803689 6.084422 4.205877 1.343002 22 C 1.713104 5.987076 10.141855 5.153318 5.860396 23 C 7.484488 3.591316 1.339941 4.993823 4.996587 24 C 3.980521 7.618505 11.137483 5.201373 6.581258 25 C 7.082229 5.366896 6.603607 4.024751 2.088438 26 C 4.706872 8.706974 12.439657 6.572550 7.717932 27 C 4.974395 8.046153 11.084096 4.911517 6.643341 28 C 6.081504 9.981605 13.546661 7.492271 8.729437 29 C 6.292593 9.408692 12.307884 6.080592 7.791792 30 C 6.768490 10.302567 13.492362 7.285676 8.767320 31 C 8.193696 11.692757 14.754156 8.509529 10.001353 32 H 2.770046 2.341871 6.061279 3.302240 4.109893 33 H 3.295389 3.900598 7.444471 2.588806 2.072842 34 H 3.395261 2.315127 6.359723 3.353730 2.059447 35 H 4.379908 4.969649 6.965702 2.517693 5.186621 36 H 4.783985 3.937449 5.474133 3.088484 5.178476 37 H 3.817179 4.622291 7.086296 3.838421 5.938797 38 H 5.214789 4.609635 6.405448 0.977069 2.443200 39 H 6.468680 4.493917 4.498647 2.321033 3.858987 40 H 6.918045 2.570729 2.608936 5.840837 5.214504 41 H 8.353804 5.195369 2.598011 4.754374 5.458481 42 H 5.854128 3.424709 6.106164 4.878662 2.132416 43 H 2.448152 6.794218 11.097862 6.198447 6.684355 44 H 8.019769 6.369403 7.099153 4.620313 3.129524 45 H 4.438820 8.680209 12.672433 7.072477 7.974964 46 H 4.902026 7.428044 10.163555 3.976561 5.979236 47 H 6.782379 10.838888 14.538610 8.533245 9.640736 48 H 7.115671 9.887733 12.432035 6.230762 8.089355 6 7 8 9 10 6 N 0.000000 7 N 5.076411 0.000000 8 N 6.940932 2.256207 0.000000 9 N 7.610939 10.653862 12.634741 0.000000 10 C 3.225883 2.977273 4.494805 10.372034 0.000000 11 C 2.495125 4.455461 5.937028 10.047636 1.562053 12 C 3.554374 2.426662 3.608995 10.386601 1.547158 13 C 4.671438 3.423785 4.396686 11.823960 1.535236 14 C 3.025424 5.382535 7.022444 10.099570 2.552781 15 C 1.297882 4.888171 6.485507 8.870576 2.556302 16 C 5.517214 4.307847 4.666967 12.917646 2.578871 17 C 5.506327 3.711033 4.720450 12.231548 2.547740 18 C 1.377056 5.979931 7.736501 6.865720 4.437318 19 C 6.850095 5.230699 5.215023 14.220081 3.868792 20 C 6.841875 4.737312 5.260359 13.589253 3.843860 21 C 6.030420 2.199069 1.323087 12.223955 3.598802 22 C 2.314605 6.472626 7.931961 7.776170 4.814731 23 C 7.399467 5.385512 5.470854 14.503503 4.333846 24 C 2.452907 6.685979 8.574996 5.395727 5.543709 25 C 6.384679 1.323959 1.353245 11.688134 4.124538 26 C 3.742155 7.874541 9.653005 4.833013 6.835949 27 C 2.828834 6.471553 8.542058 4.835317 5.596720 28 C 4.876704 8.726043 10.571392 3.510591 7.932663 29 C 4.213832 7.478869 9.563670 3.512801 6.888795 30 C 5.070917 8.553950 10.535258 2.592255 7.961125 31 C 6.466052 9.682058 11.668173 1.163081 9.278057 32 H 3.329185 4.971422 6.093894 10.938650 2.143823 33 H 2.928328 2.727159 4.165705 9.399583 2.159313 34 H 4.025344 3.302270 3.920812 11.057492 2.194017 35 H 2.794903 5.284679 7.166033 9.314696 2.828149 36 H 4.062900 5.510342 6.981472 11.063485 2.768562 37 H 3.259227 6.387220 7.981916 10.144976 3.502107 38 H 3.775575 1.930766 4.064223 9.693524 1.934107 39 H 5.282284 3.560862 4.961024 11.536239 2.706349 40 H 7.579262 6.065078 5.767020 15.054589 4.731963 41 H 7.587302 5.315039 5.850156 14.008159 4.713350 42 H 6.377703 3.228129 2.151081 12.826945 4.006013 43 H 3.358284 7.331668 8.672696 7.747855 5.834139 44 H 7.092502 2.102786 2.148982 11.852630 4.959619 45 H 4.105073 8.297412 9.919691 5.634339 7.132167 46 H 2.447534 5.717154 7.871977 5.655728 4.809053 47 H 5.843529 9.681222 11.450920 3.491338 8.914376 48 H 4.843514 7.605740 9.751369 3.495412 7.212138 11 12 13 14 15 11 C 0.000000 12 C 2.545487 0.000000 13 C 2.526712 2.531023 0.000000 14 C 1.531152 3.902752 3.084094 0.000000 15 C 1.505348 2.896306 3.872251 2.486458 0.000000 16 C 3.161812 3.105591 1.395588 3.842224 4.484145 17 C 3.570282 3.641506 1.397112 3.638965 4.921058 18 C 3.674657 4.426270 5.908920 4.278263 2.220390 19 C 4.441433 4.409077 2.451836 4.863456 5.822648 20 C 4.745019 4.808093 2.442452 4.697756 6.172742 21 C 4.900751 2.534941 3.614467 6.121169 5.424042 22 C 3.914331 4.569156 6.190703 4.755387 2.439080 23 C 5.073968 5.092831 2.798747 5.200481 6.528053 24 C 4.939263 5.540223 7.045550 5.330756 3.583351 25 C 5.642181 3.476100 4.227625 6.570326 6.144705 26 C 6.169448 6.687558 8.342585 6.600508 4.730300 27 C 5.218282 5.775687 7.056579 5.381814 4.119522 28 C 7.360609 7.810018 9.445866 7.676628 5.977515 29 C 6.580424 7.042030 8.326834 6.652852 5.505107 30 C 7.542932 7.970220 9.444722 7.704871 6.307125 31 C 8.917497 9.290623 10.744069 9.011380 7.717953 32 H 1.094473 2.825168 2.625525 2.152474 2.108282 33 H 2.798457 1.093076 3.466239 4.139554 2.570202 34 H 2.761754 1.089878 2.834568 4.235701 3.102366 35 H 2.165244 4.174735 3.558183 1.090935 2.743215 36 H 2.172415 4.243971 2.715285 1.092969 3.441844 37 H 2.164752 4.701404 4.023384 1.093160 2.717871 38 H 3.219326 2.404201 2.743312 3.774364 3.746521 39 H 3.757484 3.872087 2.129675 3.642761 4.950001 40 H 5.152389 5.093972 3.427755 5.641562 6.460778 41 H 5.628528 5.715630 3.427731 5.402350 7.032526 42 H 5.089188 2.875477 3.919209 6.398016 5.603985 43 H 4.948922 5.447874 7.191253 5.796164 3.499247 44 H 6.490818 4.458888 5.027127 7.286056 6.984633 45 H 6.356214 6.875161 8.611812 6.902898 4.861093 46 H 4.564018 5.166152 6.207872 4.627203 3.709782 47 H 8.300712 8.718241 10.431337 8.649341 6.875121 48 H 7.043534 7.467048 8.574866 6.985882 6.135663 16 17 18 19 20 16 C 0.000000 17 C 2.371310 0.000000 18 C 6.635759 6.827393 0.000000 19 C 1.385230 2.783390 7.996261 0.000000 20 C 2.758423 1.391500 8.161260 2.425046 0.000000 21 C 3.748029 4.297951 6.801974 4.508773 4.981865 22 C 6.647864 7.299896 1.373604 7.999587 8.562792 23 C 2.368957 2.386780 8.651247 1.387241 1.386424 24 C 7.910579 7.809942 1.470238 9.264257 9.178910 25 C 4.887927 4.339689 7.241101 5.558631 5.068852 26 C 9.124144 9.169593 2.511257 10.490949 10.534323 27 C 8.109365 7.590040 2.481112 9.415552 8.964174 28 C 10.319685 10.164809 3.780555 11.679872 11.543475 29 C 9.430633 8.759675 3.761130 10.720229 10.124156 30 C 10.463273 9.987277 4.273493 11.790252 11.363519 31 C 11.808985 11.205770 5.702647 13.122010 12.572981 32 H 2.734224 3.842988 4.308570 3.961818 4.808665 33 H 4.142355 4.490538 3.599762 5.474518 5.747983 34 H 2.900497 4.130650 4.747759 4.179510 5.127410 35 H 4.576214 3.859817 4.091192 5.599976 5.015711 36 H 3.389040 3.011336 5.345066 4.173161 3.859913 37 H 4.555446 4.638502 4.296032 5.519484 5.587455 38 H 4.030269 2.917607 4.925618 5.088270 4.238244 39 H 3.351346 1.084135 6.624471 3.867448 2.149475 40 H 2.153226 3.866734 8.643394 1.083397 3.411130 41 H 3.842464 2.165871 8.934449 3.400669 1.084127 42 H 3.674052 4.787068 7.069183 4.362536 5.350153 43 H 7.564082 8.338393 2.219500 8.904151 9.587260 44 H 5.775764 4.891653 7.950935 6.342066 5.526743 45 H 9.248137 9.561154 2.744736 10.615881 10.898704 46 H 7.345280 6.628255 2.667117 8.607686 7.992101 47 H 11.251980 11.195826 4.656820 12.620273 12.572700 48 H 9.770016 8.841585 4.628845 11.006120 10.174400 21 22 23 24 25 21 C 0.000000 22 C 6.860514 0.000000 23 C 5.052288 8.844761 0.000000 24 C 7.785462 2.539590 9.808202 0.000000 25 C 2.087975 7.662769 5.614304 7.924056 0.000000 26 C 8.848717 3.031040 11.109848 1.403177 9.062726 27 C 7.919725 3.774895 9.769191 1.402771 7.698955 28 C 9.877274 4.414014 12.215928 2.425431 9.877248 29 C 9.051376 4.957613 11.005225 2.425661 8.637581 30 C 9.974125 5.220574 12.174450 2.803475 9.688431 31 C 11.196137 6.626114 13.446368 4.232648 10.759534 32 H 4.942579 4.213910 4.830951 5.688177 6.035005 33 H 3.207231 3.819392 6.133845 4.612408 3.868500 34 H 2.649058 4.573160 5.120496 6.004967 4.135840 35 H 6.396008 4.864414 5.757388 4.893353 6.517943 36 H 6.150671 5.780039 4.346757 6.394416 6.577574 37 H 7.002964 4.631628 5.953714 5.356686 7.589372 38 H 3.684222 5.667720 5.139989 5.609853 3.152817 39 H 4.685742 7.288504 3.374259 7.438390 4.286143 40 H 5.018224 8.495102 2.162254 9.974993 6.304485 41 H 5.768979 9.438934 2.144698 9.857200 5.538123 42 H 1.081105 6.919818 5.143652 8.168754 3.147542 43 H 7.596150 1.080600 9.813354 2.949010 8.468560 44 H 3.133296 8.486940 6.204875 8.493410 1.081299 45 H 9.022949 2.736004 11.352030 2.164453 9.464693 46 H 7.296345 4.036774 8.863529 2.146271 6.964943 47 H 10.742181 5.075666 13.206581 3.408903 10.803563 48 H 9.361000 5.898930 11.159756 3.409236 8.715829 26 27 28 29 30 26 C 0.000000 27 C 2.414521 0.000000 28 C 1.385141 2.789072 0.000000 29 C 2.789028 1.385983 2.426576 0.000000 30 C 2.412570 2.412492 1.402844 1.401826 0.000000 31 C 3.718673 3.719922 2.452920 2.453825 1.429174 32 H 6.808600 6.139950 8.076272 7.519012 8.392682 33 H 5.711051 4.893853 6.803530 6.131269 6.989618 34 H 7.042577 6.450296 8.257092 7.756605 8.577901 35 H 6.223286 4.690922 7.164769 5.876204 7.021211 36 H 7.682241 6.368247 8.742096 7.607644 8.715027 37 H 6.504760 5.561909 7.604995 6.812165 7.744505 38 H 6.944012 5.245475 7.793642 6.320227 7.527054 39 H 8.828083 7.038852 9.715614 8.116244 9.404009 40 H 11.142061 10.235526 12.379890 11.567427 12.580725 41 H 11.237761 9.513364 12.175029 10.596420 11.888407 42 H 9.162164 8.466991 10.271655 9.654752 10.501081 43 H 2.925411 4.320249 4.260728 5.321387 5.301958 44 H 9.631576 8.117116 10.334220 8.933281 10.018249 45 H 1.085036 3.404197 2.131282 3.873952 3.389370 46 H 3.392844 1.084244 3.873232 2.148603 3.399319 47 H 2.147650 3.873835 1.084777 3.408901 2.158472 48 H 3.873886 2.148605 3.409034 1.084868 2.157443 31 32 33 34 35 31 C 0.000000 32 H 9.793220 0.000000 33 H 8.304665 3.271771 0.000000 34 H 9.937811 2.614398 1.779892 0.000000 35 H 8.263560 3.060059 4.236746 4.735140 0.000000 36 H 9.994633 2.499921 4.712047 4.539876 1.776478 37 H 9.054660 2.478912 4.848280 4.876970 1.774386 38 H 8.692464 4.033391 2.578512 3.457437 3.471284 39 H 10.553812 4.300484 4.523913 4.586306 3.545671 40 H 13.939155 4.490039 6.153704 4.660640 6.472191 41 H 13.035650 5.786875 6.600604 6.127639 5.575787 42 H 11.769592 4.902489 3.594189 2.550232 6.829517 43 H 6.636908 5.147432 4.662531 5.354518 5.921070 44 H 10.991723 6.966916 4.761437 5.187850 7.115106 45 H 4.582228 6.840517 5.923490 7.066551 6.685639 46 H 4.599481 5.571276 4.399696 5.942771 3.838505 47 H 2.674134 8.954650 7.696303 9.098811 8.182611 48 H 2.675753 8.048170 6.617369 8.279675 6.096009 36 37 38 39 40 36 H 0.000000 37 H 1.772770 0.000000 38 H 3.977908 4.809405 0.000000 39 H 3.149911 4.699168 2.430850 0.000000 40 H 4.981151 6.168953 6.065512 4.950750 0.000000 41 H 4.523138 6.290848 4.788366 2.501157 4.299238 42 H 6.416973 7.177763 4.512906 5.350433 4.652175 43 H 6.815910 5.592957 6.662885 8.349162 9.330629 44 H 7.260804 8.336378 3.678332 4.673669 7.122456 45 H 7.990051 6.711573 7.473903 9.331718 11.177528 46 H 5.540718 4.955980 4.329191 6.020098 9.480932 47 H 9.726362 8.515955 8.826060 10.773449 13.281904 48 H 7.855976 7.229568 6.402954 8.091642 11.911752 41 42 43 44 45 41 H 0.000000 42 H 6.226848 0.000000 43 H 10.482841 7.582245 0.000000 44 H 5.807216 4.164175 9.295090 0.000000 45 H 11.672947 9.212831 2.266849 10.116314 0.000000 46 H 8.494919 7.909976 4.788886 7.357426 4.296401 47 H 13.225875 11.088508 4.711972 11.267986 2.454937 48 H 10.543137 10.055534 6.342528 8.890773 4.958782 46 47 48 46 H 0.000000 47 H 4.958003 0.000000 48 H 2.482164 4.304100 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2751953 0.0626593 0.0595711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8736857115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000845 -0.001260 0.000185 Rot= 1.000000 -0.000014 0.000065 0.000011 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 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3505 3075. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3135 1897. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20100415 A.U. after 9 cycles NFock= 9 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 -0.000150512 -0.000027839 0.000015608 2 9 0.000165165 0.000103372 0.000146129 3 9 0.000284341 0.000055007 0.000085686 4 8 -0.000021928 0.000307783 0.000112034 5 7 0.000002460 -0.000347441 -0.000017625 6 7 -0.000130460 -0.000121341 0.000262067 7 7 -0.000003203 0.000092786 0.000264598 8 7 0.000330773 -0.000419577 -0.000125622 9 7 -0.000197988 -0.000063230 0.000089076 10 6 0.000134255 0.000008589 -0.000067955 11 6 0.000100808 -0.000104920 -0.000098253 12 6 -0.000261881 0.000223460 -0.000074888 13 6 0.000030417 -0.000087532 -0.000081852 14 6 -0.000019501 0.000003410 -0.000066956 15 6 0.000227673 -0.000076090 -0.000119202 16 6 -0.000042928 -0.000006997 -0.000142690 17 6 -0.000021839 -0.000007549 0.000011046 18 6 -0.000015672 0.000146664 -0.000038471 19 6 0.000122045 0.000037010 -0.000016728 20 6 0.000078163 -0.000039582 0.000117549 21 6 0.000030948 0.000352893 0.000062197 22 6 0.000086487 -0.000022433 -0.000019443 23 6 -0.000416156 -0.000054710 -0.000186496 24 6 0.000130249 -0.000013348 -0.000006624 25 6 -0.000176970 0.000265238 -0.000195021 26 6 -0.000035733 0.000091655 -0.000216802 27 6 -0.000028994 -0.000007287 -0.000008919 28 6 -0.000262119 -0.000018768 -0.000087148 29 6 0.000027530 -0.000105317 0.000341410 30 6 0.000046703 0.000027167 -0.000061617 31 6 0.000338778 0.000107157 -0.000130053 32 1 0.000027216 -0.000052945 0.000073263 33 1 0.000013312 -0.000086715 -0.000041520 34 1 -0.000141793 -0.000091255 0.000090980 35 1 -0.000038116 0.000069896 0.000123912 36 1 -0.000095704 0.000036631 -0.000024043 37 1 -0.000017185 -0.000025875 0.000024064 38 1 -0.000098370 -0.000106543 -0.000091440 39 1 0.000088840 -0.000006712 0.000058634 40 1 0.000000493 0.000003541 -0.000031364 41 1 -0.000035556 -0.000008823 0.000033665 42 1 -0.000056979 -0.000031859 0.000045286 43 1 0.000023431 -0.000004728 -0.000053161 44 1 -0.000011783 0.000046015 -0.000012129 45 1 -0.000034134 -0.000038195 0.000069426 46 1 -0.000097590 -0.000044922 0.000059478 47 1 0.000061475 0.000028927 -0.000057653 48 1 0.000061536 0.000015330 -0.000012433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419577 RMS 0.000128744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309314 RMS 0.000093287 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= -8.27D-06 DEPred=-1.98D-05 R= 4.17D-01 Trust test= 4.17D-01 RLast= 6.04D-02 DXMaxT set to 2.64D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00335 0.00379 0.00685 0.00711 0.00871 Eigenvalues --- 0.00948 0.01154 0.01249 0.01480 0.01672 Eigenvalues --- 0.01693 0.01694 0.01710 0.01783 0.01826 Eigenvalues --- 0.01970 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02161 0.02170 0.02171 0.02172 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02235 0.02260 Eigenvalues --- 0.02262 0.02273 0.02336 0.02395 0.02492 Eigenvalues --- 0.02542 0.02558 0.02870 0.03833 0.04786 Eigenvalues --- 0.04842 0.05110 0.05506 0.05613 0.05679 Eigenvalues --- 0.05838 0.06613 0.07425 0.09345 0.12820 Eigenvalues --- 0.14358 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16050 0.16182 0.16941 Eigenvalues --- 0.17326 0.18835 0.18997 0.21945 0.22298 Eigenvalues --- 0.22524 0.22895 0.23235 0.23632 0.23976 Eigenvalues --- 0.24106 0.24304 0.24792 0.24828 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25145 0.25527 Eigenvalues --- 0.26161 0.27224 0.27695 0.29129 0.29430 Eigenvalues --- 0.29567 0.31221 0.32089 0.33309 0.34374 Eigenvalues --- 0.34442 0.34451 0.34529 0.34789 0.35020 Eigenvalues --- 0.35334 0.35380 0.35402 0.35461 0.35490 Eigenvalues --- 0.35509 0.35603 0.35726 0.35837 0.35891 Eigenvalues --- 0.35948 0.39563 0.41089 0.41575 0.42269 Eigenvalues --- 0.42850 0.42971 0.44532 0.45411 0.45676 Eigenvalues --- 0.46372 0.46610 0.47172 0.47458 0.47498 Eigenvalues --- 0.47893 0.47998 0.48161 0.49045 0.51847 Eigenvalues --- 0.52711 0.53264 0.55047 0.56592 0.58919 Eigenvalues --- 0.61274 0.64756 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.82031616D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38195 0.35579 0.22954 0.05936 -0.02663 Iteration 1 RMS(Cart)= 0.01305451 RMS(Int)= 0.00003088 Iteration 2 RMS(Cart)= 0.00005971 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31002 0.00001 0.00042 -0.00023 0.00019 3.31021 R2 3.23730 0.00019 0.00018 0.00029 0.00047 3.23777 R3 2.55756 0.00017 0.00018 0.00015 0.00033 2.55790 R4 2.53212 -0.00030 -0.00033 -0.00019 -0.00051 2.53161 R5 2.65374 -0.00001 0.00006 -0.00040 -0.00034 2.65340 R6 1.84639 -0.00008 -0.00003 -0.00001 -0.00004 1.84635 R7 2.55287 0.00009 0.00047 -0.00050 -0.00003 2.55284 R8 2.73808 -0.00009 -0.00026 0.00012 -0.00014 2.73794 R9 2.53791 0.00001 -0.00003 0.00028 0.00024 2.53815 R10 2.45264 -0.00027 -0.00014 -0.00028 -0.00042 2.45222 R11 2.60226 -0.00013 0.00032 -0.00062 -0.00029 2.60197 R12 2.50192 0.00003 -0.00012 0.00023 0.00011 2.50203 R13 2.50027 -0.00014 0.00018 -0.00063 -0.00045 2.49983 R14 2.55726 -0.00017 0.00018 -0.00052 -0.00034 2.55692 R15 2.19790 -0.00023 0.00001 -0.00015 -0.00014 2.19777 R16 2.95185 0.00020 0.00117 -0.00087 0.00030 2.95215 R17 2.92370 -0.00003 0.00031 -0.00030 0.00001 2.92372 R18 2.90117 -0.00024 0.00013 -0.00053 -0.00041 2.90077 R19 2.89346 -0.00011 0.00024 -0.00049 -0.00025 2.89321 R20 2.84470 0.00004 0.00022 -0.00026 -0.00004 2.84465 R21 2.06825 0.00006 -0.00018 0.00044 0.00025 2.06851 R22 2.06561 -0.00001 -0.00006 0.00007 0.00001 2.06563 R23 2.05957 0.00016 0.00001 0.00020 0.00020 2.05977 R24 2.63728 -0.00020 -0.00015 -0.00010 -0.00025 2.63703 R25 2.64016 -0.00016 0.00026 -0.00050 -0.00023 2.63993 R26 2.06157 -0.00008 -0.00006 -0.00008 -0.00013 2.06143 R27 2.06541 0.00009 -0.00002 0.00016 0.00014 2.06555 R28 2.06577 0.00002 -0.00005 0.00010 0.00005 2.06582 R29 2.61770 -0.00004 -0.00013 0.00006 -0.00006 2.61764 R30 2.62955 0.00001 -0.00012 0.00009 -0.00004 2.62952 R31 2.04872 0.00001 -0.00001 0.00007 0.00005 2.04877 R32 2.59574 -0.00002 -0.00018 0.00017 -0.00001 2.59573 R33 2.77835 0.00001 0.00015 -0.00017 -0.00002 2.77832 R34 2.62151 0.00004 0.00019 -0.00013 0.00006 2.62156 R35 2.04732 -0.00002 0.00006 -0.00011 -0.00005 2.04727 R36 2.61996 -0.00002 0.00017 -0.00018 -0.00001 2.61995 R37 2.04870 -0.00002 0.00009 -0.00013 -0.00004 2.04866 R38 2.04299 0.00007 0.00006 0.00005 0.00011 2.04311 R39 2.04204 -0.00003 0.00009 -0.00016 -0.00007 2.04197 R40 2.65162 -0.00017 0.00003 -0.00035 -0.00031 2.65131 R41 2.65085 -0.00016 0.00047 -0.00077 -0.00030 2.65055 R42 2.04336 0.00004 0.00012 -0.00010 0.00002 2.04338 R43 2.61754 -0.00002 -0.00015 0.00014 -0.00001 2.61753 R44 2.05042 0.00008 0.00002 0.00014 0.00017 2.05059 R45 2.61913 0.00005 -0.00023 0.00031 0.00008 2.61920 R46 2.04892 0.00005 -0.00010 0.00022 0.00012 2.04905 R47 2.65099 -0.00012 0.00025 -0.00050 -0.00025 2.65075 R48 2.04993 0.00002 0.00005 -0.00001 0.00004 2.04997 R49 2.64907 -0.00012 0.00012 -0.00033 -0.00020 2.64886 R50 2.05010 0.00002 0.00010 -0.00006 0.00004 2.05014 R51 2.70075 0.00015 -0.00018 0.00047 0.00029 2.70104 A1 1.56185 -0.00006 0.00020 -0.00045 -0.00025 1.56160 A2 1.87198 0.00003 0.00089 -0.00055 0.00034 1.87232 A3 2.09644 -0.00009 -0.00005 0.00012 0.00007 2.09651 A4 1.90997 -0.00013 -0.00011 -0.00030 -0.00041 1.90956 A5 2.27608 0.00022 0.00018 0.00021 0.00038 2.27646 A6 1.95788 0.00018 0.00039 -0.00004 0.00035 1.95823 A7 1.79168 0.00019 0.00108 -0.00079 0.00028 1.79196 A8 1.78975 0.00031 0.00159 -0.00134 0.00025 1.79000 A9 1.87294 0.00003 0.00090 -0.00072 0.00018 1.87312 A10 1.90484 -0.00005 0.00058 -0.00038 0.00020 1.90505 A11 1.93223 0.00005 -0.00024 0.00016 -0.00009 1.93214 A12 1.91824 0.00023 0.00003 0.00083 0.00086 1.91911 A13 1.90811 -0.00017 -0.00061 -0.00042 -0.00103 1.90708 A14 1.92674 -0.00008 -0.00061 0.00050 -0.00011 1.92664 A15 1.94135 -0.00028 -0.00004 -0.00108 -0.00111 1.94024 A16 1.97015 0.00017 0.00066 -0.00033 0.00033 1.97048 A17 1.85480 0.00008 -0.00030 0.00069 0.00039 1.85520 A18 1.91878 0.00006 0.00015 -0.00021 -0.00006 1.91872 A19 1.90230 0.00003 -0.00030 0.00047 0.00017 1.90247 A20 1.87306 -0.00006 -0.00023 0.00058 0.00035 1.87342 A21 1.94696 0.00005 0.00023 0.00016 0.00039 1.94735 A22 1.89281 -0.00004 -0.00038 0.00048 0.00010 1.89291 A23 1.87768 0.00007 0.00025 -0.00008 0.00017 1.87785 A24 1.89396 -0.00007 -0.00002 -0.00065 -0.00067 1.89329 A25 1.94483 -0.00006 -0.00017 -0.00010 -0.00027 1.94456 A26 1.90670 0.00005 0.00008 0.00022 0.00031 1.90701 A27 2.15013 -0.00025 -0.00018 0.00005 -0.00013 2.15000 A28 2.10444 0.00014 0.00018 -0.00021 -0.00003 2.10441 A29 2.02860 0.00011 0.00000 0.00015 0.00015 2.02875 A30 1.92340 -0.00017 -0.00016 -0.00084 -0.00099 1.92241 A31 1.93122 -0.00004 0.00002 -0.00013 -0.00011 1.93111 A32 1.92043 0.00003 -0.00000 0.00025 0.00025 1.92067 A33 1.90009 0.00008 0.00006 0.00016 0.00022 1.90031 A34 1.89655 0.00008 0.00014 0.00024 0.00037 1.89693 A35 1.89144 0.00003 -0.00006 0.00035 0.00029 1.89173 A36 1.98169 -0.00002 -0.00043 0.00045 0.00002 1.98171 A37 2.10890 0.00017 0.00034 0.00008 0.00042 2.10932 A38 2.19226 -0.00015 0.00006 -0.00047 -0.00042 2.19185 A39 2.08324 -0.00017 -0.00016 -0.00007 -0.00023 2.08300 A40 2.04107 0.00019 0.00008 0.00022 0.00030 2.04136 A41 2.15888 -0.00002 0.00008 -0.00015 -0.00006 2.15882 A42 2.13445 -0.00007 -0.00005 -0.00010 -0.00015 2.13431 A43 2.05429 -0.00007 -0.00026 -0.00035 -0.00061 2.05368 A44 2.09441 0.00014 0.00031 0.00044 0.00075 2.09517 A45 2.00000 -0.00007 -0.00008 -0.00012 -0.00020 1.99980 A46 2.07575 -0.00010 0.00032 -0.00077 -0.00046 2.07529 A47 2.20741 0.00018 -0.00023 0.00089 0.00066 2.20808 A48 2.04901 0.00002 0.00002 0.00013 0.00014 2.04915 A49 2.11102 0.00001 0.00003 0.00004 0.00007 2.11109 A50 2.12315 -0.00003 -0.00005 -0.00016 -0.00021 2.12294 A51 2.06739 0.00004 0.00006 0.00017 0.00023 2.06761 A52 2.12172 0.00003 0.00013 0.00005 0.00017 2.12190 A53 2.09407 -0.00007 -0.00019 -0.00021 -0.00040 2.09367 A54 1.92867 -0.00008 -0.00090 0.00105 0.00015 1.92882 A55 2.14397 0.00006 0.00010 -0.00007 0.00003 2.14399 A56 2.21051 0.00003 0.00080 -0.00097 -0.00017 2.21035 A57 1.92332 -0.00003 -0.00007 0.00016 0.00009 1.92341 A58 2.10687 0.00006 0.00027 -0.00007 0.00019 2.10706 A59 2.25298 -0.00003 -0.00020 -0.00008 -0.00028 2.25270 A60 2.06944 0.00002 0.00009 -0.00000 0.00009 2.06953 A61 2.08572 0.00007 0.00001 0.00021 0.00022 2.08594 A62 2.12803 -0.00009 -0.00011 -0.00021 -0.00031 2.12772 A63 2.12629 0.00014 -0.00042 0.00096 0.00054 2.12683 A64 2.08439 -0.00012 0.00022 -0.00068 -0.00046 2.08392 A65 2.07251 -0.00003 0.00020 -0.00028 -0.00007 2.07243 A66 2.00466 -0.00029 -0.00165 0.00139 -0.00027 2.00439 A67 2.12206 0.00017 0.00072 -0.00046 0.00026 2.12232 A68 2.15646 0.00012 0.00093 -0.00093 0.00000 2.15646 A69 2.10979 0.00003 -0.00012 0.00018 0.00006 2.10985 A70 2.10053 -0.00005 0.00002 -0.00025 -0.00023 2.10030 A71 2.07283 0.00002 0.00010 0.00007 0.00017 2.07300 A72 2.10958 -0.00005 -0.00011 -0.00011 -0.00021 2.10936 A73 2.07258 -0.00009 0.00002 -0.00058 -0.00057 2.07202 A74 2.10102 0.00014 0.00009 0.00069 0.00078 2.10180 A75 2.09165 0.00010 -0.00008 0.00040 0.00032 2.09197 A76 2.09997 0.00004 -0.00005 0.00038 0.00033 2.10030 A77 2.09156 -0.00014 0.00013 -0.00078 -0.00065 2.09091 A78 2.09177 0.00014 -0.00013 0.00067 0.00054 2.09231 A79 2.10017 -0.00001 0.00004 0.00005 0.00009 2.10025 A80 2.09125 -0.00013 0.00009 -0.00072 -0.00063 2.09062 A81 2.09106 -0.00018 0.00024 -0.00087 -0.00063 2.09043 A82 2.09480 0.00006 -0.00015 0.00036 0.00021 2.09501 A83 2.09732 0.00012 -0.00009 0.00051 0.00042 2.09774 A84 3.14068 0.00000 0.00005 -0.00005 -0.00001 3.14067 A85 3.14113 -0.00000 0.00003 -0.00012 -0.00010 3.14103 D1 0.00663 -0.00000 0.00000 -0.00024 -0.00024 0.00639 D2 3.12199 0.00001 -0.00118 0.00205 0.00087 3.12286 D3 -0.00509 0.00002 0.00039 0.00008 0.00047 -0.00462 D4 3.13097 0.00001 0.00036 -0.00008 0.00028 3.13125 D5 -2.78543 -0.00023 -0.00007 -0.00136 -0.00143 -2.78686 D6 -0.70747 0.00003 0.00080 -0.00099 -0.00019 -0.70766 D7 1.41668 -0.00007 0.00027 -0.00051 -0.00024 1.41643 D8 3.10777 -0.00002 -0.00044 -0.00010 -0.00054 3.10723 D9 0.00213 -0.00008 -0.00096 -0.00075 -0.00171 0.00042 D10 -0.99337 -0.00001 -0.00317 0.00198 -0.00120 -0.99457 D11 1.09148 -0.00009 -0.00330 0.00158 -0.00173 1.08976 D12 -3.13135 -0.00001 -0.00328 0.00206 -0.00122 -3.13256 D13 2.10368 0.00005 -0.00253 0.00278 0.00024 2.10393 D14 -2.09465 -0.00003 -0.00266 0.00237 -0.00029 -2.09493 D15 -0.03429 0.00004 -0.00264 0.00286 0.00022 -0.03407 D16 -0.00745 0.00009 0.00097 0.00078 0.00176 -0.00569 D17 -3.14025 0.00001 0.00051 -0.00029 0.00022 -3.14004 D18 -3.10819 0.00003 0.00039 0.00004 0.00043 -3.10776 D19 0.04219 -0.00004 -0.00008 -0.00103 -0.00111 0.04108 D20 -0.00616 -0.00002 -0.00040 0.00033 -0.00007 -0.00623 D21 -3.12005 -0.00003 0.00085 -0.00210 -0.00126 -3.12131 D22 0.00214 0.00003 0.00073 -0.00027 0.00046 0.00259 D23 -3.13343 0.00001 0.00009 -0.00007 0.00003 -3.13340 D24 0.00384 0.00005 0.00067 0.00051 0.00118 0.00502 D25 3.14085 0.00002 0.00038 -0.00013 0.00025 3.14110 D26 0.00906 -0.00005 -0.00051 -0.00044 -0.00095 0.00811 D27 3.14145 0.00003 -0.00003 0.00069 0.00066 -3.14107 D28 -0.00813 -0.00000 -0.00012 -0.00006 -0.00018 -0.00831 D29 3.13814 0.00003 0.00018 0.00060 0.00078 3.13892 D30 -0.90022 -0.00005 -0.00893 -0.00051 -0.00944 -0.90966 D31 1.26623 -0.00005 -0.00826 -0.00187 -0.01013 1.25609 D32 -2.96841 0.00002 -0.00836 -0.00091 -0.00927 -2.97769 D33 -2.96953 -0.00013 -0.01016 -0.00010 -0.01026 -2.97979 D34 -0.80309 -0.00013 -0.00949 -0.00146 -0.01095 -0.81404 D35 1.24546 -0.00006 -0.00960 -0.00050 -0.01010 1.23536 D36 1.19629 -0.00006 -0.00904 -0.00098 -0.01002 1.18627 D37 -2.92046 -0.00006 -0.00837 -0.00234 -0.01071 -2.93117 D38 -0.87191 0.00001 -0.00848 -0.00138 -0.00985 -0.88176 D39 1.16922 -0.00018 -0.00664 0.00029 -0.00635 1.16287 D40 -0.91495 -0.00012 -0.00629 0.00002 -0.00627 -0.92123 D41 -3.01500 -0.00010 -0.00628 0.00023 -0.00605 -3.02105 D42 -3.06441 -0.00004 -0.00520 -0.00032 -0.00552 -3.06993 D43 1.13460 0.00002 -0.00485 -0.00059 -0.00544 1.12916 D44 -0.96544 0.00004 -0.00484 -0.00038 -0.00522 -0.97066 D45 -0.95825 -0.00016 -0.00633 0.00002 -0.00631 -0.96455 D46 -3.04242 -0.00010 -0.00598 -0.00025 -0.00623 -3.04865 D47 1.14072 -0.00008 -0.00597 -0.00004 -0.00601 1.13471 D48 -3.09403 0.00010 0.00598 -0.00087 0.00511 -3.08892 D49 0.05412 0.00009 0.00477 0.00113 0.00590 0.06002 D50 1.12941 0.00014 0.00540 0.00018 0.00558 1.13499 D51 -2.00563 0.00013 0.00419 0.00218 0.00637 -1.99926 D52 -0.98280 0.00002 0.00614 -0.00090 0.00524 -0.97757 D53 2.16534 0.00001 0.00493 0.00110 0.00603 2.17137 D54 1.12395 0.00003 0.00158 -0.00055 0.00103 1.12498 D55 -0.97845 0.00007 0.00159 -0.00012 0.00147 -0.97698 D56 -3.06814 0.00004 0.00165 -0.00063 0.00102 -3.06712 D57 -1.07131 -0.00003 0.00064 0.00081 0.00146 -1.06986 D58 3.10947 0.00000 0.00066 0.00124 0.00190 3.11137 D59 1.01978 -0.00002 0.00071 0.00073 0.00145 1.02123 D60 -3.11983 -0.00002 0.00101 -0.00005 0.00096 -3.11887 D61 1.06095 0.00002 0.00102 0.00038 0.00140 1.06235 D62 -1.02874 -0.00001 0.00108 -0.00013 0.00096 -1.02778 D63 1.93793 0.00012 0.00152 -0.00026 0.00126 1.93919 D64 -1.23324 0.00014 0.00017 0.00234 0.00251 -1.23073 D65 -2.16648 -0.00007 0.00207 -0.00207 -0.00000 -2.16648 D66 0.94554 -0.00005 0.00072 0.00053 0.00125 0.94679 D67 -0.09984 -0.00003 0.00166 -0.00129 0.00037 -0.09947 D68 3.01218 -0.00001 0.00031 0.00131 0.00163 3.01381 D69 0.00051 0.00006 0.00066 0.00012 0.00078 0.00129 D70 -3.14009 -0.00000 -0.00041 0.00087 0.00046 -3.13963 D71 3.13581 0.00007 0.00182 -0.00180 0.00002 3.13583 D72 -0.00479 0.00001 0.00075 -0.00105 -0.00030 -0.00509 D73 3.13971 -0.00001 0.00019 -0.00081 -0.00062 3.13909 D74 0.00680 0.00001 0.00018 -0.00069 -0.00050 0.00629 D75 0.00423 -0.00002 -0.00094 0.00106 0.00012 0.00435 D76 -3.12868 -0.00000 -0.00095 0.00118 0.00023 -3.12845 D77 -3.13875 -0.00005 -0.00113 0.00104 -0.00009 -3.13884 D78 0.00305 -0.00004 -0.00085 0.00076 -0.00010 0.00295 D79 0.00188 0.00001 -0.00008 0.00031 0.00023 0.00210 D80 -3.13951 0.00002 0.00019 0.00003 0.00022 -3.13929 D81 -0.00088 0.00002 0.00047 -0.00035 0.00012 -0.00076 D82 -3.14119 0.00001 0.00023 -0.00035 -0.00012 -3.14131 D83 3.13184 -0.00000 0.00047 -0.00048 -0.00000 3.13184 D84 -0.00847 -0.00001 0.00023 -0.00048 -0.00025 -0.00871 D85 0.00289 -0.00003 -0.00071 0.00008 -0.00063 0.00226 D86 -3.13258 -0.00002 -0.00068 0.00027 -0.00042 -3.13300 D87 3.13793 -0.00000 -0.00001 -0.00015 -0.00016 3.13776 D88 0.00245 0.00000 0.00001 0.00004 0.00005 0.00250 D89 -3.03146 -0.00000 0.00131 -0.00135 -0.00004 -3.03150 D90 0.11058 0.00000 0.00144 -0.00138 0.00006 0.11065 D91 0.11695 -0.00003 0.00059 -0.00111 -0.00052 0.11642 D92 -3.02419 -0.00003 0.00072 -0.00114 -0.00042 -3.02461 D93 3.14133 0.00001 0.00022 -0.00013 0.00009 3.14142 D94 0.00184 -0.00001 -0.00044 0.00048 0.00003 0.00187 D95 -0.00047 -0.00000 -0.00006 0.00016 0.00009 -0.00037 D96 -3.13996 -0.00002 -0.00072 0.00076 0.00004 -3.13992 D97 3.14140 -0.00002 -0.00041 0.00015 -0.00025 3.14115 D98 -0.00231 -0.00000 0.00025 -0.00046 -0.00020 -0.00251 D99 -0.00146 -0.00001 -0.00017 0.00015 -0.00001 -0.00147 D100 3.13802 0.00001 0.00050 -0.00046 0.00004 3.13806 D101 -3.13573 0.00000 0.00014 0.00001 0.00015 -3.13558 D102 0.01450 0.00001 0.00014 0.00016 0.00030 0.01480 D103 0.00542 0.00000 0.00001 0.00004 0.00004 0.00546 D104 -3.12754 0.00000 0.00000 0.00019 0.00019 -3.12735 D105 3.13676 -0.00000 -0.00011 -0.00009 -0.00020 3.13656 D106 -0.00286 -0.00001 -0.00013 -0.00011 -0.00024 -0.00310 D107 -0.00439 -0.00000 0.00002 -0.00012 -0.00010 -0.00449 D108 3.13917 -0.00000 0.00001 -0.00014 -0.00014 3.13903 D109 -0.00276 0.00000 -0.00002 0.00006 0.00005 -0.00272 D110 -3.14017 0.00000 -0.00004 0.00010 0.00005 -3.14012 D111 3.13033 -0.00000 -0.00001 -0.00009 -0.00010 3.13023 D112 -0.00708 -0.00000 -0.00004 -0.00005 -0.00009 -0.00717 D113 0.00073 0.00000 -0.00004 0.00011 0.00007 0.00079 D114 -3.13961 0.00000 0.00004 -0.00003 0.00001 -3.13960 D115 3.14032 0.00000 -0.00003 0.00013 0.00010 3.14042 D116 -0.00001 0.00000 0.00006 -0.00002 0.00004 0.00003 D117 -0.00099 -0.00000 -0.00000 -0.00008 -0.00008 -0.00108 D118 -3.14082 -0.00000 -0.00010 0.00005 -0.00006 -3.14087 D119 3.13643 -0.00000 0.00002 -0.00011 -0.00009 3.13634 D120 -0.00339 -0.00000 -0.00008 0.00001 -0.00006 -0.00345 D121 0.00200 0.00000 0.00003 -0.00001 0.00003 0.00203 D122 -3.14136 0.00000 0.00013 -0.00013 0.00000 -3.14136 D123 -3.14084 0.00000 -0.00005 0.00013 0.00008 -3.14076 D124 -0.00102 0.00000 0.00005 0.00001 0.00006 -0.00096 Item Value Threshold Converged? Maximum Force 0.000309 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.053970 0.000006 NO RMS Displacement 0.013064 0.000004 NO Predicted change in Energy=-9.068115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745085 -1.729929 2.575434 2 9 0 -3.570642 -1.088199 1.753732 3 9 0 -7.012881 -1.105161 -1.415494 4 8 0 -0.868520 0.257480 -1.271350 5 7 0 -2.105503 2.041269 0.703297 6 7 0 1.543203 -1.027946 0.243371 7 7 0 -1.791375 2.735164 -0.412397 8 7 0 -3.465620 3.758605 0.700531 9 7 0 8.628721 0.991546 -1.663180 10 6 0 -1.554947 -0.221564 -0.144014 11 6 0 -0.890599 -1.575130 0.264652 12 6 0 -1.417514 0.802920 1.007187 13 6 0 -3.035122 -0.462386 -0.471695 14 6 0 -0.806112 -2.531727 -0.927742 15 6 0 0.472805 -1.397027 0.877362 16 6 0 -3.969189 -0.880670 0.476910 17 6 0 -3.515069 -0.274923 -1.770188 18 6 0 2.645063 -0.978685 1.067588 19 6 0 -5.306444 -1.103252 0.192352 20 6 0 -4.848537 -0.485600 -2.107378 21 6 0 -3.105577 2.663270 1.349024 22 6 0 2.398012 -1.326820 2.373170 23 6 0 -5.724289 -0.896596 -1.114253 24 6 0 3.937960 -0.566620 0.501741 25 6 0 -2.637427 3.752696 -0.369443 26 6 0 5.123949 -0.618750 1.249506 27 6 0 3.994978 -0.106711 -0.822098 28 6 0 6.330143 -0.218789 0.698392 29 6 0 5.196645 0.294923 -1.384011 30 6 0 6.374269 0.242570 -0.625545 31 6 0 7.617071 0.655387 -1.198262 32 1 0 -1.537176 -2.015855 1.030068 33 1 0 -0.356394 1.022745 1.150469 34 1 0 -1.833097 0.414775 1.937079 35 1 0 -0.146718 -2.120522 -1.693310 36 1 0 -1.795659 -2.693439 -1.362933 37 1 0 -0.408975 -3.497939 -0.605604 38 1 0 -1.043950 1.216739 -1.331940 39 1 0 -2.806304 0.037939 -2.528594 40 1 0 -5.994323 -1.425928 0.964617 41 1 0 -5.208579 -0.336832 -3.119070 42 1 0 -3.526851 2.292638 2.273187 43 1 0 3.081277 -1.362288 3.209536 44 1 0 -2.647347 4.514106 -1.137161 45 1 0 5.111857 -0.982696 2.271705 46 1 0 3.078556 -0.068854 -1.400425 47 1 0 7.242046 -0.264102 1.284197 48 1 0 5.230699 0.650983 -2.408238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439878 0.000000 3 F 8.746650 4.679027 0.000000 4 O 4.620743 4.273574 6.295295 0.000000 5 N 5.084553 3.611594 6.202552 2.934495 0.000000 6 N 2.562868 5.332564 8.715754 3.124598 4.790059 7 N 5.941197 4.740887 6.558843 2.779996 1.350904 8 N 7.167238 4.961026 6.380975 4.784466 2.190701 9 N 9.355426 12.838422 15.783449 9.533623 11.041997 10 C 3.867908 2.900952 5.673310 1.404120 2.478196 11 C 2.835338 3.104366 6.366011 2.391286 3.840148 12 C 3.681245 2.961355 6.388919 2.406373 1.448856 13 C 5.018130 2.372962 4.138416 2.419053 2.917719 14 C 3.914248 4.112992 6.387251 2.810985 5.026032 15 C 1.751687 4.148839 7.834403 3.025478 4.301145 16 C 5.229668 1.353581 3.591051 3.737104 3.473083 17 C 6.257027 3.616977 3.612450 2.745271 3.670116 18 C 2.539268 6.254420 9.972842 4.398182 5.640984 19 C 6.533973 2.334768 2.344589 4.867154 4.516094 20 C 7.400384 4.111485 2.355195 4.134204 4.670032 21 C 5.969244 3.801788 6.091852 4.202215 1.343130 22 C 1.713351 6.005453 10.147315 5.144198 5.866357 23 C 7.494067 3.591691 1.339670 4.993502 5.003015 24 C 3.980947 7.630113 11.130442 5.188955 6.585222 25 C 7.083281 5.367777 6.620997 4.019826 2.088708 26 C 4.708211 8.721843 12.435492 6.559892 7.722630 27 C 4.973918 8.052131 11.068965 4.897762 6.645036 28 C 6.082738 9.994757 13.538481 7.478467 8.733155 29 C 6.292346 9.414020 12.289579 6.066327 7.792813 30 C 6.769397 10.311797 13.477989 7.271540 8.769702 31 C 8.194798 11.701251 14.737104 8.495230 10.003251 32 H 2.771034 2.349301 6.065763 3.303283 4.109747 33 H 3.289528 3.892480 7.444526 2.590967 2.072856 34 H 3.413836 2.304693 6.354535 3.353978 2.059588 35 H 4.378362 4.966996 6.946390 2.520703 5.186624 36 H 4.784816 3.929498 5.453879 3.094495 5.175207 37 H 3.817947 4.622711 7.070566 3.841559 5.939213 38 H 5.210669 4.606331 6.405181 0.977049 2.439044 39 H 6.464428 4.493408 4.498996 2.320316 3.866468 40 H 6.935904 2.571185 2.608693 5.840142 5.216575 41 H 8.355490 5.195343 2.597693 4.754301 5.467626 42 H 5.875528 3.420791 6.107684 4.875687 2.132597 43 H 2.448477 6.814875 11.106262 6.188933 6.690898 44 H 8.017476 6.371464 7.121202 4.615311 3.129825 45 H 4.440642 8.698575 12.673583 7.060892 7.980886 46 H 4.900175 7.429644 10.144519 3.962647 5.979359 47 H 6.784279 10.854207 14.532676 8.519633 9.645146 48 H 7.115228 9.889912 12.408660 6.216738 8.089153 6 7 8 9 10 6 N 0.000000 7 N 5.070546 0.000000 8 N 6.943225 2.255911 0.000000 9 N 7.610377 10.638753 12.629997 0.000000 10 C 3.224726 2.978282 4.495072 10.367574 0.000000 11 C 2.494646 4.455157 5.938809 10.045985 1.562212 12 C 3.563893 2.426634 3.608995 10.396792 1.547164 13 C 4.668216 3.431435 4.401842 11.814347 1.535020 14 C 3.025251 5.382979 7.020864 10.098039 2.551831 15 C 1.297659 4.885181 6.490224 8.870096 2.556698 16 C 5.519302 4.313699 4.671880 12.914817 2.578474 17 C 5.496142 3.724962 4.730354 12.210120 2.547424 18 C 1.376901 5.972019 7.740614 6.866081 4.436361 19 C 6.850251 5.239739 5.223461 14.213374 3.868365 20 C 6.831874 4.753159 5.273527 13.565241 3.843468 21 C 6.038104 2.198840 1.322851 12.229545 3.599428 22 C 2.314318 6.466070 7.939865 7.777447 4.814945 23 C 7.394379 5.399083 5.483241 14.487073 4.333641 24 C 2.452435 6.675531 8.576718 5.396110 5.541488 25 C 6.380262 1.324017 1.353064 11.671495 4.125206 26 C 3.741856 7.863356 9.656257 4.833241 6.834275 27 C 2.827560 6.459565 8.539296 4.835821 5.592375 28 C 4.876123 8.713136 10.572447 3.510754 7.929963 29 C 4.212599 7.465335 9.559144 3.513170 6.883919 30 C 5.070348 8.540270 10.533014 2.592336 7.957372 31 C 6.465585 9.667570 11.664536 1.163008 9.273964 32 H 3.329203 4.971670 6.096875 10.938168 2.144356 33 H 2.938814 2.726554 4.165892 9.415407 2.158823 34 H 4.043451 3.302420 3.921145 11.078997 2.193910 35 H 2.792900 5.284252 7.163080 9.310972 2.826565 36 H 4.062275 5.511194 6.976785 11.060604 2.766563 37 H 3.260771 6.387483 7.981636 10.146619 3.501565 38 H 3.770090 1.926089 4.056662 9.680960 1.934167 39 H 5.266698 3.575387 4.970443 11.507306 2.705450 40 H 7.582406 6.072530 5.774380 15.052671 4.731555 41 H 7.574312 5.332965 5.865140 13.976948 4.713096 42 H 6.391547 3.228013 2.150827 12.843120 4.006553 43 H 3.357915 7.324633 8.682195 7.749712 5.834563 44 H 7.083849 2.102999 2.148828 11.825178 4.960468 45 H 4.105055 8.287430 9.925806 5.634651 7.131711 46 H 2.445246 5.705695 7.867001 5.656661 4.803254 47 H 5.843251 9.668336 11.453250 3.490924 8.912277 48 H 4.842257 7.591885 9.744112 3.495375 7.206459 11 12 13 14 15 11 C 0.000000 12 C 2.546394 0.000000 13 C 2.525744 2.530760 0.000000 14 C 1.531019 3.903542 3.075490 0.000000 15 C 1.505326 2.903435 3.872862 2.486277 0.000000 16 C 3.163075 3.102695 1.395455 3.834592 4.489799 17 C 3.566364 3.643528 1.396988 3.625097 4.916481 18 C 3.674420 4.436474 5.907661 4.278305 2.220338 19 C 4.441574 4.406952 2.451647 4.852643 5.827114 20 C 4.741189 4.809648 2.442227 4.681813 6.168959 21 C 4.903674 2.535214 3.617970 6.120392 5.432614 22 C 3.914392 4.578203 6.193500 4.755442 2.439014 23 C 5.072114 5.092855 2.798757 5.186223 6.528472 24 C 4.938450 5.550876 7.041471 5.330224 3.583011 25 C 5.642625 3.476273 4.235037 6.569581 6.143917 26 C 6.169229 6.698553 8.340109 6.600418 4.730470 27 C 5.215950 5.785221 7.047807 5.379807 4.118104 28 C 7.359817 7.820834 9.441220 7.675945 5.977348 29 C 6.577973 7.051453 8.316719 6.650656 5.503741 30 C 7.541538 7.980708 9.437016 7.703631 6.306686 31 C 8.916040 9.301049 10.735294 9.010044 7.717588 32 H 1.094606 2.821407 2.629144 2.152580 2.108623 33 H 2.796247 1.093082 3.465921 4.141917 2.572442 34 H 2.764966 1.089984 2.831337 4.236009 3.118143 35 H 2.164354 4.177813 3.547483 1.090864 2.741462 36 H 2.172275 4.240871 2.703362 1.093044 3.441735 37 H 2.164834 4.702727 4.016113 1.093187 2.718558 38 H 3.219806 2.404644 2.743036 3.777690 3.743440 39 H 3.751551 3.875007 2.129206 3.628592 4.940873 40 H 5.153660 5.090850 3.427576 5.632171 6.467781 41 H 5.623869 5.718147 3.427575 5.385276 7.026636 42 H 5.093492 2.875989 3.919991 6.397098 5.617757 43 H 4.949085 5.456885 7.195250 5.796245 3.499195 44 H 6.490765 4.459105 5.035741 7.285449 6.981057 45 H 6.356785 6.886227 8.612214 6.903500 4.861755 46 H 4.560213 5.174093 6.196327 4.623831 3.707061 47 H 8.300493 8.729448 10.427975 8.649141 6.875439 48 H 7.040612 7.475758 8.562335 6.983166 6.134091 16 17 18 19 20 16 C 0.000000 17 C 2.371204 0.000000 18 C 6.641298 6.818759 0.000000 19 C 1.385196 2.783293 8.000501 0.000000 20 C 2.758238 1.391481 8.153379 2.424857 0.000000 21 C 3.750456 4.304666 6.812702 4.513136 4.989991 22 C 6.658535 7.296467 1.373600 8.010280 8.561275 23 C 2.369057 2.386919 8.649464 1.387270 1.386418 24 C 7.913422 7.797076 1.470225 9.265134 9.166057 25 C 4.894690 4.353626 7.235726 5.569516 5.086510 26 C 9.129658 9.158024 2.511478 10.495019 10.523159 27 C 8.106441 7.571524 2.480629 9.409498 8.944454 28 C 10.322954 10.150135 3.780683 11.681118 11.528505 29 C 9.426428 8.738868 3.760716 10.712361 10.101394 30 C 10.462514 9.968802 4.273774 11.786401 11.343608 31 C 11.807078 11.185576 5.703081 13.116549 12.550687 32 H 2.740313 3.845041 4.309090 3.967618 4.811482 33 H 4.138714 4.493485 3.608509 5.471823 5.750480 34 H 2.893641 4.128988 4.769871 4.172843 5.124567 35 H 4.567097 3.841605 4.089058 5.586889 4.995150 36 H 3.375705 2.995237 5.344888 4.156106 3.840418 37 H 4.549402 4.625139 4.298064 5.509670 5.571286 38 H 4.028410 2.919511 4.917971 5.086717 4.239593 39 H 3.351000 1.084163 6.609346 3.867372 2.149938 40 H 2.153214 3.866610 8.651567 1.083370 3.410893 41 H 3.842255 2.165939 8.922991 3.400367 1.084105 42 H 3.673167 4.789717 7.088550 4.362212 5.353018 43 H 7.576825 8.336174 2.219319 8.917643 9.587498 44 H 5.784125 4.908000 7.939854 6.355558 5.548299 45 H 9.257272 9.553099 2.744993 10.624464 10.891874 46 H 7.338538 6.607199 2.665858 8.597392 7.969459 47 H 11.257160 11.182348 4.657231 12.623823 12.559221 48 H 9.762581 8.817759 4.628466 10.994171 10.147578 21 22 23 24 25 21 C 0.000000 22 C 6.874532 0.000000 23 C 5.059450 8.849801 0.000000 24 C 7.794966 2.539998 9.802009 0.000000 25 C 2.087856 7.660226 5.630220 7.915249 0.000000 26 C 8.860398 3.032279 11.106252 1.403011 9.053701 27 C 7.924925 3.774745 9.755687 1.402611 7.686918 28 C 9.887487 4.415232 12.208785 2.425324 9.865611 29 C 9.055685 4.957702 10.989053 2.425409 8.623121 30 C 9.981292 5.221676 12.161893 2.803777 9.674567 31 C 11.202475 6.627432 13.431590 4.233105 10.744068 32 H 4.945283 4.214783 4.835573 5.688280 6.037000 33 H 3.207608 3.821284 6.134096 4.624760 3.868575 34 H 2.649668 4.596261 5.115828 6.027307 4.136267 35 H 6.394944 4.862291 5.739564 4.890548 6.515439 36 H 6.145317 5.780397 4.327195 6.393337 6.576340 37 H 7.003766 4.633144 5.939552 5.358608 7.589038 38 H 3.678359 5.660798 5.139956 5.600195 3.145894 39 H 4.692318 7.278376 3.374664 7.418458 4.299986 40 H 5.021370 8.510295 2.162131 9.980125 6.314001 41 H 5.778157 9.434246 2.144431 9.839830 5.558373 42 H 1.081165 6.943664 5.145357 8.187599 3.147434 43 H 7.612082 1.080564 9.820897 2.949431 8.466152 44 H 3.133159 8.479062 6.224451 8.477385 1.081311 45 H 9.037180 2.737457 11.353157 2.164238 9.457854 46 H 7.298457 4.035547 8.846306 2.145829 6.952671 47 H 10.753930 5.077391 13.201457 3.408920 10.792274 48 H 9.362682 5.898956 11.139173 3.409064 8.699696 26 27 28 29 30 26 C 0.000000 27 C 2.414188 0.000000 28 C 1.385136 2.788807 0.000000 29 C 2.788458 1.386023 2.425927 0.000000 30 C 2.412673 2.412811 1.402714 1.401717 0.000000 31 C 3.718959 3.720464 2.453093 2.454160 1.429328 32 H 6.809599 6.138410 8.076767 7.517434 8.392408 33 H 5.721755 4.909290 6.815832 6.147321 7.004622 34 H 7.066925 6.469270 8.280957 7.775685 8.599858 35 H 6.220564 4.687013 7.161463 5.872101 7.017664 36 H 7.681806 6.365150 8.740802 7.604148 8.712728 37 H 6.507258 5.562562 7.607164 6.812833 7.746238 38 H 6.933676 5.234716 7.782046 6.308524 7.515183 39 H 8.808757 7.013593 9.692988 8.088467 9.377974 40 H 11.151173 10.233221 12.386304 11.563526 12.581517 41 H 11.221634 9.488650 12.154384 10.567792 11.862367 42 H 9.184794 8.480304 10.293083 9.667747 10.518441 43 H 2.926957 4.320347 4.262460 5.321824 5.303510 44 H 9.614335 8.097635 10.313335 8.910143 9.994865 45 H 1.085124 3.403878 2.131453 3.873469 3.389546 46 H 3.392367 1.084308 3.873026 2.149163 3.399875 47 H 2.147863 3.873590 1.084798 3.408153 2.157977 48 H 3.873333 2.148709 3.408288 1.084887 2.156977 31 32 33 34 35 31 C 0.000000 32 H 9.792918 0.000000 33 H 8.320315 3.262182 0.000000 34 H 9.959615 2.611168 1.780178 0.000000 35 H 8.259974 3.059595 4.243957 4.738284 0.000000 36 H 9.992059 2.500477 4.711549 4.533484 1.776623 37 H 9.056422 2.478878 4.850066 4.878801 1.774588 38 H 8.680223 4.033859 2.583161 3.457222 3.474611 39 H 10.526052 4.300329 4.528510 4.585998 3.525627 40 H 13.938435 4.496493 6.149535 4.652920 6.460768 41 H 13.006587 5.789098 6.604627 6.125637 5.553087 42 H 11.786371 4.905839 3.595124 2.551105 6.828936 43 H 6.638760 5.148528 4.663231 5.378492 5.918849 44 H 10.965935 6.969200 4.761441 5.188301 7.112013 45 H 4.582586 6.842421 5.931335 7.092058 6.683458 46 H 4.600382 5.568042 4.415601 5.957950 3.833734 47 H 2.673706 8.955890 7.707798 9.123889 8.179589 48 H 2.675600 8.046000 6.634622 8.296674 6.091714 36 37 38 39 40 36 H 0.000000 37 H 1.773038 0.000000 38 H 3.981899 4.812375 0.000000 39 H 3.136972 4.684817 2.434634 0.000000 40 H 4.965164 6.160758 6.063337 4.950646 0.000000 41 H 4.503957 6.272664 4.790778 2.502007 4.298840 42 H 6.409317 7.179093 4.507693 5.353499 4.650645 43 H 6.816447 5.594475 6.655365 8.339687 9.349344 44 H 7.261201 8.335810 3.671709 4.690141 7.134684 45 H 7.990683 6.714532 7.464431 9.315677 11.191611 46 H 5.536048 4.955122 4.318854 5.992975 9.473764 47 H 9.725692 8.518636 8.814465 10.751648 13.291103 48 H 7.851594 7.229728 6.391378 8.061248 11.903396 41 42 43 44 45 41 H 0.000000 42 H 6.230470 0.000000 43 H 10.479720 7.609375 0.000000 44 H 5.832621 4.164003 9.286707 0.000000 45 H 11.661432 9.238781 2.268672 10.101507 0.000000 46 H 8.467713 7.918552 4.787977 7.338856 4.295807 47 H 13.206517 11.112342 4.714334 11.246970 2.455455 48 H 10.509975 10.065061 6.342922 8.865831 4.958316 46 47 48 46 H 0.000000 47 H 4.957818 0.000000 48 H 2.483057 4.303135 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740727 0.0626969 0.0596347 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.7016578878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000999 0.000290 -0.001531 Rot= 1.000000 -0.000049 0.000002 -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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3518 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101305 A.U. after 9 cycles NFock= 9 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 -0.000035192 -0.000002822 -0.000022053 2 9 0.000036770 -0.000003124 0.000042693 3 9 0.000101782 0.000024645 0.000032123 4 8 0.000001957 0.000036431 0.000036439 5 7 0.000005721 -0.000130246 0.000061289 6 7 -0.000064513 -0.000072241 0.000105118 7 7 -0.000160947 0.000073161 0.000025711 8 7 0.000223441 -0.000198979 -0.000061177 9 7 -0.000054533 -0.000020409 0.000024849 10 6 0.000035056 0.000051440 -0.000046702 11 6 0.000010152 -0.000044205 -0.000020920 12 6 0.000008896 0.000049141 0.000045724 13 6 -0.000027745 0.000000015 0.000004365 14 6 -0.000009513 -0.000066522 -0.000055857 15 6 0.000009769 0.000060948 -0.000023623 16 6 -0.000036458 -0.000005804 -0.000031807 17 6 -0.000035136 0.000014255 -0.000028181 18 6 -0.000014085 0.000026441 0.000029579 19 6 0.000066786 0.000016141 0.000028124 20 6 0.000030231 -0.000010546 0.000036954 21 6 -0.000062272 -0.000018723 0.000139008 22 6 0.000060040 0.000004857 -0.000005439 23 6 -0.000146652 -0.000028905 -0.000083128 24 6 0.000060562 -0.000023270 0.000034552 25 6 0.000002750 0.000238651 -0.000177697 26 6 0.000024327 0.000032819 -0.000045362 27 6 0.000013404 0.000030503 -0.000099563 28 6 -0.000095829 -0.000030340 0.000029351 29 6 -0.000023729 -0.000034904 0.000091490 30 6 0.000020741 0.000018300 -0.000053729 31 6 0.000067575 0.000030526 -0.000027100 32 1 -0.000008461 -0.000008675 0.000029146 33 1 0.000009593 -0.000008673 -0.000003736 34 1 -0.000027312 -0.000020157 -0.000001802 35 1 -0.000000956 0.000020570 0.000028221 36 1 0.000009974 -0.000008640 -0.000002177 37 1 -0.000003051 -0.000001949 -0.000008258 38 1 -0.000011596 0.000017456 -0.000059440 39 1 0.000027709 0.000012320 0.000024401 40 1 -0.000007625 -0.000001898 -0.000004977 41 1 -0.000014991 -0.000001074 -0.000000820 42 1 -0.000019198 -0.000025004 0.000020020 43 1 0.000024308 -0.000007944 -0.000008634 44 1 0.000000782 0.000016719 -0.000022492 45 1 -0.000007590 -0.000007754 0.000025797 46 1 -0.000013303 -0.000005958 0.000020430 47 1 0.000019129 0.000003745 -0.000002067 48 1 0.000009233 0.000009680 -0.000018646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238651 RMS 0.000055350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240259 RMS 0.000035893 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= -8.91D-06 DEPred=-9.07D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 4.4410D-01 1.1624D-01 Trust test= 9.82D-01 RLast= 3.87D-02 DXMaxT set to 2.64D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00347 0.00409 0.00690 0.00711 0.00840 Eigenvalues --- 0.00972 0.01150 0.01260 0.01477 0.01672 Eigenvalues --- 0.01693 0.01693 0.01700 0.01784 0.01800 Eigenvalues --- 0.01968 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02160 0.02170 0.02171 0.02173 0.02183 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02350 0.02444 0.02492 Eigenvalues --- 0.02545 0.02563 0.02863 0.03846 0.04778 Eigenvalues --- 0.04883 0.05191 0.05523 0.05604 0.05679 Eigenvalues --- 0.05837 0.06614 0.07502 0.09256 0.12805 Eigenvalues --- 0.14009 0.15951 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16028 0.16218 0.16883 Eigenvalues --- 0.17363 0.18902 0.19139 0.21805 0.22208 Eigenvalues --- 0.22489 0.22878 0.23286 0.23634 0.23755 Eigenvalues --- 0.24230 0.24516 0.24585 0.24829 0.24978 Eigenvalues --- 0.24999 0.25000 0.25000 0.25106 0.25504 Eigenvalues --- 0.26118 0.27402 0.28781 0.29141 0.29220 Eigenvalues --- 0.30036 0.31349 0.32381 0.33120 0.34338 Eigenvalues --- 0.34442 0.34455 0.34512 0.34756 0.34965 Eigenvalues --- 0.35306 0.35388 0.35402 0.35462 0.35489 Eigenvalues --- 0.35506 0.35601 0.35749 0.35824 0.35902 Eigenvalues --- 0.35998 0.39419 0.41005 0.41568 0.42264 Eigenvalues --- 0.42802 0.42920 0.44390 0.45250 0.45859 Eigenvalues --- 0.46520 0.46605 0.47212 0.47374 0.47499 Eigenvalues --- 0.47690 0.48005 0.48218 0.49127 0.51760 Eigenvalues --- 0.52708 0.53206 0.55103 0.56395 0.59940 Eigenvalues --- 0.61936 0.64649 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.85467299D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91508 0.13496 0.02328 -0.06863 -0.00675 RFO-DIIS coefs: 0.00206 Iteration 1 RMS(Cart)= 0.00313053 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000317 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 3.31021 0.00001 -0.00007 0.00012 0.00005 3.31026 R2 3.23777 0.00007 -0.00007 0.00035 0.00029 3.23805 R3 2.55790 0.00005 -0.00005 0.00021 0.00016 2.55806 R4 2.53161 -0.00011 0.00009 -0.00036 -0.00028 2.53133 R5 2.65340 0.00003 0.00001 -0.00005 -0.00004 2.65337 R6 1.84635 0.00002 -0.00000 0.00003 0.00003 1.84638 R7 2.55284 0.00016 -0.00008 0.00029 0.00021 2.55305 R8 2.73794 -0.00003 0.00003 -0.00012 -0.00009 2.73785 R9 2.53815 -0.00003 -0.00001 0.00003 0.00002 2.53817 R10 2.45222 -0.00010 0.00006 -0.00028 -0.00023 2.45199 R11 2.60197 0.00000 -0.00002 -0.00006 -0.00009 2.60188 R12 2.50203 -0.00003 0.00001 -0.00001 -0.00000 2.50203 R13 2.49983 0.00002 0.00000 -0.00010 -0.00010 2.49972 R14 2.55692 -0.00002 0.00001 -0.00013 -0.00012 2.55680 R15 2.19777 -0.00006 0.00001 -0.00009 -0.00008 2.19769 R16 2.95215 0.00010 -0.00021 0.00052 0.00031 2.95246 R17 2.92372 -0.00001 -0.00007 0.00002 -0.00005 2.92366 R18 2.90077 -0.00000 0.00002 -0.00011 -0.00009 2.90068 R19 2.89321 0.00006 -0.00001 0.00013 0.00012 2.89333 R20 2.84465 0.00003 -0.00003 0.00008 0.00004 2.84470 R21 2.06851 0.00003 0.00000 0.00014 0.00014 2.06865 R22 2.06563 0.00001 0.00001 0.00002 0.00003 2.06565 R23 2.05977 0.00002 -0.00001 0.00010 0.00009 2.05986 R24 2.63703 -0.00002 0.00004 -0.00014 -0.00009 2.63693 R25 2.63993 -0.00001 -0.00002 -0.00007 -0.00008 2.63984 R26 2.06143 -0.00001 0.00002 -0.00008 -0.00006 2.06138 R27 2.06555 -0.00001 -0.00001 0.00002 0.00001 2.06556 R28 2.06582 -0.00000 0.00000 0.00001 0.00001 2.06584 R29 2.61764 -0.00003 0.00002 -0.00009 -0.00007 2.61758 R30 2.62952 -0.00000 0.00002 -0.00003 -0.00001 2.62951 R31 2.04877 0.00000 -0.00000 0.00003 0.00002 2.04879 R32 2.59573 -0.00003 0.00003 -0.00007 -0.00005 2.59568 R33 2.77832 0.00002 -0.00002 0.00006 0.00004 2.77836 R34 2.62156 0.00004 -0.00003 0.00011 0.00008 2.62164 R35 2.04727 0.00000 -0.00000 -0.00001 -0.00001 2.04726 R36 2.61995 -0.00000 -0.00002 0.00001 -0.00001 2.61994 R37 2.04866 0.00001 -0.00001 0.00001 -0.00000 2.04866 R38 2.04311 0.00003 -0.00002 0.00012 0.00010 2.04320 R39 2.04197 0.00001 -0.00001 0.00001 0.00000 2.04197 R40 2.65131 -0.00003 0.00002 -0.00016 -0.00014 2.65117 R41 2.65055 0.00004 -0.00004 0.00003 -0.00002 2.65053 R42 2.04338 0.00003 -0.00002 0.00009 0.00007 2.04345 R43 2.61753 -0.00005 0.00002 -0.00011 -0.00008 2.61744 R44 2.05059 0.00003 -0.00002 0.00012 0.00011 2.05069 R45 2.61920 -0.00003 0.00003 -0.00005 -0.00002 2.61918 R46 2.04905 -0.00000 0.00000 0.00003 0.00003 2.04908 R47 2.65075 0.00003 -0.00002 -0.00001 -0.00002 2.65072 R48 2.04997 0.00002 -0.00001 0.00005 0.00004 2.05002 R49 2.64886 -0.00002 -0.00000 -0.00008 -0.00008 2.64878 R50 2.05014 0.00002 -0.00002 0.00007 0.00005 2.05019 R51 2.70104 0.00001 -0.00000 0.00011 0.00011 2.70115 A1 1.56160 0.00002 -0.00001 0.00005 0.00004 1.56164 A2 1.87232 0.00008 -0.00020 0.00066 0.00046 1.87278 A3 2.09651 0.00006 -0.00006 0.00026 0.00020 2.09671 A4 1.90956 -0.00004 0.00008 -0.00027 -0.00019 1.90937 A5 2.27646 -0.00002 -0.00003 0.00003 0.00000 2.27647 A6 1.95823 0.00008 -0.00009 0.00038 0.00029 1.95853 A7 1.79196 0.00014 -0.00022 0.00075 0.00053 1.79250 A8 1.79000 0.00024 -0.00027 0.00106 0.00079 1.79078 A9 1.87312 0.00004 -0.00012 0.00052 0.00040 1.87352 A10 1.90505 0.00000 -0.00015 0.00029 0.00014 1.90519 A11 1.93214 0.00000 0.00004 0.00011 0.00016 1.93230 A12 1.91911 -0.00002 -0.00010 0.00002 -0.00008 1.91903 A13 1.90708 -0.00001 0.00022 -0.00059 -0.00036 1.90671 A14 1.92664 -0.00000 0.00010 -0.00034 -0.00024 1.92640 A15 1.94024 0.00002 0.00012 -0.00012 -0.00000 1.94024 A16 1.97048 -0.00001 -0.00016 0.00014 -0.00002 1.97046 A17 1.85520 -0.00001 0.00001 -0.00005 -0.00003 1.85516 A18 1.91872 0.00000 -0.00002 0.00011 0.00009 1.91881 A19 1.90247 0.00000 0.00005 0.00013 0.00018 1.90266 A20 1.87342 -0.00001 0.00000 -0.00022 -0.00022 1.87320 A21 1.94735 0.00002 -0.00013 0.00024 0.00011 1.94745 A22 1.89291 0.00001 0.00001 0.00019 0.00019 1.89310 A23 1.87785 -0.00001 0.00003 -0.00007 -0.00004 1.87781 A24 1.89329 -0.00002 0.00004 -0.00030 -0.00026 1.89303 A25 1.94456 -0.00001 0.00008 -0.00025 -0.00017 1.94439 A26 1.90701 0.00001 -0.00003 0.00022 0.00019 1.90719 A27 2.15000 -0.00006 0.00003 -0.00023 -0.00020 2.14980 A28 2.10441 0.00003 -0.00001 0.00011 0.00010 2.10451 A29 2.02875 0.00002 -0.00001 0.00011 0.00010 2.02885 A30 1.92241 -0.00005 0.00011 -0.00065 -0.00054 1.92186 A31 1.93111 0.00002 0.00001 0.00011 0.00013 1.93123 A32 1.92067 0.00002 -0.00002 0.00017 0.00015 1.92082 A33 1.90031 0.00001 -0.00003 0.00014 0.00011 1.90043 A34 1.89693 0.00001 -0.00006 0.00016 0.00010 1.89703 A35 1.89173 -0.00001 -0.00002 0.00008 0.00006 1.89179 A36 1.98171 -0.00005 0.00006 -0.00023 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2.14399 0.00005 -0.00001 0.00019 0.00018 2.14417 A56 2.21035 0.00006 -0.00010 0.00026 0.00016 2.21051 A57 1.92341 -0.00004 0.00000 -0.00010 -0.00009 1.92331 A58 2.10706 0.00004 -0.00006 0.00026 0.00021 2.10726 A59 2.25270 -0.00000 0.00005 -0.00016 -0.00011 2.25259 A60 2.06953 0.00000 -0.00002 0.00004 0.00002 2.06955 A61 2.08594 0.00002 -0.00002 0.00013 0.00011 2.08605 A62 2.12772 -0.00002 0.00004 -0.00017 -0.00013 2.12758 A63 2.12683 0.00000 0.00002 0.00015 0.00016 2.12699 A64 2.08392 -0.00001 0.00001 -0.00018 -0.00018 2.08375 A65 2.07243 0.00001 -0.00002 0.00003 0.00001 2.07244 A66 2.00439 -0.00022 0.00029 -0.00109 -0.00079 2.00360 A67 2.12232 0.00011 -0.00014 0.00055 0.00040 2.12272 A68 2.15646 0.00012 -0.00015 0.00054 0.00039 2.15685 A69 2.10985 -0.00001 0.00001 -0.00002 -0.00001 2.10985 A70 2.10030 -0.00000 0.00002 -0.00010 -0.00008 2.10022 A71 2.07300 0.00001 -0.00003 0.00012 0.00009 2.07309 A72 2.10936 -0.00002 0.00003 -0.00016 -0.00013 2.10924 A73 2.07202 -0.00001 0.00004 -0.00029 -0.00024 2.07178 A74 2.10180 0.00004 -0.00008 0.00045 0.00037 2.10217 A75 2.09197 0.00002 -0.00002 0.00017 0.00015 2.09212 A76 2.10030 0.00000 -0.00002 0.00014 0.00012 2.10041 A77 2.09091 -0.00002 0.00004 -0.00030 -0.00027 2.09065 A78 2.09231 0.00002 -0.00003 0.00026 0.00023 2.09254 A79 2.10025 -0.00000 -0.00001 0.00004 0.00002 2.10028 A80 2.09062 -0.00002 0.00004 -0.00029 -0.00025 2.09037 A81 2.09043 -0.00003 0.00002 -0.00028 -0.00026 2.09018 A82 2.09501 0.00001 0.00000 0.00009 0.00009 2.09510 A83 2.09774 0.00002 -0.00002 0.00019 0.00017 2.09791 A84 3.14067 -0.00000 -0.00000 -0.00009 -0.00010 3.14058 A85 3.14103 0.00001 0.00001 0.00028 0.00030 3.14133 D1 0.00639 0.00000 0.00003 0.00011 0.00014 0.00653 D2 3.12286 -0.00001 0.00011 -0.00030 -0.00019 3.12267 D3 -0.00462 0.00000 -0.00011 0.00024 0.00013 -0.00449 D4 3.13125 0.00001 -0.00008 0.00038 0.00030 3.13155 D5 -2.78686 -0.00002 0.00008 -0.00147 -0.00139 -2.78825 D6 -0.70766 -0.00002 -0.00019 -0.00098 -0.00117 -0.70883 D7 1.41643 -0.00003 -0.00014 -0.00114 -0.00128 1.41516 D8 3.10723 0.00002 0.00014 0.00075 0.00088 3.10812 D9 0.00042 0.00002 0.00037 0.00009 0.00046 0.00088 D10 -0.99457 0.00001 0.00062 0.00010 0.00072 -0.99384 D11 1.08976 0.00000 0.00060 -0.00001 0.00059 1.09035 D12 -3.13256 0.00002 0.00058 0.00031 0.00089 -3.13167 D13 2.10393 0.00001 0.00034 0.00091 0.00125 2.10518 D14 -2.09493 0.00001 0.00031 0.00080 0.00112 -2.09382 D15 -0.03407 0.00002 0.00029 0.00113 0.00142 -0.03265 D16 -0.00569 -0.00002 -0.00036 0.00002 -0.00035 -0.00604 D17 -3.14004 -0.00001 -0.00014 -0.00025 -0.00039 -3.14042 D18 -3.10776 -0.00002 -0.00010 -0.00074 -0.00084 -3.10860 D19 0.04108 -0.00002 0.00013 -0.00100 -0.00087 0.04020 D20 -0.00623 -0.00001 0.00007 -0.00044 -0.00037 -0.00660 D21 -3.12131 0.00000 -0.00001 -0.00001 -0.00002 -3.12133 D22 0.00259 0.00001 -0.00017 0.00064 0.00048 0.00307 D23 -3.13340 0.00000 -0.00002 0.00004 0.00002 -3.13338 D24 0.00502 -0.00002 -0.00027 -0.00017 -0.00044 0.00458 D25 3.14110 -0.00000 -0.00010 0.00004 -0.00005 3.14104 D26 0.00811 0.00001 0.00018 -0.00010 0.00008 0.00819 D27 -3.14107 0.00000 -0.00006 0.00017 0.00012 -3.14095 D28 -0.00831 0.00001 0.00007 0.00017 0.00024 -0.00807 D29 3.13892 -0.00001 -0.00011 -0.00004 -0.00015 3.13877 D30 -0.90966 0.00001 0.00255 0.00030 0.00285 -0.90680 D31 1.25609 0.00002 0.00249 0.00046 0.00295 1.25905 D32 -2.97769 -0.00000 0.00241 0.00024 0.00265 -2.97503 D33 -2.97979 -0.00000 0.00286 -0.00036 0.00249 -2.97730 D34 -0.81404 0.00001 0.00280 -0.00021 0.00259 -0.81145 D35 1.23536 -0.00002 0.00272 -0.00043 0.00229 1.23766 D36 1.18627 0.00002 0.00266 0.00042 0.00307 1.18934 D37 -2.93117 0.00004 0.00260 0.00057 0.00317 -2.92800 D38 -0.88176 0.00001 0.00252 0.00035 0.00287 -0.87889 D39 1.16287 -0.00000 0.00007 -0.00004 0.00002 1.16289 D40 -0.92123 -0.00001 0.00011 -0.00022 -0.00011 -0.92134 D41 -3.02105 -0.00001 0.00007 -0.00014 -0.00007 -3.02112 D42 -3.06993 0.00003 -0.00023 0.00078 0.00055 -3.06938 D43 1.12916 0.00002 -0.00018 0.00060 0.00041 1.12957 D44 -0.97066 0.00002 -0.00022 0.00068 0.00045 -0.97021 D45 -0.96455 -0.00000 0.00005 -0.00016 -0.00011 -0.96467 D46 -3.04865 -0.00001 0.00009 -0.00034 -0.00025 -3.04890 D47 1.13471 -0.00001 0.00005 -0.00026 -0.00020 1.13450 D48 -3.08892 0.00001 -0.00062 0.00011 -0.00051 -3.08942 D49 0.06002 0.00000 -0.00057 0.00009 -0.00048 0.05954 D50 1.13499 -0.00003 -0.00063 -0.00023 -0.00087 1.13412 D51 -1.99926 -0.00003 -0.00058 -0.00026 -0.00084 -2.00011 D52 -0.97757 0.00001 -0.00071 0.00033 -0.00038 -0.97795 D53 2.17137 0.00001 -0.00066 0.00030 -0.00036 2.17101 D54 1.12498 0.00000 -0.00038 0.00053 0.00015 1.12513 D55 -0.97698 0.00000 -0.00043 0.00071 0.00028 -0.97670 D56 -3.06712 -0.00001 -0.00040 0.00043 0.00003 -3.06709 D57 -1.06986 -0.00000 -0.00024 0.00036 0.00012 -1.06974 D58 3.11137 -0.00000 -0.00029 0.00053 0.00025 3.11161 D59 1.02123 -0.00001 -0.00026 0.00025 -0.00000 1.02122 D60 -3.11887 0.00001 -0.00027 0.00049 0.00022 -3.11865 D61 1.06235 0.00001 -0.00031 0.00066 0.00035 1.06270 D62 -1.02778 -0.00000 -0.00028 0.00038 0.00010 -1.02769 D63 1.93919 -0.00002 -0.00037 -0.00015 -0.00052 1.93867 D64 -1.23073 -0.00003 -0.00028 -0.00061 -0.00089 -1.23162 D65 -2.16648 0.00001 -0.00035 -0.00012 -0.00047 -2.16695 D66 0.94679 -0.00000 -0.00026 -0.00059 -0.00084 0.94595 D67 -0.09947 0.00001 -0.00030 -0.00003 -0.00033 -0.09979 D68 3.01381 -0.00000 -0.00020 -0.00050 -0.00070 3.01311 D69 0.00129 -0.00000 -0.00011 0.00025 0.00014 0.00143 D70 -3.13963 -0.00000 0.00000 0.00004 0.00004 -3.13959 D71 3.13583 0.00000 -0.00016 0.00027 0.00012 3.13595 D72 -0.00509 0.00000 -0.00004 0.00006 0.00002 -0.00507 D73 3.13909 -0.00000 0.00004 -0.00025 -0.00022 3.13888 D74 0.00629 -0.00000 0.00006 -0.00027 -0.00022 0.00608 D75 0.00435 -0.00001 0.00008 -0.00028 -0.00019 0.00416 D76 -3.12845 -0.00001 0.00010 -0.00030 -0.00019 -3.12864 D77 -3.13884 0.00000 0.00009 -0.00006 0.00003 -3.13880 D78 0.00295 0.00000 0.00007 -0.00007 -0.00000 0.00295 D79 0.00210 0.00000 -0.00002 0.00015 0.00013 0.00223 D80 -3.13929 0.00000 -0.00004 0.00013 0.00009 -3.13920 D81 -0.00076 0.00000 -0.00006 0.00027 0.00021 -0.00055 D82 -3.14131 -0.00000 -0.00000 -0.00002 -0.00002 -3.14134 D83 3.13184 0.00001 -0.00008 0.00029 0.00021 3.13204 D84 -0.00871 0.00000 -0.00002 -0.00000 -0.00003 -0.00874 D85 0.00226 -0.00001 0.00018 -0.00055 -0.00036 0.00190 D86 -3.13300 -0.00001 0.00015 -0.00070 -0.00055 -3.13354 D87 3.13776 0.00000 0.00002 0.00011 0.00013 3.13789 D88 0.00250 -0.00000 -0.00001 -0.00004 -0.00005 0.00245 D89 -3.03150 -0.00001 -0.00019 -0.00052 -0.00071 -3.03221 D90 0.11065 -0.00000 -0.00022 -0.00031 -0.00053 0.11012 D91 0.11642 -0.00002 -0.00002 -0.00120 -0.00122 0.11520 D92 -3.02461 -0.00001 -0.00005 -0.00099 -0.00104 -3.02565 D93 3.14142 0.00000 -0.00004 0.00021 0.00017 3.14159 D94 0.00187 -0.00000 0.00005 -0.00016 -0.00011 0.00176 D95 -0.00037 0.00001 -0.00002 0.00023 0.00021 -0.00017 D96 -3.13992 -0.00000 0.00007 -0.00014 -0.00007 -3.13999 D97 3.14115 -0.00001 0.00008 -0.00041 -0.00033 3.14081 D98 -0.00251 -0.00000 -0.00001 -0.00004 -0.00005 -0.00256 D99 -0.00147 -0.00000 0.00002 -0.00013 -0.00011 -0.00157 D100 3.13806 0.00000 -0.00007 0.00024 0.00018 3.13824 D101 -3.13558 0.00000 -0.00003 0.00011 0.00008 -3.13550 D102 0.01480 -0.00000 -0.00005 0.00012 0.00008 0.01488 D103 0.00546 -0.00000 -0.00000 -0.00009 -0.00010 0.00536 D104 -3.12735 -0.00000 -0.00002 -0.00008 -0.00010 -3.12745 D105 3.13656 -0.00000 0.00003 -0.00014 -0.00011 3.13645 D106 -0.00310 -0.00000 0.00004 -0.00012 -0.00009 -0.00318 D107 -0.00449 0.00000 0.00001 0.00006 0.00007 -0.00442 D108 3.13903 0.00000 0.00001 0.00008 0.00009 3.13912 D109 -0.00272 0.00000 -0.00000 0.00008 0.00007 -0.00264 D110 -3.14012 -0.00000 0.00000 0.00001 0.00001 -3.14010 D111 3.13023 0.00000 0.00001 0.00007 0.00007 3.13030 D112 -0.00717 0.00000 0.00001 -0.00000 0.00001 -0.00716 D113 0.00079 -0.00000 0.00000 -0.00001 -0.00001 0.00079 D114 -3.13960 0.00000 -0.00001 0.00001 0.00001 -3.13959 D115 3.14042 -0.00000 -0.00000 -0.00003 -0.00003 3.14039 D116 0.00003 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 D117 -0.00108 -0.00000 0.00001 -0.00002 -0.00002 -0.00109 D118 -3.14087 -0.00000 0.00002 -0.00010 -0.00008 -3.14096 D119 3.13634 0.00000 0.00000 0.00004 0.00005 3.13639 D120 -0.00345 -0.00000 0.00002 -0.00004 -0.00002 -0.00347 D121 0.00203 -0.00000 -0.00001 -0.00001 -0.00002 0.00201 D122 -3.14136 0.00000 -0.00002 0.00007 0.00005 -3.14131 D123 -3.14076 -0.00000 0.00000 -0.00003 -0.00003 -3.14079 D124 -0.00096 0.00000 -0.00001 0.00005 0.00004 -0.00093 Item Value Threshold Converged? Maximum Force 0.000240 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.014316 0.000006 NO RMS Displacement 0.003130 0.000004 NO Predicted change in Energy=-9.272999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.742988 -1.730878 2.573860 2 9 0 -3.566368 -1.088623 1.754426 3 9 0 -7.015059 -1.105400 -1.407918 4 8 0 -0.870268 0.257041 -1.275535 5 7 0 -2.104155 2.041222 0.700993 6 7 0 1.543215 -1.028406 0.242891 7 7 0 -1.792530 2.734887 -0.415682 8 7 0 -3.462790 3.759360 0.701000 9 7 0 8.629399 0.992214 -1.659278 10 6 0 -1.554904 -0.221699 -0.147005 11 6 0 -0.890485 -1.575537 0.261265 12 6 0 -1.415729 0.802916 1.003832 13 6 0 -3.035628 -0.462480 -0.471992 14 6 0 -0.804506 -2.531173 -0.931875 15 6 0 0.472210 -1.397473 0.875621 16 6 0 -3.967688 -0.881032 0.478395 17 6 0 -3.518094 -0.274764 -1.769468 18 6 0 2.644340 -0.979015 1.068006 19 6 0 -5.305450 -1.103679 0.196450 20 6 0 -4.852174 -0.485707 -2.104050 21 6 0 -3.102353 2.663915 1.348978 22 6 0 2.396247 -1.327677 2.373224 23 6 0 -5.725980 -0.896967 -1.109329 24 6 0 3.937591 -0.566820 0.503007 25 6 0 -2.637383 3.753339 -0.371039 26 6 0 5.122995 -0.617875 1.251636 27 6 0 3.995317 -0.107637 -0.821044 28 6 0 6.329354 -0.217689 0.701155 29 6 0 5.197256 0.294224 -1.382184 30 6 0 6.374408 0.242938 -0.622991 31 6 0 7.617496 0.656090 -1.194988 32 1 0 -1.537655 -2.016986 1.025869 33 1 0 -0.354307 1.022508 1.145334 34 1 0 -1.830012 0.414739 1.934344 35 1 0 -0.144272 -2.118749 -1.696018 36 1 0 -1.793476 -2.692692 -1.368463 37 1 0 -0.407435 -3.497598 -0.610271 38 1 0 -1.046391 1.216126 -1.337070 39 1 0 -2.810606 0.038500 -2.528917 40 1 0 -5.991817 -1.426494 0.969992 41 1 0 -5.214372 -0.336764 -3.114947 42 1 0 -3.521956 2.293693 2.274125 43 1 0 3.078964 -1.363596 3.210020 44 1 0 -2.648679 4.514714 -1.138822 45 1 0 5.110244 -0.981193 2.274110 46 1 0 3.079133 -0.070627 -1.399836 47 1 0 7.240939 -0.262135 1.287564 48 1 0 5.232019 0.649757 -2.406600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433341 0.000000 3 F 8.742600 4.679120 0.000000 4 O 4.623014 4.273222 6.295413 0.000000 5 N 5.083561 3.611608 6.202073 2.934697 0.000000 6 N 2.562664 5.328808 8.716372 3.127761 4.789132 7 N 5.942160 4.740790 6.557983 2.780222 1.351017 8 N 7.165116 4.962194 6.382165 4.784779 2.190408 9 N 9.355756 12.834328 15.786456 9.535796 11.039949 10 C 3.867950 2.900514 5.673105 1.404101 2.478223 11 C 2.835571 3.102735 6.365344 2.391758 3.840222 12 C 3.680375 2.960837 6.388326 2.406455 1.448808 13 C 5.016372 2.372905 4.138257 2.419127 2.917544 14 C 3.914766 4.114006 6.389868 2.810083 5.026146 15 C 1.751713 4.144610 7.833201 3.027727 4.300323 16 C 5.225292 1.353664 3.590959 3.737043 3.473020 17 C 6.256323 3.616977 3.612401 2.745499 3.669631 18 C 2.539299 6.249486 9.972470 4.401419 5.639569 19 C 6.529093 2.334935 2.344517 4.867149 4.515889 20 C 7.398590 4.111525 2.355141 4.134451 4.669609 21 C 5.966673 3.802793 6.092411 4.202775 1.343142 22 C 1.713503 5.999402 10.144905 5.147319 5.865105 23 C 7.490583 3.591900 1.339524 4.993726 5.002782 24 C 3.981075 7.625465 11.131138 5.192058 6.583600 25 C 7.083500 5.368911 6.621669 4.020561 2.089242 26 C 4.708664 8.716618 12.435564 6.562871 7.720473 27 C 4.973724 8.048257 11.071058 4.900354 6.643625 28 C 6.083112 9.989655 13.539187 7.481125 8.730794 29 C 6.292204 9.410191 12.292284 6.068575 7.791164 30 C 6.769690 10.307482 13.480057 7.274018 8.767713 31 C 8.195163 11.697088 14.739736 8.497521 10.001192 32 H 2.771185 2.346983 6.062694 3.303493 4.110416 33 H 3.290270 3.891683 7.443971 2.590900 2.072966 34 H 3.410716 2.303779 6.353444 3.353998 2.059552 35 H 4.378302 4.967641 6.951085 2.519574 5.185765 36 H 4.785461 3.933016 5.457654 3.092228 5.175820 37 H 3.818831 4.623182 7.072449 3.841107 5.939428 38 H 5.213644 4.606463 6.404646 0.977062 2.439949 39 H 6.465065 4.493174 4.499174 2.320267 3.865526 40 H 6.929837 2.571440 2.608559 5.840116 5.216448 41 H 8.354413 5.195383 2.597541 4.754711 5.467144 42 H 5.871691 3.422297 6.108440 4.876422 2.132755 43 H 2.448751 6.808436 11.103212 6.192181 6.689748 44 H 8.018406 6.372630 7.122034 4.616191 3.130430 45 H 4.441261 8.692824 12.672636 7.063973 7.978549 46 H 4.899415 7.426194 10.147094 3.964919 5.978283 47 H 6.784920 10.848914 14.533072 8.522365 9.642630 48 H 7.115042 9.886744 12.412448 6.218637 8.087816 6 7 8 9 10 6 N 0.000000 7 N 5.071812 0.000000 8 N 6.942093 2.255282 0.000000 9 N 7.610200 10.639550 12.627314 0.000000 10 C 3.225079 2.978263 4.495328 10.367284 0.000000 11 C 2.494511 4.455524 5.938960 10.045398 1.562375 12 C 3.562039 2.426831 3.608702 10.393872 1.547137 13 C 4.668740 3.430979 4.402535 11.815187 1.534971 14 C 3.024926 5.382753 7.021650 10.096629 2.552017 15 C 1.297539 4.885990 6.489040 8.869951 2.556833 16 C 5.517901 4.313416 4.673084 12.913763 2.578250 17 C 5.498582 3.724017 4.730796 12.213883 2.547414 18 C 1.376855 5.973292 7.738471 6.866203 4.436601 19 C 6.849236 5.239265 5.224855 14.213251 3.868132 20 C 6.834007 4.752287 5.274400 13.569630 3.843399 21 C 6.036387 2.198795 1.322796 12.226127 3.599907 22 C 2.314205 6.467478 7.937417 7.777863 4.815219 23 C 7.395063 5.398475 5.484587 14.489594 4.333581 24 C 2.452297 6.676791 8.574420 5.396213 5.541582 25 C 6.381175 1.324015 1.352998 11.671492 4.125879 26 C 3.741781 7.864188 9.652932 4.833288 6.834288 27 C 2.827115 6.460915 8.537778 4.836013 5.592163 28 C 4.875900 8.713784 10.568965 3.510800 7.929749 29 C 4.212154 7.466463 9.557365 3.513342 6.883568 30 C 5.070157 8.541174 10.530368 2.592352 7.957162 31 C 6.465440 9.668365 11.661809 1.162967 9.273710 32 H 3.328980 4.972256 6.097365 10.937746 2.144525 33 H 2.936194 2.727178 4.165389 9.411362 2.158616 34 H 4.040091 3.302592 3.920917 11.074604 2.193799 35 H 2.792101 5.283350 7.163130 9.308960 2.826327 36 H 4.061996 5.510572 6.978414 11.058906 2.766710 37 H 3.260342 6.387505 7.982360 10.145107 3.501830 38 H 3.773627 1.926737 4.057186 9.683742 1.934472 39 H 5.270386 3.573897 4.970162 11.512582 2.705180 40 H 7.580492 6.072166 5.775935 15.051351 4.731323 41 H 7.577495 5.331986 5.865810 13.983388 4.713133 42 H 6.388913 3.228100 2.150908 12.838260 4.007288 43 H 3.357787 7.326304 8.679540 7.750305 5.834919 44 H 7.085710 2.103261 2.149019 11.826830 4.961215 45 H 4.105091 8.288094 9.921917 5.634743 7.131817 46 H 2.444368 5.707238 7.866326 5.657066 4.802781 47 H 5.843165 9.668855 11.449293 3.490714 8.912154 48 H 4.841830 7.593142 9.743025 3.495419 7.206076 11 12 13 14 15 11 C 0.000000 12 C 2.546434 0.000000 13 C 2.525510 2.530486 0.000000 14 C 1.531083 3.903423 3.077157 0.000000 15 C 1.505350 2.902148 3.872364 2.486427 0.000000 16 C 3.162066 3.102299 1.395405 3.836346 4.487448 17 C 3.566541 3.643148 1.396944 3.627189 4.917264 18 C 3.674460 4.434361 5.907660 4.278231 2.220421 19 C 4.440582 4.406461 2.451538 4.854828 5.824855 20 C 4.741036 4.809224 2.442128 4.684180 6.169183 21 C 4.903920 2.535181 3.618664 6.121384 5.431062 22 C 3.914641 4.576660 6.192664 4.755723 2.439181 23 C 5.071587 5.092476 2.798744 5.188740 6.527487 24 C 4.938245 5.548427 7.041825 5.329639 3.582973 25 C 5.643437 3.476738 4.235791 6.570318 6.144476 26 C 6.169270 6.695892 8.340155 6.600280 4.730641 27 C 5.215092 5.782620 7.048542 5.378114 4.117600 28 C 7.359574 7.817900 9.441350 7.675347 5.977329 29 C 6.577045 7.048646 8.317538 6.648819 5.503234 30 C 7.541049 7.977866 9.437648 7.702461 6.306562 31 C 8.915524 9.298145 10.736059 9.008773 7.717490 32 H 1.094681 2.822623 2.627547 2.152826 2.108537 33 H 2.796230 1.093096 3.465605 4.140788 2.571416 34 H 2.764617 1.090030 2.830809 4.236187 3.115322 35 H 2.163994 4.176352 3.549846 1.090833 2.741097 36 H 2.172427 4.241433 2.705633 1.093050 3.441923 37 H 2.165002 4.702809 4.017271 1.093193 2.718856 38 H 3.220616 2.405614 2.742835 3.776896 3.746071 39 H 3.751946 3.874317 2.128980 3.630179 4.942648 40 H 5.152485 5.090384 3.427491 5.634325 6.464781 41 H 5.623999 5.717771 3.427526 5.387778 7.027585 42 H 5.093838 2.876152 3.920990 6.398618 5.615503 43 H 4.949404 5.455575 7.194266 5.796539 3.499391 44 H 6.491737 4.459661 5.036552 7.286174 6.982254 45 H 6.357164 6.883674 8.611932 6.903987 4.862141 46 H 4.558714 5.171507 6.197156 4.621247 3.705977 47 H 8.300505 8.726554 10.428040 8.648909 6.875637 48 H 7.039496 7.473089 8.563514 6.980886 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371198 0.000000 18 C 6.638988 6.820764 0.000000 19 C 1.385161 2.783267 7.998394 0.000000 20 C 2.758191 1.391478 8.154938 2.424798 0.000000 21 C 3.751449 4.305041 6.809873 4.514058 4.990530 22 C 6.655038 7.297256 1.373576 8.006538 8.561220 23 C 2.369116 2.386981 8.649264 1.387311 1.386413 24 C 7.911559 7.799787 1.470247 9.263693 9.168604 25 C 4.895778 4.353949 7.236202 5.570570 5.087056 26 C 9.127304 9.160415 2.511548 10.492945 10.525307 27 C 8.105314 7.574878 2.480514 9.409126 8.948024 28 C 10.320791 10.152806 3.780678 11.679399 11.531157 29 C 9.425454 8.742486 3.760578 10.712285 10.105465 30 C 10.461133 9.972162 4.273879 11.785751 11.347272 31 C 11.805907 11.189185 5.703243 13.116227 12.554790 32 H 2.737733 3.843356 4.309089 3.964637 4.809079 33 H 4.138211 4.493165 3.606100 5.471277 5.750132 34 H 2.892831 4.128349 4.765807 4.171875 5.123758 35 H 4.569302 3.845562 4.088420 5.590131 4.999766 36 H 3.379378 2.996913 5.344836 4.160274 3.842851 37 H 4.550496 4.626726 4.298047 5.511098 5.573021 38 H 4.028394 2.918739 4.921842 5.086527 4.238924 39 H 3.350866 1.084176 6.612838 3.867356 2.150187 40 H 2.153206 3.866579 8.648298 1.083364 3.410807 41 H 3.842207 2.165991 8.925746 3.400265 1.084105 42 H 3.674534 4.790369 7.084388 4.363453 5.353780 43 H 7.572975 8.336787 2.219240 8.913336 9.587126 44 H 5.785261 4.908431 7.941486 6.356707 5.548988 45 H 9.254376 9.554987 2.745063 10.621598 10.893280 46 H 7.337724 6.610726 2.665419 8.597473 7.973320 47 H 11.254826 11.184918 4.657343 12.621831 12.561704 48 H 9.762229 8.821857 4.628376 10.994938 10.152427 21 22 23 24 25 21 C 0.000000 22 C 6.871425 0.000000 23 C 5.060293 8.847838 0.000000 24 C 7.791928 2.540149 9.802715 0.000000 25 C 2.088421 7.660622 5.631150 7.915682 0.000000 26 C 8.856409 3.032645 11.106408 1.402938 9.053400 27 C 7.922589 3.774768 9.757548 1.402602 7.687805 28 C 9.883341 4.415566 12.209437 2.425219 9.865143 29 C 9.053077 4.957752 10.991381 2.425304 8.623773 30 C 9.977915 5.222059 12.163687 2.803864 9.674645 31 C 11.199031 6.627889 13.433825 4.233248 10.744039 32 H 4.946061 4.214985 4.832761 5.688118 6.037997 33 H 3.207405 3.820553 6.133739 4.621573 3.869013 34 H 2.649585 4.592373 5.114986 6.023075 4.136773 35 H 6.395007 4.861971 5.743903 4.889356 6.515565 36 H 6.147429 5.780766 4.330862 6.392719 6.577108 37 H 7.004676 4.633620 5.941318 5.357994 7.589861 38 H 3.679393 5.664713 5.139609 5.604004 3.146732 39 H 4.692120 7.280710 3.374868 7.422745 4.299590 40 H 5.022358 8.505201 2.162092 9.977488 6.315162 41 H 5.778523 9.435224 2.144312 9.843828 5.558673 42 H 1.081216 6.938967 5.146435 8.183168 3.148004 43 H 7.608746 1.080565 9.818429 2.949578 8.466619 44 H 3.133756 8.480523 6.225507 8.479183 1.081346 45 H 9.032687 2.737819 11.352466 2.164168 9.457184 46 H 7.296881 4.035157 8.848572 2.145686 6.954113 47 H 10.749384 5.077902 13.201859 3.408881 10.791490 48 H 9.360714 5.899031 11.142397 3.409020 8.700760 26 27 28 29 30 26 C 0.000000 27 C 2.414126 0.000000 28 C 1.385092 2.788715 0.000000 29 C 2.788270 1.386012 2.425696 0.000000 30 C 2.412729 2.412924 1.402701 1.401674 0.000000 31 C 3.719071 3.720657 2.453193 2.454292 1.429385 32 H 6.809754 6.137628 8.076679 7.516611 8.392064 33 H 5.718653 4.905415 6.812247 6.143175 7.000736 34 H 7.062343 6.465253 8.276229 7.771511 8.595463 35 H 6.219758 4.684693 7.160188 5.869655 7.015849 36 H 7.681624 6.363356 8.740098 7.602117 8.711370 37 H 6.507316 5.560619 7.606706 6.810751 7.745009 38 H 6.937311 5.238077 7.785358 6.311503 7.518328 39 H 8.812800 7.018459 9.697312 8.093593 9.382900 40 H 11.147746 10.231815 12.383245 11.562395 12.579671 41 H 11.225294 9.493833 12.158718 10.573676 11.867844 42 H 9.179210 8.476783 10.287351 9.663909 10.513653 43 H 2.927359 4.320488 4.262926 5.322017 5.304043 44 H 9.615440 8.099987 10.314370 8.912377 9.996511 45 H 1.085180 3.403842 2.131514 3.873337 3.389661 46 H 3.392220 1.084326 3.872949 2.149390 3.400095 47 H 2.147913 3.873521 1.084822 3.407892 2.157822 48 H 3.873173 2.148736 3.408042 1.084915 2.156806 31 32 33 34 35 31 C 0.000000 32 H 9.792565 0.000000 33 H 8.316309 3.263910 0.000000 34 H 9.955218 2.612295 1.780344 0.000000 35 H 8.258074 3.059500 4.240859 4.737068 0.000000 36 H 9.990536 2.500969 4.710954 4.534975 1.776676 37 H 9.055083 2.479227 4.849364 4.879055 1.774634 38 H 8.683131 4.034580 2.584337 3.458097 3.473334 39 H 10.531196 4.299062 4.527891 4.585175 3.529416 40 H 13.936918 4.493480 6.148974 4.651961 6.463792 41 H 13.012641 5.786860 6.604381 6.124867 5.558304 42 H 11.781505 4.906888 3.595008 2.551194 6.829380 43 H 6.639390 5.148845 4.663022 5.374744 5.918506 44 H 10.967519 6.970177 4.762039 5.188869 7.112338 45 H 4.582755 6.842918 5.928766 7.087398 6.683254 46 H 4.600741 5.566605 4.411501 5.954162 3.830517 47 H 2.673574 8.956099 7.704434 9.119136 8.178638 48 H 2.675545 8.044990 6.630401 8.292847 6.088847 36 37 38 39 40 36 H 0.000000 37 H 1.773086 0.000000 38 H 3.979696 4.812037 0.000000 39 H 3.136976 4.686195 2.433055 0.000000 40 H 4.969678 6.162145 6.063268 4.950624 0.000000 41 H 4.505900 6.274624 4.790029 2.502468 4.298681 42 H 6.412498 7.180462 4.508914 5.353609 4.651965 43 H 6.816866 5.594959 6.659546 8.341961 9.343488 44 H 7.261598 8.336647 3.672508 4.689891 7.135939 45 H 7.991177 6.715410 7.468131 9.319265 11.187260 46 H 5.533400 4.952141 4.321993 5.997979 9.472940 47 H 9.725366 8.518664 8.817812 10.755904 13.287680 48 H 7.849030 7.227088 6.393990 8.066748 11.903223 41 42 43 44 45 41 H 0.000000 42 H 6.231025 0.000000 43 H 10.480411 7.604197 0.000000 44 H 5.833069 4.164584 9.288318 0.000000 45 H 11.664258 9.232537 2.268977 10.102177 0.000000 46 H 8.473173 7.915957 4.787749 7.341751 4.295628 47 H 13.210695 11.106101 4.714986 11.247675 2.455643 48 H 10.516752 10.061998 6.343158 8.868515 4.958213 46 47 48 46 H 0.000000 47 H 4.957765 0.000000 48 H 2.483435 4.302808 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741724 0.0627057 0.0596327 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.7656983838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000175 -0.000186 0.000527 Rot= 1.000000 0.000026 -0.000012 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3457 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1638 1443. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101374 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 0.000013696 0.000000803 0.000003753 2 9 -0.000027467 -0.000006687 0.000001658 3 9 0.000004775 -0.000002123 -0.000000661 4 8 0.000044622 -0.000020229 0.000023374 5 7 -0.000040395 0.000010291 -0.000109322 6 7 -0.000016293 0.000031273 -0.000023167 7 7 0.000060899 -0.000019893 -0.000030598 8 7 -0.000040125 0.000030738 0.000046523 9 7 0.000021686 0.000016873 -0.000010576 10 6 -0.000028442 0.000036704 -0.000004637 11 6 0.000003072 -0.000035437 0.000015333 12 6 0.000042177 0.000021964 0.000025947 13 6 0.000003438 -0.000006774 -0.000023848 14 6 0.000002577 -0.000006128 -0.000013225 15 6 -0.000012739 -0.000028920 0.000014323 16 6 -0.000035676 -0.000006029 0.000012395 17 6 -0.000015900 0.000000965 -0.000015718 18 6 0.000007754 -0.000029419 0.000015526 19 6 0.000030903 -0.000003443 0.000033937 20 6 0.000007091 0.000009352 -0.000006722 21 6 0.000008120 0.000041550 0.000037924 22 6 -0.000000618 0.000006556 -0.000010470 23 6 -0.000007720 0.000008136 -0.000012017 24 6 0.000001464 -0.000004987 0.000021863 25 6 -0.000002939 -0.000080904 0.000050415 26 6 0.000022558 -0.000004996 0.000035046 27 6 0.000019021 0.000020732 -0.000070823 28 6 0.000017059 -0.000014244 0.000044520 29 6 -0.000027842 0.000006902 -0.000033528 30 6 0.000002888 0.000015523 -0.000019918 31 6 -0.000054133 -0.000032834 0.000025402 32 1 0.000028996 0.000022947 -0.000023777 33 1 -0.000007461 0.000012905 0.000015641 34 1 -0.000001463 0.000006118 -0.000022067 35 1 0.000000620 -0.000006517 -0.000011337 36 1 0.000007191 0.000005563 0.000004002 37 1 -0.000008148 0.000008582 0.000000579 38 1 -0.000025619 0.000002285 0.000028736 39 1 -0.000008806 -0.000001555 -0.000004693 40 1 -0.000007794 -0.000003654 0.000004386 41 1 -0.000002906 0.000001855 -0.000009706 42 1 -0.000000022 0.000001312 -0.000011745 43 1 0.000005346 -0.000005240 0.000004943 44 1 0.000004253 -0.000013296 0.000005669 45 1 0.000005546 0.000009100 -0.000006150 46 1 0.000021304 0.000006324 -0.000000546 47 1 -0.000004126 -0.000004750 0.000011609 48 1 -0.000010422 0.000002709 -0.000008254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109322 RMS 0.000023760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074740 RMS 0.000018473 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= -6.87D-07 DEPred=-9.27D-07 R= 7.41D-01 Trust test= 7.41D-01 RLast= 1.00D-02 DXMaxT set to 2.64D-01 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00348 0.00439 0.00592 0.00703 0.00746 Eigenvalues --- 0.00968 0.01144 0.01260 0.01483 0.01653 Eigenvalues --- 0.01688 0.01693 0.01700 0.01783 0.01830 Eigenvalues --- 0.01969 0.02063 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02173 0.02182 Eigenvalues --- 0.02204 0.02209 0.02226 0.02235 0.02261 Eigenvalues --- 0.02263 0.02273 0.02375 0.02475 0.02499 Eigenvalues --- 0.02539 0.02562 0.02868 0.03855 0.04839 Eigenvalues --- 0.04882 0.05343 0.05558 0.05619 0.05697 Eigenvalues --- 0.05828 0.06614 0.07490 0.09298 0.12787 Eigenvalues --- 0.14063 0.15930 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16015 0.16076 0.16314 0.16841 Eigenvalues --- 0.17355 0.18725 0.19171 0.21811 0.22209 Eigenvalues --- 0.22451 0.22898 0.23265 0.23634 0.23960 Eigenvalues --- 0.24213 0.24451 0.24684 0.24938 0.24992 Eigenvalues --- 0.25000 0.25000 0.25096 0.25218 0.25970 Eigenvalues --- 0.26940 0.27496 0.28752 0.29206 0.29830 Eigenvalues --- 0.30104 0.31856 0.33024 0.33409 0.34427 Eigenvalues --- 0.34449 0.34490 0.34613 0.34780 0.35073 Eigenvalues --- 0.35294 0.35391 0.35401 0.35476 0.35489 Eigenvalues --- 0.35537 0.35617 0.35766 0.35844 0.35972 Eigenvalues --- 0.36115 0.39676 0.41187 0.41602 0.42243 Eigenvalues --- 0.42840 0.42954 0.44845 0.45571 0.46210 Eigenvalues --- 0.46522 0.46645 0.47237 0.47487 0.47554 Eigenvalues --- 0.47738 0.48047 0.48590 0.49879 0.52124 Eigenvalues --- 0.52748 0.53207 0.55255 0.56330 0.60023 Eigenvalues --- 0.62593 0.65240 1.26047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.59991329D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46509 0.00353 -0.17223 -0.13301 -0.04794 RFO-DIIS coefs: -0.04461 -0.07082 Iteration 1 RMS(Cart)= 0.00197087 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31026 0.00000 -0.00030 0.00020 -0.00010 3.31016 R2 3.23805 -0.00001 0.00004 0.00001 0.00005 3.23810 R3 2.55806 -0.00001 -0.00008 0.00006 -0.00002 2.55804 R4 2.53133 -0.00000 0.00011 -0.00013 -0.00001 2.53132 R5 2.65337 -0.00004 0.00015 -0.00017 -0.00002 2.65335 R6 1.84638 0.00000 0.00005 -0.00002 0.00003 1.84641 R7 2.55305 -0.00004 0.00002 -0.00004 -0.00002 2.55303 R8 2.73785 -0.00001 0.00019 -0.00019 0.00000 2.73785 R9 2.53817 0.00003 -0.00012 0.00013 0.00001 2.53818 R10 2.45199 0.00003 0.00004 -0.00002 0.00002 2.45201 R11 2.60188 0.00003 -0.00014 0.00014 -0.00000 2.60188 R12 2.50203 -0.00000 0.00002 -0.00003 -0.00001 2.50201 R13 2.49972 -0.00004 0.00006 -0.00011 -0.00005 2.49967 R14 2.55680 0.00003 -0.00012 0.00012 -0.00001 2.55679 R15 2.19769 0.00003 -0.00004 0.00003 -0.00001 2.19768 R16 2.95246 0.00003 -0.00023 0.00032 0.00009 2.95255 R17 2.92366 0.00001 -0.00008 0.00003 -0.00004 2.92362 R18 2.90068 0.00006 -0.00023 0.00036 0.00014 2.90081 R19 2.89333 0.00001 -0.00011 0.00017 0.00006 2.89339 R20 2.84470 0.00001 0.00002 0.00004 0.00005 2.84475 R21 2.06865 -0.00004 0.00011 -0.00017 -0.00005 2.06859 R22 2.06565 -0.00000 0.00001 -0.00000 0.00001 2.06566 R23 2.05986 -0.00002 0.00008 -0.00010 -0.00002 2.05984 R24 2.63693 0.00006 0.00000 0.00011 0.00012 2.63705 R25 2.63984 0.00003 -0.00018 0.00018 -0.00001 2.63984 R26 2.06138 0.00000 -0.00004 0.00003 -0.00001 2.06137 R27 2.06556 -0.00001 0.00006 -0.00007 -0.00001 2.06555 R28 2.06584 -0.00001 0.00003 -0.00005 -0.00002 2.06582 R29 2.61758 -0.00002 0.00003 -0.00008 -0.00005 2.61753 R30 2.62951 -0.00001 0.00009 -0.00007 0.00002 2.62954 R31 2.04879 -0.00000 0.00001 -0.00001 0.00000 2.04880 R32 2.59568 -0.00001 0.00006 -0.00006 -0.00000 2.59568 R33 2.77836 0.00002 -0.00003 0.00008 0.00006 2.77842 R34 2.62164 0.00002 -0.00005 0.00009 0.00004 2.62168 R35 2.04726 0.00001 -0.00003 0.00004 0.00001 2.04728 R36 2.61994 0.00000 -0.00009 0.00006 -0.00003 2.61991 R37 2.04866 0.00001 -0.00005 0.00006 0.00001 2.04868 R38 2.04320 -0.00001 0.00003 -0.00003 0.00000 2.04320 R39 2.04197 0.00001 -0.00004 0.00005 0.00001 2.04198 R40 2.65117 0.00003 -0.00006 0.00008 0.00002 2.65119 R41 2.65053 0.00007 -0.00021 0.00030 0.00009 2.65063 R42 2.04345 -0.00001 0.00002 -0.00003 -0.00001 2.04344 R43 2.61744 -0.00002 0.00002 -0.00009 -0.00006 2.61738 R44 2.05069 -0.00001 0.00004 -0.00003 0.00001 2.05070 R45 2.61918 -0.00003 0.00011 -0.00015 -0.00004 2.61914 R46 2.04908 -0.00002 0.00005 -0.00008 -0.00003 2.04905 R47 2.65072 0.00005 -0.00011 0.00018 0.00007 2.65079 R48 2.05002 0.00000 -0.00000 0.00002 0.00002 2.05003 R49 2.64878 0.00003 -0.00009 0.00010 0.00001 2.64879 R50 2.05019 0.00001 -0.00002 0.00005 0.00003 2.05022 R51 2.70115 -0.00004 0.00013 -0.00016 -0.00003 2.70111 A1 1.56164 0.00001 0.00002 0.00003 0.00005 1.56168 A2 1.87278 -0.00007 -0.00011 -0.00030 -0.00040 1.87237 A3 2.09671 -0.00002 0.00025 -0.00020 0.00005 2.09676 A4 1.90937 0.00005 -0.00013 0.00026 0.00013 1.90950 A5 2.27647 -0.00003 -0.00009 -0.00005 -0.00014 2.27632 A6 1.95853 -0.00001 -0.00001 0.00005 0.00004 1.95857 A7 1.79250 -0.00007 0.00012 -0.00026 -0.00014 1.79236 A8 1.79078 -0.00005 0.00001 -0.00002 -0.00001 1.79078 A9 1.87352 -0.00001 -0.00011 -0.00003 -0.00013 1.87339 A10 1.90519 -0.00003 0.00001 -0.00042 -0.00042 1.90477 A11 1.93230 0.00001 0.00009 -0.00002 0.00008 1.93238 A12 1.91903 0.00003 0.00028 -0.00003 0.00024 1.91927 A13 1.90671 -0.00000 -0.00017 0.00030 0.00013 1.90684 A14 1.92640 0.00001 -0.00010 0.00019 0.00009 1.92649 A15 1.94024 -0.00001 -0.00020 0.00018 -0.00002 1.94022 A16 1.97046 0.00001 0.00010 -0.00003 0.00006 1.97052 A17 1.85516 -0.00000 0.00021 -0.00022 -0.00001 1.85515 A18 1.91881 -0.00000 0.00005 -0.00002 0.00004 1.91885 A19 1.90266 0.00000 -0.00013 0.00014 0.00002 1.90267 A20 1.87320 -0.00000 -0.00002 -0.00007 -0.00009 1.87311 A21 1.94745 -0.00004 0.00014 -0.00034 -0.00020 1.94725 A22 1.89310 0.00001 0.00017 -0.00012 0.00005 1.89315 A23 1.87781 0.00001 -0.00019 0.00014 -0.00005 1.87776 A24 1.89303 0.00002 -0.00005 0.00009 0.00004 1.89306 A25 1.94439 0.00002 -0.00009 0.00017 0.00008 1.94447 A26 1.90719 -0.00001 0.00002 0.00007 0.00009 1.90728 A27 2.14980 0.00004 -0.00025 0.00024 -0.00001 2.14980 A28 2.10451 -0.00002 0.00014 -0.00012 0.00002 2.10453 A29 2.02885 -0.00002 0.00011 -0.00012 -0.00001 2.02884 A30 1.92186 0.00002 -0.00011 0.00012 0.00001 1.92188 A31 1.93123 -0.00001 -0.00003 -0.00000 -0.00003 1.93120 A32 1.92082 -0.00001 0.00006 -0.00007 -0.00001 1.92081 A33 1.90043 -0.00000 -0.00001 0.00001 -0.00000 1.90042 A34 1.89703 -0.00000 0.00004 -0.00000 0.00004 1.89707 A35 1.89179 0.00000 0.00005 -0.00006 -0.00001 1.89178 A36 1.98155 -0.00000 0.00006 -0.00009 -0.00003 1.98152 A37 2.10956 0.00001 0.00002 0.00008 0.00009 2.10965 A38 2.19177 -0.00001 -0.00007 0.00001 -0.00006 2.19171 A39 2.08288 0.00003 -0.00009 0.00017 0.00008 2.08296 A40 2.04154 -0.00004 0.00018 -0.00023 -0.00005 2.04149 A41 2.15877 0.00000 -0.00009 0.00006 -0.00003 2.15874 A42 2.13422 0.00001 -0.00005 0.00007 0.00002 2.13424 A43 2.05337 0.00000 0.00008 -0.00007 0.00001 2.05338 A44 2.09556 -0.00002 -0.00004 0.00000 -0.00004 2.09553 A45 1.99973 -0.00000 -0.00000 -0.00001 -0.00001 1.99972 A46 2.07513 0.00004 -0.00013 0.00020 0.00007 2.07520 A47 2.20832 -0.00004 0.00013 -0.00019 -0.00006 2.20825 A48 2.04923 0.00000 -0.00001 0.00002 0.00002 2.04924 A49 2.11114 0.00000 -0.00001 0.00003 0.00002 2.11116 A50 2.12282 -0.00000 0.00001 -0.00005 -0.00004 2.12278 A51 2.06771 -0.00000 -0.00002 0.00000 -0.00002 2.06769 A52 2.12199 0.00000 -0.00005 0.00005 0.00001 2.12200 A53 2.09348 0.00000 0.00007 -0.00006 0.00001 2.09350 A54 1.92848 0.00000 0.00009 -0.00016 -0.00008 1.92840 A55 2.14417 0.00000 0.00011 0.00000 0.00011 2.14428 A56 2.21051 -0.00000 -0.00019 0.00016 -0.00003 2.21047 A57 1.92331 0.00001 -0.00006 0.00002 -0.00004 1.92327 A58 2.10726 -0.00000 -0.00001 0.00004 0.00003 2.10730 A59 2.25259 -0.00000 0.00008 -0.00006 0.00001 2.25260 A60 2.06955 -0.00000 -0.00007 0.00004 -0.00003 2.06952 A61 2.08605 -0.00000 0.00002 -0.00001 0.00001 2.08606 A62 2.12758 0.00001 0.00005 -0.00003 0.00002 2.12760 A63 2.12699 -0.00004 0.00021 -0.00029 -0.00008 2.12691 A64 2.08375 0.00003 -0.00010 0.00016 0.00006 2.08380 A65 2.07244 0.00001 -0.00010 0.00013 0.00002 2.07247 A66 2.00360 0.00007 -0.00008 0.00018 0.00010 2.00370 A67 2.12272 -0.00005 0.00009 -0.00018 -0.00009 2.12263 A68 2.15685 -0.00003 -0.00000 -0.00000 -0.00001 2.15684 A69 2.10985 -0.00001 0.00006 -0.00007 -0.00002 2.10983 A70 2.10022 0.00001 -0.00003 0.00006 0.00004 2.10026 A71 2.07309 -0.00000 -0.00003 0.00001 -0.00002 2.07306 A72 2.10924 -0.00000 0.00002 -0.00003 -0.00002 2.10922 A73 2.07178 0.00001 -0.00004 0.00007 0.00003 2.07181 A74 2.10217 -0.00001 0.00002 -0.00004 -0.00001 2.10216 A75 2.09212 -0.00002 0.00010 -0.00010 -0.00000 2.09212 A76 2.10041 -0.00001 0.00003 -0.00006 -0.00003 2.10039 A77 2.09065 0.00002 -0.00013 0.00016 0.00003 2.09067 A78 2.09254 -0.00002 0.00013 -0.00014 -0.00002 2.09252 A79 2.10028 0.00000 -0.00003 -0.00000 -0.00003 2.10025 A80 2.09037 0.00002 -0.00010 0.00015 0.00004 2.09041 A81 2.09018 0.00004 -0.00020 0.00023 0.00003 2.09021 A82 2.09510 -0.00002 0.00010 -0.00012 -0.00002 2.09508 A83 2.09791 -0.00002 0.00009 -0.00010 -0.00001 2.09790 A84 3.14058 0.00000 -0.00002 0.00027 0.00024 3.14082 A85 3.14133 -0.00001 0.00009 -0.00076 -0.00067 3.14066 D1 0.00653 -0.00000 -0.00002 -0.00001 -0.00003 0.00650 D2 3.12267 -0.00000 0.00026 -0.00019 0.00006 3.12273 D3 -0.00449 -0.00000 0.00013 -0.00020 -0.00007 -0.00455 D4 3.13155 0.00000 0.00012 0.00010 0.00023 3.13177 D5 -2.78825 -0.00001 -0.00225 0.00084 -0.00140 -2.78965 D6 -0.70883 0.00000 -0.00197 0.00055 -0.00142 -0.71025 D7 1.41516 -0.00000 -0.00203 0.00050 -0.00153 1.41363 D8 3.10812 -0.00000 0.00041 0.00013 0.00054 3.10866 D9 0.00088 -0.00001 -0.00027 -0.00006 -0.00033 0.00055 D10 -0.99384 0.00001 0.00155 0.00054 0.00209 -0.99176 D11 1.09035 0.00001 0.00169 0.00036 0.00204 1.09239 D12 -3.13167 0.00001 0.00170 0.00045 0.00215 -3.12952 D13 2.10518 0.00002 0.00240 0.00078 0.00318 2.10835 D14 -2.09382 0.00002 0.00253 0.00060 0.00313 -2.09069 D15 -0.03265 0.00002 0.00255 0.00069 0.00324 -0.02941 D16 -0.00604 0.00001 0.00032 -0.00012 0.00020 -0.00584 D17 -3.14042 0.00000 0.00006 0.00001 0.00007 -3.14035 D18 -3.10860 -0.00000 -0.00046 -0.00034 -0.00080 -3.10939 D19 0.04020 -0.00001 -0.00073 -0.00020 -0.00093 0.03928 D20 -0.00660 0.00001 -0.00010 0.00022 0.00011 -0.00648 D21 -3.12133 0.00000 -0.00039 0.00041 0.00001 -3.12131 D22 0.00307 -0.00001 0.00021 -0.00038 -0.00017 0.00290 D23 -3.13338 -0.00000 -0.00005 -0.00010 -0.00015 -3.13353 D24 0.00458 0.00001 0.00014 0.00023 0.00037 0.00495 D25 3.14104 0.00000 0.00007 0.00010 0.00017 3.14121 D26 0.00819 0.00000 -0.00022 0.00024 0.00002 0.00821 D27 -3.14095 0.00000 0.00006 0.00010 0.00016 -3.14079 D28 -0.00807 -0.00001 0.00004 -0.00030 -0.00025 -0.00832 D29 3.13877 -0.00000 0.00012 -0.00017 -0.00005 3.13871 D30 -0.90680 -0.00002 -0.00092 -0.00024 -0.00116 -0.90796 D31 1.25905 -0.00002 -0.00094 -0.00014 -0.00108 1.25797 D32 -2.97503 -0.00002 -0.00078 -0.00038 -0.00116 -2.97619 D33 -2.97730 0.00001 -0.00102 0.00031 -0.00072 -2.97802 D34 -0.81145 0.00001 -0.00104 0.00040 -0.00064 -0.81209 D35 1.23766 0.00001 -0.00088 0.00016 -0.00072 1.23694 D36 1.18934 -0.00001 -0.00097 -0.00010 -0.00107 1.18827 D37 -2.92800 -0.00001 -0.00098 -0.00000 -0.00099 -2.92899 D38 -0.87889 -0.00001 -0.00083 -0.00025 -0.00107 -0.87996 D39 1.16289 0.00001 0.00053 -0.00007 0.00047 1.16336 D40 -0.92134 0.00001 0.00027 0.00024 0.00051 -0.92084 D41 -3.02112 0.00000 0.00033 -0.00001 0.00032 -3.02081 D42 -3.06938 -0.00001 0.00057 -0.00037 0.00020 -3.06918 D43 1.12957 -0.00000 0.00031 -0.00006 0.00024 1.12981 D44 -0.97021 -0.00002 0.00036 -0.00031 0.00005 -0.97016 D45 -0.96467 0.00001 0.00048 0.00011 0.00058 -0.96408 D46 -3.04890 0.00002 0.00021 0.00041 0.00062 -3.04828 D47 1.13450 0.00000 0.00027 0.00016 0.00043 1.13494 D48 -3.08942 0.00001 -0.00024 0.00045 0.00021 -3.08921 D49 0.05954 0.00001 0.00012 -0.00007 0.00005 0.05958 D50 1.13412 0.00002 -0.00006 0.00031 0.00025 1.13437 D51 -2.00011 0.00002 0.00030 -0.00021 0.00008 -2.00002 D52 -0.97795 -0.00002 -0.00023 0.00003 -0.00020 -0.97815 D53 2.17101 -0.00002 0.00012 -0.00049 -0.00036 2.17065 D54 1.12513 0.00001 0.00019 0.00025 0.00044 1.12557 D55 -0.97670 0.00000 0.00029 0.00016 0.00045 -0.97625 D56 -3.06709 0.00001 0.00021 0.00028 0.00048 -3.06661 D57 -1.06974 -0.00000 0.00018 0.00016 0.00034 -1.06940 D58 3.11161 -0.00000 0.00028 0.00008 0.00036 3.11197 D59 1.02122 0.00000 0.00019 0.00019 0.00039 1.02161 D60 -3.11865 -0.00000 0.00025 0.00018 0.00043 -3.11823 D61 1.06270 -0.00000 0.00035 0.00009 0.00044 1.06314 D62 -1.02769 0.00000 0.00026 0.00021 0.00047 -1.02722 D63 1.93867 0.00000 -0.00047 -0.00009 -0.00056 1.93811 D64 -1.23162 0.00000 -0.00016 -0.00029 -0.00046 -1.23207 D65 -2.16695 -0.00000 -0.00063 0.00012 -0.00051 -2.16746 D66 0.94595 -0.00000 -0.00032 -0.00009 -0.00041 0.94554 D67 -0.09979 -0.00000 -0.00077 0.00024 -0.00053 -0.10032 D68 3.01311 0.00000 -0.00046 0.00004 -0.00042 3.01268 D69 0.00143 -0.00000 -0.00006 -0.00012 -0.00018 0.00125 D70 -3.13959 -0.00000 0.00005 -0.00021 -0.00016 -3.13975 D71 3.13595 0.00000 -0.00040 0.00038 -0.00002 3.13593 D72 -0.00507 0.00000 -0.00029 0.00028 -0.00000 -0.00507 D73 3.13888 0.00000 -0.00011 0.00025 0.00015 3.13902 D74 0.00608 0.00000 -0.00005 0.00021 0.00016 0.00624 D75 0.00416 0.00000 0.00023 -0.00024 -0.00001 0.00415 D76 -3.12864 0.00000 0.00028 -0.00027 0.00001 -3.12863 D77 -3.13880 -0.00000 0.00025 -0.00023 0.00002 -3.13878 D78 0.00295 -0.00000 0.00016 -0.00016 0.00000 0.00295 D79 0.00223 -0.00000 0.00014 -0.00014 -0.00000 0.00223 D80 -3.13920 -0.00000 0.00005 -0.00007 -0.00002 -3.13922 D81 -0.00055 -0.00000 -0.00003 0.00005 0.00002 -0.00053 D82 -3.14134 0.00000 -0.00008 0.00010 0.00002 -3.14131 D83 3.13204 -0.00000 -0.00008 0.00009 0.00000 3.13205 D84 -0.00874 0.00000 -0.00013 0.00014 0.00000 -0.00874 D85 0.00190 0.00001 -0.00022 0.00036 0.00014 0.00204 D86 -3.13354 0.00000 -0.00021 0.00003 -0.00018 -3.13372 D87 3.13789 0.00000 0.00007 0.00006 0.00013 3.13802 D88 0.00245 -0.00000 0.00007 -0.00027 -0.00020 0.00225 D89 -3.03221 -0.00001 -0.00116 -0.00063 -0.00179 -3.03399 D90 0.11012 -0.00001 -0.00114 -0.00058 -0.00172 0.10840 D91 0.11520 -0.00001 -0.00145 -0.00031 -0.00177 0.11343 D92 -3.02565 -0.00001 -0.00143 -0.00027 -0.00170 -3.02735 D93 3.14159 -0.00000 0.00006 -0.00006 -0.00001 3.14158 D94 0.00176 0.00000 0.00008 -0.00007 0.00002 0.00178 D95 -0.00017 -0.00000 0.00015 -0.00014 0.00001 -0.00016 D96 -3.13999 0.00000 0.00017 -0.00014 0.00003 -3.13996 D97 3.14081 0.00000 -0.00011 0.00011 -0.00000 3.14081 D98 -0.00256 0.00000 -0.00014 0.00011 -0.00003 -0.00259 D99 -0.00157 0.00000 -0.00006 0.00006 -0.00000 -0.00158 D100 3.13824 -0.00000 -0.00009 0.00006 -0.00003 3.13821 D101 -3.13550 -0.00000 -0.00004 -0.00003 -0.00007 -3.13557 D102 0.01488 -0.00000 -0.00009 -0.00012 -0.00021 0.01467 D103 0.00536 -0.00000 -0.00007 -0.00007 -0.00014 0.00522 D104 -3.12745 -0.00000 -0.00011 -0.00016 -0.00027 -3.12772 D105 3.13645 0.00000 0.00001 0.00004 0.00006 3.13651 D106 -0.00318 0.00000 0.00003 0.00002 0.00006 -0.00313 D107 -0.00442 0.00000 0.00004 0.00009 0.00012 -0.00430 D108 3.13912 0.00000 0.00006 0.00007 0.00012 3.13925 D109 -0.00264 0.00000 0.00005 0.00001 0.00006 -0.00258 D110 -3.14010 -0.00000 0.00001 -0.00002 -0.00001 -3.14012 D111 3.13030 0.00000 0.00009 0.00010 0.00019 3.13049 D112 -0.00716 0.00000 0.00005 0.00007 0.00012 -0.00704 D113 0.00079 -0.00000 0.00001 -0.00004 -0.00003 0.00076 D114 -3.13959 -0.00000 -0.00002 -0.00001 -0.00003 -3.13962 D115 3.14039 -0.00000 -0.00001 -0.00002 -0.00003 3.14036 D116 0.00001 -0.00000 -0.00004 0.00001 -0.00003 -0.00002 D117 -0.00109 0.00000 0.00000 0.00004 0.00004 -0.00105 D118 -3.14096 0.00000 -0.00001 0.00000 -0.00001 -3.14097 D119 3.13639 0.00000 0.00004 0.00007 0.00011 3.13650 D120 -0.00347 0.00000 0.00003 0.00003 0.00006 -0.00341 D121 0.00201 -0.00000 -0.00003 -0.00002 -0.00005 0.00196 D122 -3.14131 -0.00000 -0.00002 0.00001 -0.00000 -3.14131 D123 -3.14079 -0.00000 -0.00000 -0.00005 -0.00005 -3.14084 D124 -0.00093 -0.00000 0.00001 -0.00001 -0.00000 -0.00093 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.009469 0.000006 NO RMS Displacement 0.001971 0.000004 NO Predicted change in Energy=-2.597702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743659 -1.729973 2.574329 2 9 0 -3.567747 -1.089650 1.753629 3 9 0 -7.014153 -1.105179 -1.411112 4 8 0 -0.869544 0.258317 -1.273686 5 7 0 -2.105778 2.040997 0.702145 6 7 0 1.543518 -1.028254 0.243080 7 7 0 -1.795903 2.733752 -0.415571 8 7 0 -3.463765 3.759553 0.703602 9 7 0 8.629830 0.990552 -1.660779 10 6 0 -1.554932 -0.221280 -0.145987 11 6 0 -0.890227 -1.575140 0.261929 12 6 0 -1.416680 0.803101 1.005138 13 6 0 -3.035434 -0.462271 -0.472171 14 6 0 -0.804446 -2.530591 -0.931415 15 6 0 0.472588 -1.397087 0.876090 16 6 0 -3.968131 -0.881418 0.477417 17 6 0 -3.517051 -0.273970 -1.769875 18 6 0 2.644831 -0.978787 1.067937 19 6 0 -5.305647 -1.104062 0.194419 20 6 0 -4.850886 -0.484906 -2.105489 21 6 0 -3.102451 2.664502 1.351706 22 6 0 2.396943 -1.326948 2.373327 23 6 0 -5.725305 -0.896737 -1.111568 24 6 0 3.938104 -0.567019 0.502598 25 6 0 -2.640519 3.752356 -0.370086 26 6 0 5.123223 -0.616117 1.251829 27 6 0 3.996133 -0.110208 -0.822312 28 6 0 6.329603 -0.216490 0.701074 29 6 0 5.198111 0.291089 -1.383721 30 6 0 6.374980 0.241663 -0.623959 31 6 0 7.618115 0.654242 -1.196224 32 1 0 -1.537137 -2.016759 1.026615 33 1 0 -0.355431 1.023298 1.147030 34 1 0 -1.831148 0.414598 1.935421 35 1 0 -0.144113 -2.118182 -1.695475 36 1 0 -1.793450 -2.691772 -1.368029 37 1 0 -0.407643 -3.497170 -0.609973 38 1 0 -1.047225 1.217128 -1.335254 39 1 0 -2.809100 0.039742 -2.528707 40 1 0 -5.992546 -1.427360 0.967297 41 1 0 -5.212408 -0.335519 -3.116570 42 1 0 -3.520448 2.295128 2.277918 43 1 0 3.079853 -1.362856 3.209974 44 1 0 -2.653100 4.513098 -1.138469 45 1 0 5.110216 -0.977335 2.275051 46 1 0 3.080174 -0.074601 -1.401521 47 1 0 7.240961 -0.259402 1.287968 48 1 0 5.233101 0.644747 -2.408795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435289 0.000000 3 F 8.744013 4.679053 0.000000 4 O 4.622006 4.273400 6.295572 0.000000 5 N 5.083756 3.611637 6.201325 2.934302 0.000000 6 N 2.562597 5.330155 8.716421 3.127094 4.790449 7 N 5.942534 4.739542 6.554283 2.778899 1.351007 8 N 7.164979 4.962674 6.383016 4.785217 2.190335 9 N 9.355698 12.836133 15.785710 9.535415 11.042650 10 C 3.867790 2.900695 5.673175 1.404092 2.478034 11 C 2.835622 3.103221 6.365721 2.391674 3.840286 12 C 3.680474 2.961391 6.388389 2.406073 1.448809 13 C 5.016949 2.373004 4.138255 2.419245 2.917126 14 C 3.915081 4.113588 6.389239 2.810586 5.026071 15 C 1.751659 4.145950 7.833760 3.027081 4.301006 16 C 5.226668 1.353656 3.590941 3.737191 3.472661 17 C 6.256652 3.617040 3.612388 2.745691 3.669011 18 C 2.539281 6.251287 9.972845 4.400507 5.641026 19 C 6.530685 2.334874 2.344510 4.867280 4.515345 20 C 7.399313 4.111562 2.355127 4.134653 4.668898 21 C 5.966472 3.804169 6.094676 4.203366 1.343148 22 C 1.713528 6.001488 10.145929 5.146232 5.866037 23 C 7.491837 3.591883 1.339517 4.993880 5.002080 24 C 3.981081 7.627321 11.131210 5.191324 6.585596 25 C 7.083655 5.367954 6.618765 4.020094 2.089109 26 C 4.708531 8.718315 12.435689 6.561717 7.721455 27 C 4.973871 8.050283 11.070820 4.900445 6.647177 28 C 6.082967 9.991388 13.539089 7.480164 8.732233 29 C 6.292296 9.412209 12.291856 6.068742 7.794857 30 C 6.769651 10.309372 13.479707 7.273621 8.770371 31 C 8.195101 11.698987 14.739234 8.497242 10.004048 32 H 2.771227 2.347649 6.063925 3.303488 4.110233 33 H 3.290240 3.892491 7.443996 2.590246 2.073005 34 H 3.411307 2.304688 6.353940 3.353725 2.059506 35 H 4.378364 4.967440 6.950143 2.520298 5.186085 36 H 4.785830 3.931879 5.456636 3.092818 5.175159 37 H 3.819459 4.622664 7.071734 3.841555 5.939411 38 H 5.213206 4.606023 6.403366 0.977078 2.439321 39 H 6.464903 4.493270 4.499149 2.320501 3.864982 40 H 6.931854 2.571384 2.608508 5.840262 5.216011 41 H 8.354973 5.195426 2.597547 4.754926 5.466403 42 H 5.871278 3.425469 6.113674 4.877478 2.132824 43 H 2.448799 6.810739 11.104494 6.191054 6.690754 44 H 8.018652 6.371153 7.117455 4.615465 3.130288 45 H 4.441042 8.694340 12.672982 7.062429 7.978404 46 H 4.899688 7.428334 10.146804 3.965785 5.982914 47 H 6.784706 10.850545 14.533020 8.521174 9.643472 48 H 7.115188 9.888823 12.411802 6.219331 8.092379 6 7 8 9 10 6 N 0.000000 7 N 5.073287 0.000000 8 N 6.943202 2.255344 0.000000 9 N 7.610262 10.643552 12.629834 0.000000 10 C 3.225364 2.977072 4.495828 10.367859 0.000000 11 C 2.494504 4.454863 5.939454 10.045450 1.562423 12 C 3.563336 2.426857 3.608613 10.395894 1.547113 13 C 4.668910 3.428440 4.403374 11.815323 1.535044 14 C 3.024795 5.381671 7.022191 10.096335 2.552066 15 C 1.297547 4.886540 6.489651 8.870013 2.556952 16 C 5.518582 4.311086 4.673773 12.914519 2.578361 17 C 5.498207 3.720602 4.731832 12.213011 2.547489 18 C 1.376854 5.975270 7.739480 6.866179 4.436827 19 C 6.849757 5.236335 5.225566 14.213609 3.868209 20 C 6.833696 4.748526 5.275464 13.568510 3.843496 21 C 6.037427 2.198893 1.322771 12.227985 3.600783 22 C 2.314196 6.468940 7.937781 7.777769 4.815263 23 C 7.395143 5.394910 5.485475 14.489078 4.333659 24 C 2.452372 6.679593 8.575971 5.396158 5.541989 25 C 6.382505 1.324009 1.352993 11.675368 4.125348 26 C 3.741888 7.866140 9.653155 4.833318 6.834292 27 C 2.827223 6.465387 8.541284 4.835892 5.593216 28 C 4.875996 8.716345 10.569720 3.510889 7.929907 29 C 4.212268 7.471288 9.561132 3.513219 6.884627 30 C 5.070254 8.545014 10.532752 2.592331 7.957781 31 C 6.465533 9.672513 11.664491 1.162964 9.274390 32 H 3.328889 4.971339 6.097705 10.937698 2.144541 33 H 2.938026 2.728064 4.164788 9.413808 2.158626 34 H 4.041560 3.302557 3.920656 11.076843 2.193831 35 H 2.791780 5.282786 7.164037 9.308465 2.826581 36 H 4.061812 5.508493 6.978625 11.058480 2.766516 37 H 3.260410 6.386661 7.982818 10.144938 3.501858 38 H 3.774233 1.925223 4.057156 9.685180 1.934203 39 H 5.269601 3.570659 4.971257 11.511145 2.705259 40 H 7.581295 6.069514 5.776533 15.052142 4.731433 41 H 7.576917 5.328070 5.866948 13.981608 4.713231 42 H 6.389772 3.228209 2.150866 12.839179 4.008850 43 H 3.357788 7.328012 8.679856 7.750162 5.834972 44 H 7.087091 2.103198 2.149008 11.831553 4.960375 45 H 4.105220 8.288914 9.920721 5.634804 7.131426 46 H 2.444479 5.712711 7.871176 5.656894 4.804382 47 H 5.843269 9.670880 11.449220 3.490910 8.912094 48 H 4.841941 7.598932 9.748051 3.495266 7.207474 11 12 13 14 15 11 C 0.000000 12 C 2.546673 0.000000 13 C 2.525726 2.530608 0.000000 14 C 1.531115 3.903661 3.076712 0.000000 15 C 1.505377 2.902898 3.872713 2.486507 0.000000 16 C 3.162464 3.102580 1.395467 3.835816 4.488301 17 C 3.566717 3.643122 1.396942 3.626786 4.917290 18 C 3.674495 4.435644 5.907971 4.278201 2.220454 19 C 4.440991 4.406654 2.451552 4.854204 5.825679 20 C 4.741318 4.809235 2.442152 4.683691 6.169381 21 C 4.904703 2.535103 3.620460 6.122292 5.431724 22 C 3.914726 4.577419 6.193160 4.755939 2.439216 23 C 5.071952 5.092558 2.798749 5.188139 6.528017 24 C 4.938320 5.550089 7.042114 5.329520 3.583058 25 C 5.643153 3.476654 4.234319 6.569754 6.145011 26 C 6.169377 6.696668 8.340236 6.600683 4.730698 27 C 5.215181 5.785521 7.049076 5.377333 4.117766 28 C 7.359669 7.819010 9.441442 7.675593 5.977379 29 C 6.577145 7.051543 8.318036 6.648093 5.503385 30 C 7.541141 7.979921 9.437926 7.702212 6.306654 31 C 8.915617 9.300304 10.736337 9.008485 7.717576 32 H 1.094653 2.822514 2.628247 2.152845 2.108470 33 H 2.796656 1.093100 3.465709 4.141457 2.572409 34 H 2.764952 1.090021 2.831202 4.236390 3.116342 35 H 2.164027 4.176917 3.549401 1.090829 2.741030 36 H 2.172428 4.241229 2.704767 1.093042 3.441977 37 H 2.165017 4.703092 4.016825 1.093185 2.719106 38 H 3.220622 2.405276 2.741945 3.777225 3.746198 39 H 3.752009 3.874224 2.128986 3.629957 4.942327 40 H 5.152965 5.090673 3.427533 5.633703 6.465849 41 H 5.624248 5.717735 3.427554 5.387335 7.027620 42 H 5.095218 2.876101 3.924472 6.400316 5.616219 43 H 4.949501 5.456324 7.194858 5.796764 3.499431 44 H 6.491184 4.459581 5.034325 7.285186 6.982740 45 H 6.357307 6.883531 8.611860 6.904871 4.862188 46 H 4.558812 5.175332 6.197954 4.619865 3.706209 47 H 8.300611 8.727179 10.428017 8.649423 6.875670 48 H 7.039588 7.476603 8.564149 6.979784 6.133680 16 17 18 19 20 16 C 0.000000 17 C 2.371241 0.000000 18 C 6.639990 6.820464 0.000000 19 C 1.385137 2.783267 7.999301 0.000000 20 C 2.758238 1.391491 8.154773 2.424817 0.000000 21 C 3.753310 4.307061 6.810678 4.516133 4.992793 22 C 6.656361 7.297273 1.373574 8.007946 8.561533 23 C 2.369127 2.386963 8.649632 1.387335 1.386395 24 C 7.912524 7.799316 1.470278 9.264465 9.168162 25 C 4.894147 4.351898 7.237855 5.568335 5.084459 26 C 9.128134 9.159809 2.511529 10.493690 10.524812 27 C 8.106390 7.574471 2.480623 9.409813 8.947440 28 C 10.321603 10.152117 3.780639 11.680048 11.530489 29 C 9.426484 8.741994 3.760645 10.712885 10.104725 30 C 10.462041 9.971523 4.273877 11.786338 11.346493 31 C 11.806796 11.188501 5.703224 13.116750 12.553900 32 H 2.738676 3.844180 4.309054 3.965757 4.810153 33 H 4.138590 4.493003 3.607793 5.471541 5.750015 34 H 2.893464 4.128633 4.767435 4.172476 5.124146 35 H 4.568824 3.844914 4.088138 5.589416 4.998941 36 H 3.378208 2.996339 5.344772 4.159038 3.842138 37 H 4.549907 4.626317 4.298282 5.510395 5.572496 38 H 4.027576 2.917586 4.922261 5.085467 4.237690 39 H 3.350921 1.084176 6.612005 3.867357 2.150177 40 H 2.153205 3.866587 8.649603 1.083372 3.410810 41 H 3.842261 2.166013 8.925250 3.400294 1.084112 42 H 3.678678 4.794258 7.084719 4.368340 5.358443 43 H 7.574479 8.336888 2.219251 8.914996 9.587573 44 H 5.782837 4.905212 7.943368 6.353352 5.544856 45 H 9.255111 9.554364 2.745041 10.622396 10.892895 46 H 7.338935 6.610507 2.665577 8.598186 7.972806 47 H 11.255561 11.184160 4.657289 12.622467 12.561018 48 H 9.763302 8.821417 4.628463 10.995465 10.151596 21 22 23 24 25 21 C 0.000000 22 C 6.871588 0.000000 23 C 5.062559 8.848755 0.000000 24 C 7.793146 2.540136 9.802842 0.000000 25 C 2.088390 7.661701 5.628477 7.918135 0.000000 26 C 8.856306 3.032432 11.106527 1.402949 9.054825 27 C 7.925608 3.774913 9.757491 1.402652 7.692143 28 C 9.883678 4.415355 12.209390 2.425187 9.867229 29 C 9.056212 4.957821 10.991179 2.425318 8.628554 30 C 9.979735 5.221977 12.163495 2.803830 9.678256 31 C 11.201055 6.627778 13.433523 4.233197 10.748041 32 H 4.946726 4.215028 4.833944 5.688111 6.037459 33 H 3.206488 3.821390 6.133787 4.623726 3.869241 34 H 2.649341 4.593636 5.115486 6.025016 4.136553 35 H 6.396182 4.861909 5.743046 4.888980 6.515513 36 H 6.148180 5.780993 4.329827 6.392537 6.575728 37 H 7.005453 4.634182 5.940654 5.358088 7.589394 38 H 3.679483 5.664643 5.138374 5.604854 3.146031 39 H 4.693935 7.280155 3.374837 7.421706 4.297856 40 H 5.024317 8.507087 2.162096 9.978674 6.313013 41 H 5.780790 9.435259 2.144309 9.842959 5.555943 42 H 1.081216 6.938591 5.151506 8.183743 3.147970 43 H 7.608788 1.080571 9.819561 2.949548 8.467873 44 H 3.133719 8.481849 6.221373 8.482019 1.081341 45 H 9.031249 2.737470 11.352717 2.164207 9.457305 46 H 7.301219 4.035424 8.848527 2.145737 6.959582 47 H 10.748928 5.077615 13.201819 3.408856 10.792914 48 H 9.364945 5.899157 11.142065 3.409047 8.706747 26 27 28 29 30 26 C 0.000000 27 C 2.414196 0.000000 28 C 1.385058 2.788743 0.000000 29 C 2.788325 1.385991 2.425754 0.000000 30 C 2.412730 2.412897 1.402739 1.401678 0.000000 31 C 3.719040 3.720611 2.453197 2.454272 1.429368 32 H 6.809767 6.137634 8.076667 7.516612 8.392048 33 H 5.719643 4.909099 6.813636 6.146760 7.003270 34 H 7.063494 6.468208 8.277665 7.774474 8.597725 35 H 6.219939 4.683589 7.160229 5.868658 7.015383 36 H 7.681951 6.362511 8.740263 7.601292 8.711024 37 H 6.508245 5.559662 7.607377 6.809851 7.744872 38 H 6.937451 5.240266 7.785852 6.313804 7.519748 39 H 8.811603 7.017511 9.696032 8.092564 9.381693 40 H 11.148964 10.232854 12.384363 11.563354 12.580678 41 H 11.224390 9.492713 12.157574 10.572337 11.866500 42 H 9.178304 8.479155 10.286796 9.666284 10.514615 43 H 2.926997 4.320652 4.262583 5.322085 5.303903 44 H 9.617358 8.104764 10.317067 8.917792 10.000805 45 H 1.085186 3.403931 2.131476 3.873401 3.389667 46 H 3.392279 1.084311 3.872961 2.149350 3.400055 47 H 2.147875 3.873558 1.084832 3.407961 2.157882 48 H 3.873244 2.148714 3.408127 1.084931 2.156850 31 32 33 34 35 31 C 0.000000 32 H 9.792543 0.000000 33 H 8.318922 3.263874 0.000000 34 H 9.957570 2.612253 1.780398 0.000000 35 H 8.257589 3.059506 4.241861 4.737559 0.000000 36 H 9.990139 2.501132 4.711174 4.534726 1.776665 37 H 9.054871 2.479071 4.850197 4.879275 1.774646 38 H 8.684716 4.034410 2.584160 3.457731 3.474143 39 H 10.529954 4.299697 4.527573 4.585340 3.528890 40 H 13.937862 4.494616 6.149398 4.652667 6.463108 41 H 13.011136 5.787932 6.604157 6.125211 5.557429 42 H 11.782604 4.908325 3.593577 2.550967 6.831164 43 H 6.639208 5.148907 4.663758 5.376035 5.918437 44 H 10.972326 6.969361 4.762509 5.188652 7.111902 45 H 4.582722 6.842975 5.928597 7.087691 6.683905 46 H 4.600681 5.566631 4.416319 5.957817 3.828663 47 H 2.673612 8.956094 7.705216 9.120123 8.178956 48 H 2.675577 8.044984 6.634672 8.296312 6.087449 36 37 38 39 40 36 H 0.000000 37 H 1.773070 0.000000 38 H 3.979627 4.812453 0.000000 39 H 3.136860 4.685966 2.432030 0.000000 40 H 4.968390 6.161415 6.062282 4.950633 0.000000 41 H 4.505397 6.274140 4.788794 2.502458 4.298686 42 H 6.414408 7.181935 4.509316 5.356905 4.656814 43 H 6.817126 5.595526 6.659444 8.341433 9.345704 44 H 7.259604 8.335813 3.671644 4.687004 7.132685 45 H 7.991992 6.717120 7.467533 9.318052 11.188569 46 H 5.531990 4.950292 4.325318 5.997263 9.473938 47 H 9.725807 8.519769 8.817906 10.754544 13.288818 48 H 7.847800 7.225595 6.397078 8.065816 11.904065 41 42 43 44 45 41 H 0.000000 42 H 6.235666 0.000000 43 H 10.480561 7.603522 0.000000 44 H 5.828553 4.164540 9.289916 0.000000 45 H 11.663536 9.230243 2.268278 10.102774 0.000000 46 H 8.472095 7.919729 4.788057 7.347558 4.295716 47 H 13.209548 11.104664 4.714503 11.249746 2.455572 48 H 10.515252 10.065468 6.343304 8.875247 4.958291 46 47 48 46 H 0.000000 47 H 4.957787 0.000000 48 H 2.483376 4.302911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741399 0.0626904 0.0596309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6899158874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000007 -0.000083 -0.000163 Rot= 1.000000 -0.000035 0.000006 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3501 3073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 820 240. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101408 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 0.000019769 -0.000001930 0.000033335 2 9 -0.000003579 0.000003240 -0.000008595 3 9 -0.000003462 -0.000002496 -0.000004455 4 8 0.000019965 -0.000063315 -0.000012693 5 7 -0.000011920 -0.000019604 -0.000037481 6 7 0.000000780 0.000013370 -0.000036782 7 7 -0.000021749 0.000000109 0.000032151 8 7 -0.000059523 0.000038128 -0.000001638 9 7 0.000039389 -0.000005256 -0.000014572 10 6 0.000016302 0.000015667 -0.000029452 11 6 -0.000012430 -0.000017057 0.000022067 12 6 0.000017483 -0.000015191 0.000038668 13 6 0.000003010 -0.000013599 0.000034202 14 6 0.000002964 0.000011748 0.000005626 15 6 -0.000011750 0.000006829 -0.000021257 16 6 0.000001557 0.000004195 -0.000006756 17 6 -0.000010946 -0.000002894 -0.000014928 18 6 0.000010784 -0.000005923 0.000009079 19 6 0.000007887 -0.000004943 0.000012095 20 6 0.000017494 0.000011529 -0.000010447 21 6 0.000032879 0.000028091 0.000005788 22 6 -0.000017642 -0.000007490 -0.000010850 23 6 -0.000006275 0.000001453 0.000010645 24 6 -0.000018347 0.000002882 0.000004872 25 6 0.000021162 -0.000001884 0.000027491 26 6 -0.000001653 -0.000009817 0.000032742 27 6 0.000009858 0.000000727 -0.000016998 28 6 0.000039146 -0.000001016 0.000011729 29 6 -0.000012578 0.000009751 -0.000039510 30 6 0.000010041 -0.000013397 0.000005361 31 6 -0.000069716 0.000015829 0.000023300 32 1 0.000001645 0.000010669 -0.000015324 33 1 -0.000000985 -0.000005615 0.000017520 34 1 -0.000001484 0.000003911 -0.000006586 35 1 0.000002828 -0.000004813 -0.000013452 36 1 0.000005954 0.000002869 0.000003498 37 1 -0.000000988 0.000005605 0.000000258 38 1 -0.000013741 0.000018966 -0.000009079 39 1 -0.000007562 -0.000000843 -0.000004279 40 1 -0.000002747 -0.000001462 0.000002036 41 1 -0.000000344 0.000001811 -0.000004581 42 1 0.000009093 -0.000007155 -0.000012688 43 1 -0.000004404 -0.000006576 0.000003057 44 1 0.000000570 -0.000005653 0.000005780 45 1 0.000004948 0.000009494 -0.000013209 46 1 0.000010144 0.000004874 -0.000000551 47 1 -0.000006685 -0.000002996 0.000002625 48 1 -0.000005144 -0.000000820 0.000002236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069716 RMS 0.000017438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078858 RMS 0.000013861 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.42D-07 DEPred=-2.60D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.92D-03 DXMaxT set to 2.64D-01 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00244 0.00355 0.00450 0.00695 0.00737 Eigenvalues --- 0.00971 0.01150 0.01259 0.01481 0.01619 Eigenvalues --- 0.01687 0.01694 0.01773 0.01793 0.01946 Eigenvalues --- 0.01975 0.02062 0.02066 0.02128 0.02135 Eigenvalues --- 0.02157 0.02170 0.02171 0.02172 0.02182 Eigenvalues --- 0.02204 0.02209 0.02227 0.02236 0.02261 Eigenvalues --- 0.02265 0.02273 0.02374 0.02476 0.02508 Eigenvalues --- 0.02554 0.02678 0.02869 0.03861 0.04866 Eigenvalues --- 0.04893 0.05358 0.05613 0.05690 0.05816 Eigenvalues --- 0.05850 0.06639 0.07842 0.09358 0.12815 Eigenvalues --- 0.14580 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16010 0.16048 0.16101 0.16222 0.16965 Eigenvalues --- 0.17880 0.18759 0.20094 0.21952 0.22289 Eigenvalues --- 0.22567 0.23122 0.23283 0.23636 0.24195 Eigenvalues --- 0.24263 0.24660 0.24935 0.24984 0.24996 Eigenvalues --- 0.25000 0.25047 0.25155 0.25314 0.26024 Eigenvalues --- 0.26851 0.27528 0.28873 0.29398 0.29586 Eigenvalues --- 0.31502 0.32633 0.33261 0.34221 0.34426 Eigenvalues --- 0.34457 0.34487 0.34567 0.34819 0.35061 Eigenvalues --- 0.35382 0.35399 0.35461 0.35479 0.35489 Eigenvalues --- 0.35534 0.35612 0.35768 0.35865 0.35962 Eigenvalues --- 0.36304 0.41096 0.41514 0.41598 0.42259 Eigenvalues --- 0.42839 0.43153 0.44826 0.45617 0.45940 Eigenvalues --- 0.46617 0.46894 0.47180 0.47494 0.47558 Eigenvalues --- 0.47851 0.48047 0.48559 0.49354 0.52691 Eigenvalues --- 0.52871 0.53232 0.55249 0.56303 0.60328 Eigenvalues --- 0.62644 0.65170 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.26824283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20846 0.34138 -0.25620 -0.12078 -0.06030 RFO-DIIS coefs: -0.03652 -0.02841 -0.04763 Iteration 1 RMS(Cart)= 0.00162530 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000157 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 3.31016 0.00002 -0.00020 0.00016 -0.00005 3.31011 R2 3.23810 -0.00002 0.00010 -0.00010 -0.00000 3.23810 R3 2.55804 -0.00001 -0.00002 -0.00001 -0.00003 2.55801 R4 2.53132 0.00000 0.00001 -0.00001 -0.00000 2.53132 R5 2.65335 0.00001 0.00009 -0.00007 0.00003 2.65338 R6 1.84641 0.00002 0.00004 0.00001 0.00005 1.84646 R7 2.55303 -0.00004 0.00007 -0.00011 -0.00004 2.55299 R8 2.73785 0.00004 0.00010 -0.00000 0.00010 2.73795 R9 2.53818 0.00002 -0.00007 0.00008 0.00001 2.53819 R10 2.45201 0.00002 -0.00002 0.00005 0.00003 2.45203 R11 2.60188 0.00002 -0.00011 0.00010 -0.00000 2.60187 R12 2.50201 0.00001 0.00001 -0.00000 0.00000 2.50202 R13 2.49967 0.00002 0.00001 -0.00001 0.00000 2.49968 R14 2.55679 0.00000 -0.00010 0.00008 -0.00003 2.55676 R15 2.19768 0.00004 -0.00004 0.00005 0.00001 2.19769 R16 2.95255 -0.00002 -0.00004 0.00002 -0.00002 2.95253 R17 2.92362 0.00005 -0.00007 0.00016 0.00008 2.92370 R18 2.90081 0.00000 -0.00013 0.00017 0.00004 2.90085 R19 2.89339 -0.00001 -0.00002 0.00003 0.00001 2.89340 R20 2.84475 -0.00001 0.00004 -0.00002 0.00002 2.84477 R21 2.06859 -0.00002 0.00009 -0.00011 -0.00003 2.06857 R22 2.06566 0.00000 0.00001 -0.00000 0.00001 2.06567 R23 2.05984 -0.00001 0.00007 -0.00008 -0.00001 2.05983 R24 2.63705 -0.00001 0.00000 0.00004 0.00005 2.63710 R25 2.63984 0.00002 -0.00013 0.00013 -0.00001 2.63983 R26 2.06137 0.00001 -0.00004 0.00004 0.00000 2.06137 R27 2.06555 -0.00001 0.00003 -0.00005 -0.00002 2.06553 R28 2.06582 -0.00000 0.00002 -0.00003 -0.00001 2.06581 R29 2.61753 -0.00000 -0.00001 -0.00002 -0.00003 2.61750 R30 2.62954 -0.00001 0.00006 -0.00005 0.00001 2.62955 R31 2.04880 -0.00000 0.00001 -0.00001 0.00000 2.04880 R32 2.59568 0.00000 0.00002 -0.00002 0.00001 2.59569 R33 2.77842 0.00000 0.00001 0.00002 0.00003 2.77845 R34 2.62168 0.00001 -0.00000 0.00004 0.00004 2.62172 R35 2.04728 0.00000 -0.00002 0.00003 0.00001 2.04729 R36 2.61991 0.00002 -0.00007 0.00006 -0.00001 2.61989 R37 2.04868 0.00000 -0.00002 0.00003 0.00001 2.04869 R38 2.04320 -0.00001 0.00005 -0.00006 -0.00001 2.04319 R39 2.04198 0.00000 -0.00002 0.00002 0.00000 2.04199 R40 2.65119 0.00002 -0.00006 0.00009 0.00003 2.65122 R41 2.65063 0.00002 -0.00011 0.00016 0.00005 2.65068 R42 2.04344 -0.00001 0.00003 -0.00004 -0.00001 2.04343 R43 2.61738 0.00001 -0.00002 -0.00000 -0.00003 2.61735 R44 2.05070 -0.00002 0.00005 -0.00006 -0.00001 2.05069 R45 2.61914 -0.00001 0.00005 -0.00007 -0.00002 2.61912 R46 2.04905 -0.00001 0.00003 -0.00005 -0.00002 2.04903 R47 2.65079 0.00001 -0.00006 0.00010 0.00004 2.65084 R48 2.05003 -0.00000 0.00001 -0.00001 0.00001 2.05004 R49 2.64879 0.00002 -0.00008 0.00009 0.00001 2.64880 R50 2.05022 -0.00000 0.00001 0.00000 0.00001 2.05023 R51 2.70111 -0.00003 0.00009 -0.00013 -0.00004 2.70107 A1 1.56168 -0.00001 0.00004 -0.00003 0.00001 1.56169 A2 1.87237 0.00000 -0.00004 -0.00018 -0.00022 1.87215 A3 2.09676 0.00004 0.00021 -0.00001 0.00020 2.09696 A4 1.90950 -0.00003 -0.00009 0.00006 -0.00003 1.90947 A5 2.27632 -0.00002 -0.00009 -0.00003 -0.00012 2.27620 A6 1.95857 -0.00002 0.00007 -0.00009 -0.00002 1.95855 A7 1.79236 0.00001 0.00018 -0.00018 -0.00000 1.79236 A8 1.79078 -0.00005 0.00022 -0.00028 -0.00006 1.79071 A9 1.87339 -0.00002 0.00002 -0.00017 -0.00015 1.87324 A10 1.90477 0.00005 -0.00005 0.00015 0.00010 1.90487 A11 1.93238 -0.00001 0.00011 -0.00003 0.00009 1.93246 A12 1.91927 -0.00003 0.00020 -0.00023 -0.00004 1.91924 A13 1.90684 0.00002 -0.00015 0.00011 -0.00004 1.90680 A14 1.92649 -0.00001 -0.00012 0.00016 0.00004 1.92653 A15 1.94022 0.00001 -0.00012 0.00012 -0.00000 1.94022 A16 1.97052 -0.00001 0.00007 -0.00009 -0.00002 1.97051 A17 1.85515 -0.00000 0.00012 -0.00014 -0.00002 1.85513 A18 1.91885 -0.00000 0.00007 -0.00004 0.00002 1.91887 A19 1.90267 0.00000 -0.00004 0.00008 0.00004 1.90271 A20 1.87311 0.00001 -0.00010 0.00008 -0.00002 1.87309 A21 1.94725 0.00008 0.00006 0.00012 0.00018 1.94743 A22 1.89315 -0.00002 0.00015 -0.00004 0.00011 1.89326 A23 1.87776 -0.00003 -0.00012 -0.00008 -0.00020 1.87756 A24 1.89306 -0.00001 -0.00008 0.00011 0.00003 1.89310 A25 1.94447 -0.00002 -0.00007 -0.00002 -0.00009 1.94438 A26 1.90728 0.00001 0.00008 -0.00010 -0.00003 1.90726 A27 2.14980 -0.00000 -0.00022 0.00016 -0.00006 2.14974 A28 2.10453 0.00000 0.00013 -0.00008 0.00005 2.10458 A29 2.02884 -0.00000 0.00009 -0.00008 0.00001 2.02885 A30 1.92188 0.00002 -0.00019 0.00023 0.00004 1.92192 A31 1.93120 -0.00001 0.00001 -0.00005 -0.00004 1.93117 A32 1.92081 -0.00001 0.00007 -0.00009 -0.00003 1.92079 A33 1.90042 -0.00000 0.00002 -0.00002 -0.00000 1.90042 A34 1.89707 -0.00000 0.00005 -0.00003 0.00002 1.89709 A35 1.89178 0.00000 0.00004 -0.00004 0.00000 1.89178 A36 1.98152 0.00001 -0.00002 0.00003 0.00001 1.98153 A37 2.10965 -0.00001 0.00009 -0.00006 0.00003 2.10968 A38 2.19171 0.00001 -0.00007 0.00003 -0.00004 2.19167 A39 2.08296 -0.00000 -0.00008 0.00009 0.00001 2.08297 A40 2.04149 -0.00000 0.00015 -0.00014 0.00001 2.04150 A41 2.15874 0.00001 -0.00007 0.00006 -0.00002 2.15872 A42 2.13424 0.00000 -0.00005 0.00005 0.00000 2.13425 A43 2.05338 0.00001 -0.00001 0.00005 0.00003 2.05342 A44 2.09553 -0.00001 0.00006 -0.00009 -0.00004 2.09549 A45 1.99972 0.00000 -0.00002 0.00002 0.00000 1.99972 A46 2.07520 0.00001 -0.00010 0.00014 0.00004 2.07524 A47 2.20825 -0.00002 0.00012 -0.00016 -0.00004 2.20822 A48 2.04924 -0.00000 0.00001 -0.00001 0.00000 2.04925 A49 2.11116 0.00000 0.00001 0.00001 0.00002 2.11119 A50 2.12278 0.00000 -0.00003 -0.00000 -0.00003 2.12275 A51 2.06769 -0.00000 0.00000 -0.00002 -0.00001 2.06768 A52 2.12200 -0.00000 -0.00001 0.00001 -0.00000 2.12199 A53 2.09350 0.00000 0.00000 0.00001 0.00002 2.09351 A54 1.92840 0.00004 -0.00006 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D61 1.06314 -0.00000 0.00039 -0.00019 0.00020 1.06334 D62 -1.02722 -0.00000 0.00029 -0.00005 0.00024 -1.02698 D63 1.93811 -0.00000 -0.00056 -0.00008 -0.00064 1.93747 D64 -1.23207 -0.00000 -0.00047 -0.00009 -0.00056 -1.23263 D65 -2.16746 -0.00000 -0.00061 -0.00003 -0.00064 -2.16810 D66 0.94554 -0.00000 -0.00052 -0.00003 -0.00055 0.94499 D67 -0.10032 0.00000 -0.00068 0.00009 -0.00059 -0.10091 D68 3.01268 0.00000 -0.00059 0.00008 -0.00051 3.01218 D69 0.00125 0.00000 -0.00003 -0.00008 -0.00011 0.00114 D70 -3.13975 0.00000 -0.00001 -0.00003 -0.00004 -3.13980 D71 3.13593 0.00000 -0.00017 0.00006 -0.00011 3.13581 D72 -0.00507 0.00000 -0.00015 0.00011 -0.00004 -0.00512 D73 3.13902 0.00000 -0.00007 0.00013 0.00006 3.13908 D74 0.00624 0.00000 -0.00003 0.00008 0.00005 0.00629 D75 0.00415 0.00000 0.00007 -0.00001 0.00006 0.00421 D76 -3.12863 0.00000 0.00012 -0.00006 0.00005 -3.12858 D77 -3.13878 -0.00000 0.00013 -0.00007 0.00006 -3.13872 D78 0.00295 -0.00000 0.00007 -0.00003 0.00005 0.00300 D79 0.00223 -0.00000 0.00011 -0.00012 -0.00000 0.00222 D80 -3.13922 -0.00000 0.00005 -0.00007 -0.00002 -3.13924 D81 -0.00053 -0.00000 0.00005 -0.00008 -0.00003 -0.00056 D82 -3.14131 0.00000 -0.00004 0.00004 -0.00000 -3.14131 D83 3.13205 -0.00000 0.00000 -0.00002 -0.00002 3.13203 D84 -0.00874 0.00000 -0.00009 0.00010 0.00001 -0.00873 D85 0.00204 -0.00000 -0.00020 0.00019 -0.00001 0.00203 D86 -3.13372 -0.00000 -0.00031 0.00007 -0.00024 -3.13396 D87 3.13802 -0.00000 0.00011 -0.00004 0.00007 3.13809 D88 0.00225 -0.00000 -0.00001 -0.00015 -0.00016 0.00209 D89 -3.03399 -0.00001 -0.00128 -0.00047 -0.00175 -3.03575 D90 0.10840 -0.00001 -0.00121 -0.00055 -0.00176 0.10664 D91 0.11343 -0.00001 -0.00160 -0.00024 -0.00183 0.11160 D92 -3.02735 -0.00001 -0.00153 -0.00032 -0.00185 -3.02920 D93 3.14158 -0.00000 0.00008 -0.00010 -0.00002 3.14156 D94 0.00178 0.00000 0.00002 0.00002 0.00004 0.00182 D95 -0.00016 -0.00000 0.00014 -0.00015 -0.00001 -0.00016 D96 -3.13996 -0.00000 0.00008 -0.00002 0.00006 -3.13990 D97 3.14081 0.00000 -0.00016 0.00020 0.00004 3.14085 D98 -0.00259 0.00000 -0.00010 0.00007 -0.00002 -0.00261 D99 -0.00158 0.00000 -0.00007 0.00008 0.00001 -0.00157 D100 3.13821 -0.00000 -0.00001 -0.00004 -0.00005 3.13816 D101 -3.13557 -0.00000 -0.00002 -0.00010 -0.00012 -3.13569 D102 0.01467 -0.00000 -0.00008 -0.00018 -0.00026 0.01441 D103 0.00522 -0.00000 -0.00010 -0.00002 -0.00011 0.00511 D104 -3.12772 -0.00000 -0.00016 -0.00009 -0.00025 -3.12797 D105 3.13651 0.00000 -0.00000 0.00011 0.00011 3.13662 D106 -0.00313 0.00000 0.00001 0.00010 0.00011 -0.00301 D107 -0.00430 0.00000 0.00007 0.00003 0.00010 -0.00420 D108 3.13925 0.00000 0.00009 0.00002 0.00010 3.13935 D109 -0.00258 0.00000 0.00006 0.00001 0.00007 -0.00251 D110 -3.14012 -0.00000 0.00000 -0.00002 -0.00002 -3.14014 D111 3.13049 0.00000 0.00012 0.00008 0.00020 3.13070 D112 -0.00704 0.00000 0.00006 0.00005 0.00011 -0.00693 D113 0.00076 -0.00000 -0.00000 -0.00003 -0.00003 0.00072 D114 -3.13962 -0.00000 -0.00002 -0.00001 -0.00002 -3.13964 D115 3.14036 -0.00000 -0.00002 -0.00002 -0.00004 3.14032 D116 -0.00002 -0.00000 -0.00003 0.00000 -0.00003 -0.00005 D117 -0.00105 -0.00000 0.00001 -0.00001 -0.00001 -0.00106 D118 -3.14097 -0.00000 -0.00003 -0.00003 -0.00006 -3.14103 D119 3.13650 0.00000 0.00006 0.00002 0.00008 3.13659 D120 -0.00341 -0.00000 0.00003 0.00000 0.00003 -0.00338 D121 0.00196 0.00000 -0.00003 0.00002 -0.00001 0.00195 D122 -3.14131 0.00000 0.00000 0.00004 0.00004 -3.14127 D123 -3.14084 0.00000 -0.00002 -0.00000 -0.00002 -3.14087 D124 -0.00093 0.00000 0.00001 0.00002 0.00003 -0.00090 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009075 0.000006 NO RMS Displacement 0.001625 0.000004 NO Predicted change in Energy=-1.987962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743394 -1.729019 2.574067 2 9 0 -3.567774 -1.090104 1.753129 3 9 0 -7.014105 -1.105895 -1.411666 4 8 0 -0.869581 0.258712 -1.273832 5 7 0 -2.106414 2.040987 0.702724 6 7 0 1.543591 -1.028088 0.242699 7 7 0 -1.797834 2.733761 -0.415311 8 7 0 -3.463195 3.760550 0.706722 9 7 0 8.630988 0.988022 -1.660477 10 6 0 -1.555080 -0.221097 -0.146273 11 6 0 -0.890162 -1.574919 0.261378 12 6 0 -1.417063 0.803036 1.005161 13 6 0 -3.035530 -0.462352 -0.472599 14 6 0 -0.804119 -2.530082 -0.932184 15 6 0 0.472573 -1.396728 0.875698 16 6 0 -3.968181 -0.881755 0.476958 17 6 0 -3.517139 -0.274073 -1.770305 18 6 0 2.644787 -0.978363 1.067694 19 6 0 -5.305634 -1.104601 0.193906 20 6 0 -4.850940 -0.485194 -2.105970 21 6 0 -3.101412 2.665244 1.354136 22 6 0 2.396714 -1.326098 2.373166 23 6 0 -5.725301 -0.897224 -1.112090 24 6 0 3.938201 -0.566883 0.502425 25 6 0 -2.641632 3.752974 -0.368233 26 6 0 5.122835 -0.613838 1.252590 27 6 0 3.996882 -0.112574 -0.823347 28 6 0 6.329370 -0.214678 0.701872 29 6 0 5.199018 0.288255 -1.384724 30 6 0 6.375389 0.240910 -0.624048 31 6 0 7.618668 0.653068 -1.196252 32 1 0 -1.537039 -2.016790 1.025926 33 1 0 -0.355851 1.023269 1.147311 34 1 0 -1.831631 0.414175 1.935245 35 1 0 -0.143646 -2.117513 -1.696037 36 1 0 -1.793040 -2.691154 -1.369007 37 1 0 -0.407398 -3.496728 -0.610864 38 1 0 -1.048795 1.217223 -1.336062 39 1 0 -2.809242 0.039779 -2.529131 40 1 0 -5.992518 -1.428107 0.966718 41 1 0 -5.212454 -0.335819 -3.117061 42 1 0 -3.518122 2.296050 2.280992 43 1 0 3.079527 -1.361940 3.209897 44 1 0 -2.654974 4.513778 -1.136535 45 1 0 5.109327 -0.972873 2.276567 46 1 0 3.081308 -0.078528 -1.403236 47 1 0 7.240335 -0.255904 1.289502 48 1 0 5.234494 0.639945 -2.410464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434898 0.000000 3 F 8.743749 4.679036 0.000000 4 O 4.621589 4.273411 6.295738 0.000000 5 N 5.082939 3.611461 6.201527 2.934797 0.000000 6 N 2.562596 5.330225 8.716487 3.127158 4.790968 7 N 5.942275 4.738857 6.553256 2.779314 1.350985 8 N 7.163640 4.963341 6.385830 4.786680 2.190381 9 N 9.355630 12.836710 15.786555 9.536362 11.044693 10 C 3.867436 2.900661 5.673186 1.404107 2.478263 11 C 2.835627 3.103220 6.365669 2.391547 3.840421 12 C 3.679720 2.961249 6.388424 2.406208 1.448860 13 C 5.016661 2.373020 4.138243 2.419347 2.917421 14 C 3.915392 4.113664 6.389220 2.810406 5.026288 15 C 1.751633 4.145878 7.833707 3.026935 4.301043 16 C 5.226343 1.353643 3.590932 3.737278 3.472688 17 C 6.256403 3.617051 3.612385 2.745889 3.669540 18 C 2.539279 6.251258 9.972847 4.400441 5.641240 19 C 6.530375 2.334854 2.344512 4.867385 4.515376 20 C 7.399082 4.111578 2.355124 4.134860 4.669344 21 C 5.964923 3.805172 6.097567 4.204603 1.343151 22 C 1.713527 6.001271 10.145785 5.145960 5.865645 23 C 7.491572 3.591881 1.339516 4.994033 5.002297 24 C 3.981087 7.627430 11.131365 5.191480 6.586234 25 C 7.082922 5.367805 6.619357 4.021212 2.089093 26 C 4.708443 8.718031 12.435662 6.561494 7.720912 27 C 4.973983 8.050952 11.071343 4.901352 6.649582 28 C 6.082884 9.991245 13.539189 7.480134 8.732152 29 C 6.292377 9.412898 12.292467 6.069684 7.797361 30 C 6.769633 10.309659 13.480088 7.274072 8.771635 31 C 8.195061 11.699315 14.739688 8.497759 10.005481 32 H 2.771268 2.347650 6.063814 3.303376 4.110255 33 H 3.289234 3.892276 7.444061 2.590444 2.073132 34 H 3.410590 2.304391 6.353776 3.353786 2.059400 35 H 4.378534 4.967592 6.950355 2.520254 5.186486 36 H 4.786129 3.932019 5.456591 3.092497 5.175270 37 H 3.820066 4.622584 7.071488 3.841415 5.939567 38 H 5.213578 4.605662 6.402150 0.977106 2.440040 39 H 6.464712 4.493301 4.499130 2.320774 3.865706 40 H 6.931567 2.571395 2.608481 5.840369 5.215948 41 H 8.354763 5.195447 2.597563 4.755156 5.466941 42 H 5.869208 3.427411 6.118075 4.878759 2.132816 43 H 2.448784 6.810483 11.104315 6.190783 6.690277 44 H 8.018104 6.370782 7.117475 4.616499 3.130254 45 H 4.440905 8.693665 12.672741 7.061832 7.976669 46 H 4.899888 7.429416 10.147557 3.967367 5.986641 47 H 6.784572 10.850164 14.532992 8.520930 9.642704 48 H 7.115302 9.889818 12.412643 6.220691 8.095912 6 7 8 9 10 6 N 0.000000 7 N 5.074407 0.000000 8 N 6.943650 2.255367 0.000000 9 N 7.610386 10.646989 12.631698 0.000000 10 C 3.225569 2.976995 4.496890 10.368740 0.000000 11 C 2.494499 4.454942 5.940208 10.045621 1.562412 12 C 3.563683 2.427020 3.608686 10.397267 1.547158 13 C 4.669053 3.427873 4.405293 11.816187 1.535065 14 C 3.024579 5.381698 7.023443 10.095975 2.552060 15 C 1.297561 4.886962 6.489711 8.870116 2.556934 16 C 5.518688 4.310279 4.675340 12.915253 2.578360 17 C 5.498337 3.720092 4.734634 12.214006 2.547540 18 C 1.376852 5.976291 7.739189 6.866163 4.436897 19 C 6.849826 5.235344 5.227548 14.214332 3.868197 20 C 6.833813 4.747784 5.278581 13.569496 3.843546 21 C 6.037553 2.198852 1.322773 12.229071 3.601851 22 C 2.314199 6.469335 7.936596 7.777635 4.815109 23 C 7.395226 5.393937 5.488175 14.489925 4.333670 24 C 2.452412 6.681212 8.576076 5.396121 5.542249 25 C 6.383407 1.324011 1.352979 11.678476 4.125906 26 C 3.741988 7.866637 9.651588 4.833121 6.834151 27 C 2.827235 6.468915 8.543708 4.836014 5.594148 28 C 4.876080 8.717388 10.568671 3.510644 7.929941 29 C 4.212293 7.475039 9.563729 3.513422 6.885568 30 C 5.070293 8.547482 10.533591 2.592314 7.958270 31 C 6.465556 9.675209 11.665566 1.162967 9.274927 32 H 3.328852 4.971209 6.098330 10.937752 2.144502 33 H 2.938413 2.728898 4.164422 9.415317 2.158694 34 H 4.041900 3.302535 3.920395 11.078128 2.193802 35 H 2.791472 5.283130 7.165493 9.308052 2.826714 36 H 4.061587 5.508109 6.980154 11.058103 2.766385 37 H 3.260232 6.386748 7.983860 10.144314 3.501825 38 H 3.775497 1.925806 4.058424 9.687929 1.934086 39 H 5.269776 3.570535 4.974187 11.512280 2.705363 40 H 7.581369 6.068487 5.778170 15.052799 4.731435 41 H 7.577029 5.327420 5.870389 13.982671 4.713292 42 H 6.389482 3.228162 2.150837 12.839276 4.010134 43 H 3.357800 7.328407 8.678306 7.749941 5.834808 44 H 7.088195 2.103167 2.148993 11.835472 4.960789 45 H 4.105379 8.288198 9.917552 5.634494 7.130894 46 H 2.444451 5.717605 7.875340 5.657088 4.805870 47 H 5.843369 9.671246 11.447144 3.490508 8.911902 48 H 4.841938 7.603837 9.752170 3.495685 7.208764 11 12 13 14 15 11 C 0.000000 12 C 2.546667 0.000000 13 C 2.525694 2.530696 0.000000 14 C 1.531120 3.903676 3.076673 0.000000 15 C 1.505386 2.902834 3.872692 2.486537 0.000000 16 C 3.162460 3.102535 1.395491 3.835877 4.488260 17 C 3.566643 3.643308 1.396938 3.626637 4.917264 18 C 3.674491 4.435754 5.908026 4.278118 2.220452 19 C 4.440962 4.406609 2.451548 4.854247 5.825620 20 C 4.741266 4.809385 2.442158 4.683599 6.169362 21 C 4.905378 2.535081 3.622591 6.123417 5.431564 22 C 3.914730 4.577067 6.193037 4.756075 2.439205 23 C 5.071909 5.092598 2.798738 5.188124 6.527974 24 C 4.938353 5.550520 7.042338 5.329339 3.583093 25 C 5.643625 3.476768 4.234976 6.570486 6.145329 26 C 6.169466 6.696194 8.340153 6.601062 4.730741 27 C 5.215197 5.787278 7.049836 5.376412 4.117835 28 C 7.359751 7.818884 9.441508 7.675800 5.977419 29 C 6.577171 7.053302 8.318844 6.647215 5.503450 30 C 7.541183 7.980765 9.438374 7.701862 6.306690 31 C 8.915649 9.301244 10.736841 9.008080 7.717598 32 H 1.094638 2.822454 2.628181 2.152867 2.108455 33 H 2.796596 1.093105 3.465813 4.141443 2.572246 34 H 2.764904 1.090016 2.831146 4.236341 3.116306 35 H 2.164063 4.177041 3.549556 1.090830 2.740999 36 H 2.172400 4.241155 2.704604 1.093034 3.441982 37 H 2.164998 4.703077 4.016669 1.093178 2.719230 38 H 3.220721 2.405930 2.741105 3.776941 3.746890 39 H 3.751941 3.874525 2.129005 3.629731 4.942339 40 H 5.152970 5.090606 3.427550 5.633796 6.465807 41 H 5.624182 5.717928 3.427563 5.387197 7.027601 42 H 5.096020 2.875985 3.927333 6.401708 5.615791 43 H 4.949500 5.455942 7.194717 5.796904 3.499415 44 H 6.491607 4.459696 5.034631 7.285835 6.983174 45 H 6.357461 6.882157 8.611460 6.905782 4.862261 46 H 4.558805 5.178115 6.199122 4.618285 3.706305 47 H 8.300712 8.726554 10.427896 8.649914 6.875705 48 H 7.039586 7.479057 8.565259 6.978483 6.133742 16 17 18 19 20 16 C 0.000000 17 C 2.371267 0.000000 18 C 6.640003 6.820527 0.000000 19 C 1.385121 2.783274 7.999289 0.000000 20 C 2.758267 1.391499 8.154831 2.424838 0.000000 21 C 3.755254 4.309820 6.810046 4.518458 4.995843 22 C 6.656195 7.297175 1.373578 8.007771 8.561441 23 C 2.369132 2.386953 8.649648 1.387354 1.386389 24 C 7.912691 7.799560 1.470295 9.264600 9.168391 25 C 4.894363 4.353094 7.238347 5.568567 5.085552 26 C 9.127977 9.159830 2.511531 10.493552 10.524859 27 C 8.107075 7.575178 2.480683 9.410405 8.948068 28 C 10.321586 10.152287 3.780635 11.680039 11.530676 29 C 9.427211 8.742784 3.760688 10.713535 10.105448 30 C 10.462410 9.972021 4.273875 11.786676 11.346972 31 C 11.807217 11.189071 5.703202 13.117146 12.554455 32 H 2.738635 3.844056 4.309030 3.965685 4.810042 33 H 4.138528 4.493253 3.607866 5.471486 5.750228 34 H 2.893248 4.128647 4.767612 4.172246 5.124111 35 H 4.569034 3.845027 4.087937 5.589633 4.999112 36 H 3.378276 2.995969 5.344667 4.159106 3.841891 37 H 4.549793 4.626045 4.298319 5.510231 5.572230 38 H 4.026856 2.916377 4.923534 5.084520 4.236424 39 H 3.350960 1.084176 6.612125 3.867364 2.150161 40 H 2.153209 3.866600 8.649595 1.083377 3.410821 41 H 3.842295 2.166024 8.925316 3.400325 1.084117 42 H 3.681784 4.797764 7.083454 4.372133 5.362569 43 H 7.574280 8.336778 2.219271 8.914783 9.587462 44 H 5.782702 4.905967 7.944162 6.353129 5.545430 45 H 9.254623 9.554130 2.745062 10.621970 10.892721 46 H 7.340000 6.611541 2.665661 8.599098 7.973693 47 H 11.255343 11.184185 4.657275 12.622280 12.561080 48 H 9.764322 8.822488 4.628508 10.996384 10.152567 21 22 23 24 25 21 C 0.000000 22 C 6.870125 0.000000 23 C 5.065397 8.848620 0.000000 24 C 7.792831 2.540131 9.803013 0.000000 25 C 2.088327 7.661408 5.629093 7.919180 0.000000 26 C 8.854430 3.032283 11.106488 1.402965 9.054450 27 C 7.927388 3.775033 9.758068 1.402680 7.695418 28 C 9.882259 4.415231 12.209481 2.425184 9.867435 29 C 9.058066 4.957901 10.991835 2.425335 8.632110 30 C 9.979998 5.221940 12.163890 2.803810 9.680222 31 C 11.201493 6.627718 13.433987 4.233157 10.750292 32 H 4.947366 4.215035 4.833848 5.688105 6.037714 33 H 3.205770 3.820846 6.133856 4.624213 3.869491 34 H 2.649027 4.593389 5.115339 6.025480 4.136386 35 H 6.397398 4.861912 5.743254 4.888678 6.516565 36 H 6.149662 5.781114 4.329765 6.392332 6.576355 37 H 7.006343 4.634557 5.940433 5.357951 7.590050 38 H 3.680648 5.665544 5.137194 5.606532 3.147039 39 H 4.696615 7.280118 3.374816 7.422019 4.299464 40 H 5.026342 8.506921 2.162102 9.978801 6.313014 41 H 5.783985 9.435183 2.144317 9.843199 5.557284 42 H 1.081209 6.936407 5.155739 8.182692 3.147897 43 H 7.606975 1.080572 9.819396 2.949550 8.467409 44 H 3.133660 8.481846 6.221451 8.483470 1.081336 45 H 9.027901 2.737219 11.352440 2.164242 9.455472 46 H 7.304616 4.035631 8.849373 2.145764 6.964459 47 H 10.746581 5.077431 13.201767 3.408854 10.792241 48 H 9.368104 5.899274 11.142969 3.409066 8.711774 26 27 28 29 30 26 C 0.000000 27 C 2.414240 0.000000 28 C 1.385044 2.788767 0.000000 29 C 2.788369 1.385979 2.425803 0.000000 30 C 2.412728 2.412875 1.402762 1.401684 0.000000 31 C 3.719013 3.720564 2.453190 2.454245 1.429347 32 H 6.809814 6.137600 8.076695 7.516577 8.392028 33 H 5.719021 4.911204 6.813451 6.148823 7.004241 34 H 7.063103 6.469842 8.277597 7.776122 8.598556 35 H 6.220231 4.682451 7.160356 5.867597 7.014923 36 H 7.682275 6.361605 8.740425 7.600394 8.710636 37 H 6.508994 5.558358 7.607837 6.808587 7.744438 38 H 6.938510 5.243100 7.787223 6.316686 7.521878 39 H 8.811724 7.018279 9.696307 8.093432 9.382283 40 H 11.148804 10.233430 12.384324 11.563981 12.580989 41 H 11.224498 9.493305 12.157822 10.573041 11.867006 42 H 9.175577 8.480194 10.284478 9.667329 10.514011 43 H 2.926741 4.320824 4.262380 5.322211 5.303864 44 H 9.617415 8.108539 10.317775 8.921986 10.003374 45 H 1.085181 3.403986 2.131439 3.873441 3.389654 46 H 3.392315 1.084300 3.872974 2.149318 3.400021 47 H 2.147856 3.873585 1.084834 3.408016 2.157923 48 H 3.873294 2.148699 3.408192 1.084936 2.156885 31 32 33 34 35 31 C 0.000000 32 H 9.792506 0.000000 33 H 8.319993 3.263725 0.000000 34 H 9.958488 2.612133 1.780382 0.000000 35 H 8.257083 3.059538 4.241954 4.737610 0.000000 36 H 9.989690 2.501202 4.711083 4.534605 1.776657 37 H 9.054348 2.478989 4.850177 4.879167 1.774655 38 H 8.686929 4.034379 2.585524 3.458203 3.474096 39 H 10.530622 4.299583 4.527980 4.585471 3.528931 40 H 13.938225 4.494591 6.149299 4.652422 6.463346 41 H 13.011729 5.787805 6.604437 6.125214 5.557567 42 H 11.782135 4.909223 3.592376 2.550539 6.832524 43 H 6.639142 5.148906 4.663186 5.375760 5.918440 44 H 10.975261 6.969529 4.762937 5.188494 7.112934 45 H 4.582679 6.843101 5.926886 7.086416 6.684723 46 H 4.600620 5.566580 4.419651 5.960301 3.826686 47 H 2.673637 8.956142 7.704450 9.119570 8.179378 48 H 2.675588 8.044916 6.637519 8.298571 6.085916 36 37 38 39 40 36 H 0.000000 37 H 1.773058 0.000000 38 H 3.978743 4.812343 0.000000 39 H 3.136327 4.685668 2.430836 0.000000 40 H 4.968553 6.161292 6.061433 4.950646 0.000000 41 H 4.505073 6.273829 4.787479 2.502431 4.298703 42 H 6.416432 7.183016 4.510490 5.360088 4.660397 43 H 6.817263 5.595907 6.660396 8.341394 9.345492 44 H 7.260028 8.336434 3.672451 4.688260 7.132242 45 H 7.992832 6.718732 7.467937 9.317936 11.188114 46 H 5.530484 4.948032 4.329115 5.998351 9.474828 47 H 9.726252 8.520690 8.818921 10.754691 13.288591 48 H 7.846469 7.223681 6.400571 8.066967 11.904956 41 42 43 44 45 41 H 0.000000 42 H 6.239909 0.000000 43 H 10.480471 7.600838 0.000000 44 H 5.829389 4.164472 9.289781 0.000000 45 H 11.663457 9.225983 2.267722 10.101335 0.000000 46 H 8.472891 7.922414 4.788335 7.352914 4.295773 47 H 13.209699 11.101348 4.714187 11.249563 2.455512 48 H 10.516183 10.067807 6.343491 8.881057 4.958338 46 47 48 46 H 0.000000 47 H 4.957803 0.000000 48 H 2.483328 4.302987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741133 0.0626792 0.0596309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.6096108630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000013 -0.000037 0.000021 Rot= 1.000000 -0.000024 0.000001 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1638 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 598. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101422 A.U. after 7 cycles NFock= 7 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 0.000023665 -0.000009047 0.000038733 2 9 -0.000003053 0.000002776 -0.000003312 3 9 -0.000004299 -0.000000494 -0.000005157 4 8 -0.000027950 -0.000000630 -0.000002611 5 7 0.000010138 -0.000013020 -0.000014554 6 7 -0.000003716 0.000001598 -0.000028311 7 7 -0.000015051 -0.000007884 0.000016721 8 7 -0.000021805 0.000040612 0.000021379 9 7 0.000017340 0.000031954 -0.000020395 10 6 0.000011800 0.000012844 -0.000027533 11 6 -0.000002167 -0.000012703 0.000026477 12 6 0.000001191 -0.000009838 0.000018449 13 6 0.000005565 -0.000006684 0.000052010 14 6 0.000002337 0.000015748 0.000013752 15 6 -0.000005336 0.000012633 -0.000041248 16 6 0.000015292 0.000010177 -0.000023379 17 6 -0.000011056 -0.000000032 -0.000011673 18 6 0.000021923 0.000004603 0.000009900 19 6 -0.000007585 -0.000004095 -0.000002464 20 6 0.000021780 0.000010954 -0.000011269 21 6 -0.000007233 -0.000003394 -0.000000988 22 6 -0.000022522 -0.000007528 -0.000011196 23 6 -0.000005533 -0.000005348 0.000022444 24 6 -0.000022518 0.000003620 -0.000004926 25 6 0.000014509 -0.000011317 -0.000014595 26 6 -0.000013617 -0.000011583 0.000018652 27 6 0.000003671 -0.000012229 0.000011753 28 6 0.000044238 0.000011609 -0.000005752 29 6 -0.000005936 0.000012395 -0.000027091 30 6 -0.000011661 0.000015937 0.000001993 31 6 -0.000016927 -0.000055235 0.000035487 32 1 -0.000002980 0.000002646 -0.000011549 33 1 -0.000003137 -0.000001041 0.000005740 34 1 0.000005354 -0.000003056 -0.000001318 35 1 0.000001634 -0.000004656 -0.000009404 36 1 0.000002276 0.000000452 0.000000566 37 1 0.000002061 0.000002066 -0.000000181 38 1 0.000016740 -0.000002410 0.000000774 39 1 -0.000007513 -0.000001717 -0.000005491 40 1 0.000000709 -0.000000247 0.000000456 41 1 0.000000364 0.000001466 -0.000000567 42 1 0.000007010 -0.000012079 -0.000007608 43 1 -0.000006801 -0.000005528 0.000001408 44 1 0.000000409 -0.000000434 0.000004133 45 1 0.000004279 0.000006759 -0.000012213 46 1 0.000002256 0.000002582 -0.000000965 47 1 -0.000006601 -0.000000415 -0.000002212 48 1 -0.000001542 -0.000000784 0.000007134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055235 RMS 0.000014920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034718 RMS 0.000008201 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= -1.39D-07 DEPred=-1.99D-07 R= 7.01D-01 Trust test= 7.01D-01 RLast= 7.53D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00174 0.00352 0.00448 0.00700 0.00736 Eigenvalues --- 0.00972 0.01160 0.01261 0.01480 0.01612 Eigenvalues --- 0.01687 0.01704 0.01787 0.01817 0.01969 Eigenvalues --- 0.02059 0.02063 0.02127 0.02135 0.02156 Eigenvalues --- 0.02168 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02264 Eigenvalues --- 0.02273 0.02358 0.02408 0.02477 0.02511 Eigenvalues --- 0.02568 0.02851 0.03647 0.03861 0.04890 Eigenvalues --- 0.04912 0.05364 0.05618 0.05689 0.05842 Eigenvalues --- 0.05850 0.06645 0.08036 0.09351 0.12821 Eigenvalues --- 0.14597 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16022 0.16063 0.16090 0.16438 0.17038 Eigenvalues --- 0.17841 0.18845 0.19924 0.21945 0.22304 Eigenvalues --- 0.22625 0.23151 0.23385 0.23704 0.24143 Eigenvalues --- 0.24303 0.24702 0.24926 0.24956 0.24996 Eigenvalues --- 0.25006 0.25052 0.25200 0.25527 0.26034 Eigenvalues --- 0.26818 0.27574 0.28871 0.29361 0.29967 Eigenvalues --- 0.31389 0.32598 0.33467 0.34048 0.34432 Eigenvalues --- 0.34453 0.34490 0.34594 0.34773 0.35061 Eigenvalues --- 0.35370 0.35399 0.35456 0.35476 0.35491 Eigenvalues --- 0.35514 0.35607 0.35811 0.35866 0.35974 Eigenvalues --- 0.36148 0.41097 0.41520 0.41607 0.42279 Eigenvalues --- 0.42848 0.43143 0.44900 0.45519 0.46038 Eigenvalues --- 0.46609 0.46831 0.47412 0.47493 0.47522 Eigenvalues --- 0.48032 0.48129 0.48851 0.49298 0.52466 Eigenvalues --- 0.52970 0.53405 0.55328 0.56366 0.60230 Eigenvalues --- 0.62729 0.65074 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.71980127D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67852 0.60167 -0.04627 -0.14906 -0.04270 RFO-DIIS coefs: -0.00672 -0.00959 -0.01265 -0.01321 Iteration 1 RMS(Cart)= 0.00053138 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31011 0.00003 -0.00006 0.00011 0.00005 3.31015 R2 3.23810 -0.00003 0.00006 -0.00010 -0.00004 3.23805 R3 2.55801 -0.00000 0.00001 -0.00002 -0.00001 2.55800 R4 2.53132 0.00001 -0.00002 0.00002 0.00000 2.53132 R5 2.65338 -0.00000 0.00001 -0.00001 0.00000 2.65338 R6 1.84646 -0.00001 0.00000 0.00000 0.00000 1.84647 R7 2.55299 -0.00002 0.00005 -0.00008 -0.00003 2.55296 R8 2.73795 0.00000 -0.00001 0.00003 0.00002 2.73797 R9 2.53819 0.00001 -0.00002 0.00003 0.00001 2.53820 R10 2.45203 0.00001 -0.00003 0.00004 0.00002 2.45205 R11 2.60187 0.00002 -0.00003 0.00006 0.00002 2.60190 R12 2.50202 0.00000 -0.00000 0.00000 -0.00000 2.50202 R13 2.49968 0.00002 -0.00001 0.00004 0.00002 2.49970 R14 2.55676 0.00002 -0.00003 0.00005 0.00002 2.55678 R15 2.19769 0.00003 -0.00002 0.00004 0.00002 2.19770 R16 2.95253 -0.00000 0.00004 -0.00004 -0.00000 2.95253 R17 2.92370 -0.00000 -0.00006 0.00008 0.00002 2.92372 R18 2.90085 -0.00001 -0.00003 0.00002 -0.00000 2.90085 R19 2.89340 -0.00001 0.00002 -0.00004 -0.00002 2.89338 R20 2.84477 -0.00001 0.00002 -0.00003 -0.00001 2.84476 R21 2.06857 -0.00001 0.00003 -0.00005 -0.00002 2.06855 R22 2.06567 -0.00000 0.00000 -0.00001 -0.00000 2.06567 R23 2.05983 -0.00000 0.00003 -0.00004 -0.00001 2.05982 R24 2.63710 -0.00002 0.00001 -0.00002 -0.00001 2.63708 R25 2.63983 0.00002 -0.00004 0.00006 0.00002 2.63985 R26 2.06137 0.00000 -0.00002 0.00003 0.00001 2.06138 R27 2.06553 -0.00000 0.00001 -0.00002 -0.00001 2.06553 R28 2.06581 -0.00000 0.00001 -0.00001 -0.00000 2.06580 R29 2.61750 0.00001 -0.00001 0.00001 -0.00000 2.61750 R30 2.62955 -0.00001 0.00002 -0.00003 -0.00001 2.62954 R31 2.04880 -0.00000 0.00000 -0.00001 -0.00000 2.04879 R32 2.59569 0.00000 -0.00000 0.00000 0.00000 2.59569 R33 2.77845 -0.00001 0.00001 -0.00001 -0.00000 2.77845 R34 2.62172 -0.00001 0.00000 -0.00000 0.00000 2.62172 R35 2.04729 -0.00000 -0.00001 0.00001 0.00000 2.04729 R36 2.61989 0.00002 -0.00002 0.00004 0.00002 2.61991 R37 2.04869 0.00000 -0.00001 0.00001 0.00000 2.04869 R38 2.04319 -0.00001 0.00002 -0.00004 -0.00001 2.04317 R39 2.04199 -0.00000 -0.00000 0.00000 -0.00000 2.04198 R40 2.65122 0.00001 -0.00003 0.00006 0.00002 2.65124 R41 2.65068 -0.00001 -0.00003 0.00004 0.00001 2.65069 R42 2.04343 -0.00000 0.00001 -0.00002 -0.00000 2.04342 R43 2.61735 0.00002 -0.00002 0.00003 0.00002 2.61737 R44 2.05069 -0.00001 0.00003 -0.00005 -0.00002 2.05067 R45 2.61912 0.00000 0.00001 -0.00002 -0.00001 2.61912 R46 2.04903 -0.00000 0.00001 -0.00002 -0.00001 2.04902 R47 2.65084 -0.00001 -0.00001 0.00002 0.00001 2.65084 R48 2.05004 -0.00001 0.00001 -0.00002 -0.00001 2.05003 R49 2.64880 0.00001 -0.00003 0.00005 0.00002 2.64882 R50 2.05023 -0.00001 0.00001 -0.00002 -0.00001 2.05022 R51 2.70107 -0.00001 0.00004 -0.00007 -0.00003 2.70105 A1 1.56169 -0.00001 0.00002 -0.00004 -0.00002 1.56167 A2 1.87215 0.00002 0.00001 -0.00001 -0.00000 1.87215 A3 2.09696 0.00001 0.00002 0.00003 0.00005 2.09701 A4 1.90947 -0.00001 -0.00000 -0.00002 -0.00002 1.90945 A5 2.27620 0.00000 -0.00002 0.00000 -0.00002 2.27618 A6 1.95855 -0.00002 0.00006 -0.00009 -0.00003 1.95852 A7 1.79236 0.00001 0.00006 -0.00005 0.00001 1.79236 A8 1.79071 -0.00002 0.00014 -0.00020 -0.00006 1.79066 A9 1.87324 -0.00000 0.00005 -0.00006 -0.00001 1.87323 A10 1.90487 0.00002 -0.00012 0.00022 0.00010 1.90497 A11 1.93246 -0.00001 0.00004 -0.00004 0.00001 1.93247 A12 1.91924 -0.00001 0.00011 -0.00019 -0.00007 1.91916 A13 1.90680 0.00001 -0.00002 0.00001 -0.00001 1.90679 A14 1.92653 -0.00001 -0.00006 0.00005 -0.00001 1.92652 A15 1.94022 0.00001 -0.00003 0.00006 0.00002 1.94024 A16 1.97051 -0.00000 0.00004 -0.00005 -0.00001 1.97050 A17 1.85513 -0.00000 0.00004 -0.00007 -0.00003 1.85510 A18 1.91887 -0.00001 0.00003 -0.00005 -0.00003 1.91884 A19 1.90271 -0.00000 -0.00001 0.00001 -0.00000 1.90271 A20 1.87309 0.00001 -0.00006 0.00010 0.00004 1.87313 A21 1.94743 -0.00001 -0.00008 0.00010 0.00002 1.94745 A22 1.89326 0.00000 0.00004 -0.00000 0.00003 1.89329 A23 1.87756 0.00000 0.00001 -0.00004 -0.00003 1.87753 A24 1.89310 0.00001 -0.00004 0.00007 0.00003 1.89313 A25 1.94438 -0.00000 0.00001 -0.00003 -0.00002 1.94435 A26 1.90726 -0.00000 0.00006 -0.00009 -0.00003 1.90723 A27 2.14974 0.00001 -0.00007 0.00009 0.00002 2.14976 A28 2.10458 -0.00001 0.00004 -0.00004 -0.00001 2.10457 A29 2.02885 -0.00001 0.00003 -0.00004 -0.00001 2.02884 A30 1.92192 0.00001 -0.00010 0.00017 0.00007 1.92198 A31 1.93117 -0.00000 0.00002 -0.00003 -0.00001 1.93115 A32 1.92079 -0.00001 0.00004 -0.00007 -0.00003 1.92076 A33 1.90042 -0.00000 0.00001 -0.00002 -0.00001 1.90042 A34 1.89709 -0.00000 0.00002 -0.00003 -0.00001 1.89708 A35 1.89178 0.00000 0.00001 -0.00002 -0.00001 1.89178 A36 1.98153 0.00001 -0.00003 0.00005 0.00002 1.98155 A37 2.10968 -0.00002 0.00005 -0.00009 -0.00003 2.10965 A38 2.19167 0.00001 -0.00003 0.00004 0.00001 2.19168 A39 2.08297 -0.00000 -0.00002 0.00002 -0.00000 2.08297 A40 2.04150 -0.00001 0.00004 -0.00006 -0.00001 2.04148 A41 2.15872 0.00001 -0.00003 0.00004 0.00002 2.15873 A42 2.13425 0.00000 -0.00002 0.00002 0.00001 2.13425 A43 2.05342 0.00001 -0.00003 0.00006 0.00003 2.05345 A44 2.09549 -0.00001 0.00005 -0.00009 -0.00004 2.09545 A45 1.99972 0.00000 -0.00001 0.00002 0.00000 1.99972 A46 2.07524 0.00000 -0.00003 0.00005 0.00002 2.07525 A47 2.20822 -0.00000 0.00005 -0.00007 -0.00002 2.20820 A48 2.04925 -0.00000 0.00001 -0.00002 -0.00000 2.04924 A49 2.11119 -0.00000 0.00000 0.00000 0.00000 2.11119 A50 2.12275 0.00000 -0.00002 0.00002 -0.00000 2.12275 A51 2.06768 -0.00000 0.00001 -0.00001 -0.00000 2.06767 A52 2.12199 -0.00000 0.00001 -0.00001 -0.00000 2.12199 A53 2.09351 0.00000 -0.00001 0.00002 0.00001 2.09352 A54 1.92846 0.00001 -0.00008 0.00012 0.00004 1.92850 A55 2.14428 -0.00002 0.00008 -0.00014 -0.00006 2.14422 A56 2.21043 0.00001 0.00000 0.00002 0.00002 2.21045 A57 1.92327 0.00002 -0.00004 0.00007 0.00003 1.92330 A58 2.10727 -0.00002 0.00004 -0.00009 -0.00005 2.10723 A59 2.25263 0.00000 -0.00001 0.00002 0.00002 2.25265 A60 2.06950 0.00001 -0.00001 0.00002 0.00001 2.06951 A61 2.08607 -0.00000 0.00002 -0.00003 -0.00001 2.08606 A62 2.12762 -0.00000 -0.00001 0.00001 -0.00000 2.12762 A63 2.12688 0.00000 0.00004 -0.00005 -0.00001 2.12687 A64 2.08383 -0.00000 -0.00003 0.00004 0.00001 2.08384 A65 2.07248 -0.00000 -0.00001 0.00001 -0.00000 2.07247 A66 2.00374 0.00001 -0.00013 0.00015 0.00003 2.00377 A67 2.12258 -0.00000 0.00007 -0.00009 -0.00002 2.12256 A68 2.15685 -0.00000 0.00006 -0.00006 -0.00000 2.15684 A69 2.10982 0.00000 0.00001 -0.00000 0.00000 2.10983 A70 2.10030 0.00000 -0.00002 0.00004 0.00002 2.10032 A71 2.07303 -0.00001 0.00001 -0.00004 -0.00003 2.07301 A72 2.10922 0.00001 -0.00002 0.00003 0.00001 2.10924 A73 2.07182 -0.00000 -0.00003 0.00004 0.00001 2.07183 A74 2.10214 -0.00001 0.00005 -0.00008 -0.00002 2.10211 A75 2.09210 -0.00001 0.00004 -0.00007 -0.00003 2.09208 A76 2.10037 0.00000 0.00002 -0.00002 -0.00000 2.10037 A77 2.09070 0.00001 -0.00006 0.00009 0.00003 2.09073 A78 2.09250 -0.00001 0.00005 -0.00008 -0.00003 2.09247 A79 2.10023 0.00000 -0.00000 0.00001 0.00000 2.10024 A80 2.09046 0.00000 -0.00005 0.00008 0.00003 2.09048 A81 2.09024 0.00001 -0.00007 0.00011 0.00004 2.09028 A82 2.09507 -0.00001 0.00003 -0.00006 -0.00003 2.09503 A83 2.09788 0.00000 0.00004 -0.00005 -0.00001 2.09787 A84 3.14023 0.00003 0.00024 0.00061 0.00085 3.14108 A85 3.14166 -0.00003 -0.00045 -0.00028 -0.00073 3.14093 D1 0.00646 0.00000 0.00003 0.00002 0.00005 0.00651 D2 3.12276 0.00000 0.00001 -0.00003 -0.00002 3.12274 D3 -0.00453 -0.00000 0.00001 -0.00003 -0.00002 -0.00454 D4 3.13201 0.00000 0.00005 0.00000 0.00006 3.13206 D5 -2.79142 0.00001 -0.00042 0.00022 -0.00020 -2.79163 D6 -0.71210 0.00001 -0.00033 0.00008 -0.00024 -0.71234 D7 1.41195 0.00000 -0.00046 0.00027 -0.00019 1.41176 D8 3.10958 0.00001 0.00007 0.00028 0.00035 3.10993 D9 0.00034 0.00000 0.00001 0.00004 0.00005 0.00039 D10 -0.99063 -0.00000 0.00061 -0.00042 0.00020 -0.99043 D11 1.09373 0.00000 0.00054 -0.00027 0.00027 1.09400 D12 -3.12826 0.00000 0.00064 -0.00041 0.00023 -3.12803 D13 2.11088 -0.00000 0.00069 -0.00012 0.00056 2.11145 D14 -2.08794 0.00000 0.00061 0.00002 0.00063 -2.08730 D15 -0.02675 0.00000 0.00072 -0.00012 0.00060 -0.02615 D16 -0.00544 -0.00001 -0.00008 0.00001 -0.00007 -0.00551 D17 -3.14028 -0.00000 -0.00005 0.00001 -0.00004 -3.14032 D18 -3.11029 -0.00001 -0.00015 -0.00026 -0.00041 -3.11070 D19 0.03806 -0.00000 -0.00012 -0.00025 -0.00038 0.03768 D20 -0.00645 -0.00000 -0.00006 -0.00001 -0.00007 -0.00651 D21 -3.12135 -0.00000 -0.00004 0.00005 0.00001 -3.12135 D22 0.00289 0.00000 0.00007 -0.00001 0.00005 0.00294 D23 -3.13362 0.00000 -0.00002 0.00003 0.00001 -3.13361 D24 0.00491 0.00000 0.00007 -0.00009 -0.00002 0.00489 D25 3.14141 -0.00000 -0.00001 0.00000 -0.00001 3.14140 D26 0.00782 0.00001 0.00011 -0.00006 0.00005 0.00787 D27 -3.14085 0.00000 0.00008 -0.00006 0.00002 -3.14083 D28 -0.00806 -0.00001 -0.00011 0.00009 -0.00002 -0.00808 D29 3.13874 -0.00000 -0.00003 0.00000 -0.00003 3.13871 D30 -0.90794 0.00001 -0.00002 0.00009 0.00007 -0.90787 D31 1.25800 0.00000 0.00001 0.00004 0.00005 1.25805 D32 -2.97621 0.00001 -0.00002 0.00009 0.00007 -2.97613 D33 -2.97801 -0.00001 0.00004 -0.00004 -0.00000 -2.97801 D34 -0.81207 -0.00001 0.00007 -0.00009 -0.00002 -0.81209 D35 1.23691 -0.00001 0.00004 -0.00003 0.00000 1.23691 D36 1.18828 0.00001 0.00005 0.00002 0.00007 1.18834 D37 -2.92896 -0.00000 0.00008 -0.00004 0.00004 -2.92892 D38 -0.87999 0.00000 0.00005 0.00002 0.00007 -0.87992 D39 1.16360 0.00000 0.00003 0.00009 0.00011 1.16371 D40 -0.92086 -0.00000 0.00005 -0.00001 0.00004 -0.92082 D41 -3.02076 0.00000 -0.00001 0.00008 0.00007 -3.02069 D42 -3.06908 0.00000 0.00008 0.00004 0.00011 -3.06896 D43 1.12965 -0.00000 0.00011 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-0.00007 1.06327 D62 -1.02698 -0.00000 0.00012 -0.00015 -0.00004 -1.02701 D63 1.93747 -0.00000 -0.00012 0.00003 -0.00008 1.93739 D64 -1.23263 -0.00000 -0.00013 -0.00003 -0.00016 -1.23279 D65 -2.16810 0.00000 -0.00012 0.00004 -0.00008 -2.16817 D66 0.94499 0.00000 -0.00013 -0.00002 -0.00015 0.94484 D67 -0.10091 0.00000 -0.00015 0.00008 -0.00007 -0.10098 D68 3.01218 -0.00000 -0.00016 0.00002 -0.00014 3.01203 D69 0.00114 0.00000 0.00002 -0.00002 0.00000 0.00114 D70 -3.13980 0.00000 -0.00004 0.00006 0.00003 -3.13977 D71 3.13581 0.00000 0.00005 -0.00008 -0.00003 3.13579 D72 -0.00512 0.00000 -0.00001 0.00001 0.00000 -0.00512 D73 3.13908 -0.00000 -0.00001 0.00001 -0.00000 3.13908 D74 0.00629 0.00000 0.00003 -0.00002 0.00000 0.00630 D75 0.00421 -0.00000 -0.00004 0.00006 0.00002 0.00424 D76 -3.12858 0.00000 -0.00000 0.00003 0.00003 -3.12855 D77 -3.13872 -0.00000 -0.00002 0.00003 0.00001 -3.13871 D78 0.00300 -0.00000 -0.00003 0.00004 0.00002 0.00301 D79 0.00222 -0.00000 0.00004 -0.00005 -0.00002 0.00221 D80 -3.13924 0.00000 0.00003 -0.00004 -0.00001 -3.13925 D81 -0.00056 -0.00000 0.00005 -0.00008 -0.00003 -0.00059 D82 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13203 -0.00000 0.00002 -0.00005 -0.00004 3.13199 D84 -0.00873 -0.00000 -0.00003 0.00003 -0.00000 -0.00873 D85 0.00203 -0.00000 -0.00005 0.00003 -0.00002 0.00202 D86 -3.13396 -0.00000 -0.00009 -0.00000 -0.00010 -3.13406 D87 3.13809 0.00000 0.00005 -0.00002 0.00003 3.13811 D88 0.00209 -0.00000 0.00000 -0.00005 -0.00005 0.00204 D89 -3.03575 -0.00000 -0.00025 -0.00035 -0.00060 -3.03634 D90 0.10664 -0.00001 -0.00020 -0.00044 -0.00064 0.10600 D91 0.11160 -0.00001 -0.00035 -0.00029 -0.00064 0.11096 D92 -3.02920 -0.00001 -0.00030 -0.00039 -0.00068 -3.02988 D93 3.14156 -0.00000 0.00004 -0.00006 -0.00002 3.14154 D94 0.00182 -0.00000 -0.00002 0.00003 0.00001 0.00183 D95 -0.00016 -0.00000 0.00005 -0.00008 -0.00002 -0.00019 D96 -3.13990 -0.00000 -0.00001 0.00002 0.00000 -3.13990 D97 3.14085 0.00000 -0.00009 0.00013 0.00004 3.14089 D98 -0.00261 0.00000 -0.00002 0.00003 0.00001 -0.00260 D99 -0.00157 -0.00000 -0.00004 0.00004 0.00001 -0.00156 D100 3.13816 -0.00000 0.00003 -0.00005 -0.00002 3.13814 D101 -3.13569 -0.00000 0.00002 -0.00009 -0.00006 -3.13576 D102 0.01441 -0.00000 0.00002 -0.00014 -0.00012 0.01429 D103 0.00511 0.00000 -0.00003 0.00001 -0.00002 0.00509 D104 -3.12797 -0.00000 -0.00003 -0.00005 -0.00008 -3.12805 D105 3.13662 0.00000 -0.00003 0.00009 0.00006 3.13668 D106 -0.00301 0.00000 -0.00003 0.00009 0.00007 -0.00295 D107 -0.00420 -0.00000 0.00002 -0.00001 0.00002 -0.00419 D108 3.13935 0.00000 0.00003 -0.00000 0.00003 3.13937 D109 -0.00251 -0.00000 0.00001 -0.00001 -0.00000 -0.00252 D110 -3.14014 0.00000 0.00001 -0.00001 -0.00000 -3.14014 D111 3.13070 0.00000 0.00002 0.00004 0.00006 3.13075 D112 -0.00693 0.00000 0.00001 0.00004 0.00005 -0.00687 D113 0.00072 0.00000 0.00000 0.00001 0.00001 0.00073 D114 -3.13964 -0.00000 -0.00000 -0.00001 -0.00001 -3.13965 D115 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D116 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D117 -0.00106 0.00000 0.00001 0.00002 0.00003 -0.00103 D118 -3.14103 0.00000 0.00000 0.00004 0.00004 -3.14099 D119 3.13659 0.00000 0.00002 0.00001 0.00003 3.13662 D120 -0.00338 0.00000 0.00001 0.00003 0.00005 -0.00334 D121 0.00195 -0.00000 -0.00002 -0.00002 -0.00003 0.00191 D122 -3.14127 -0.00000 -0.00001 -0.00004 -0.00005 -3.14132 D123 -3.14087 -0.00000 -0.00001 0.00000 -0.00001 -3.14088 D124 -0.00090 -0.00000 -0.00000 -0.00002 -0.00002 -0.00092 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003051 0.000006 NO RMS Displacement 0.000531 0.000004 NO Predicted change in Energy=-7.279614D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743305 -1.728858 2.573907 2 9 0 -3.567877 -1.089619 1.753090 3 9 0 -7.014118 -1.106066 -1.411793 4 8 0 -0.869649 0.258834 -1.274008 5 7 0 -2.106613 2.040931 0.702924 6 7 0 1.543627 -1.028039 0.242500 7 7 0 -1.798387 2.733824 -0.415116 8 7 0 -3.463069 3.760806 0.707804 9 7 0 8.630780 0.988158 -1.660919 10 6 0 -1.555112 -0.221014 -0.146443 11 6 0 -0.890148 -1.574828 0.261150 12 6 0 -1.417121 0.802988 1.005125 13 6 0 -3.035561 -0.462315 -0.472737 14 6 0 -0.804009 -2.529936 -0.932435 15 6 0 0.472566 -1.396601 0.875492 16 6 0 -3.968243 -0.881514 0.476871 17 6 0 -3.517144 -0.274316 -1.770505 18 6 0 2.644774 -0.978281 1.067580 19 6 0 -5.305688 -1.104426 0.193838 20 6 0 -4.850934 -0.485483 -2.106159 21 6 0 -3.101236 2.665276 1.354834 22 6 0 2.396613 -1.325962 2.373051 23 6 0 -5.725326 -0.897311 -1.112211 24 6 0 3.938247 -0.566873 0.502397 25 6 0 -2.641943 3.753212 -0.367498 26 6 0 5.122703 -0.613147 1.252910 27 6 0 3.997198 -0.113383 -0.823651 28 6 0 6.329326 -0.214142 0.702250 29 6 0 5.199402 0.287291 -1.384984 30 6 0 6.375583 0.240592 -0.623959 31 6 0 7.618946 0.652530 -1.196100 32 1 0 -1.537045 -2.016748 1.025640 33 1 0 -0.355926 1.023275 1.147307 34 1 0 -1.831629 0.413957 1.935158 35 1 0 -0.143556 -2.117349 -1.696302 36 1 0 -1.792914 -2.691072 -1.369260 37 1 0 -0.407235 -3.496555 -0.611107 38 1 0 -1.049039 1.217310 -1.336317 39 1 0 -2.809253 0.039347 -2.529413 40 1 0 -5.992591 -1.427778 0.966700 41 1 0 -5.212413 -0.336329 -3.117298 42 1 0 -3.517614 2.295954 2.281780 43 1 0 3.079371 -1.361851 3.209822 44 1 0 -2.655435 4.514138 -1.135674 45 1 0 5.109001 -0.971464 2.277123 46 1 0 3.081775 -0.079838 -1.403799 47 1 0 7.240136 -0.254836 1.290149 48 1 0 5.235074 0.638330 -2.410936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434936 0.000000 3 F 8.743642 4.679030 0.000000 4 O 4.621579 4.273416 6.295747 0.000000 5 N 5.082708 3.610885 6.201550 2.934998 0.000000 6 N 2.562639 5.330399 8.716523 3.127258 4.791119 7 N 5.942221 4.738242 6.553012 2.779538 1.350969 8 N 7.163263 4.962885 6.386633 4.787193 2.190426 9 N 9.355651 12.836661 15.786408 9.536234 11.044804 10 C 3.867379 2.900676 5.673197 1.404107 2.478300 11 C 2.835620 3.103474 6.365649 2.391536 3.840400 12 C 3.679506 2.960940 6.388454 2.406299 1.448871 13 C 5.016572 2.373010 4.138255 2.419353 2.917424 14 C 3.915398 4.114064 6.389259 2.810377 5.026331 15 C 1.751659 4.146034 7.833679 3.026939 4.300997 16 C 5.226302 1.353637 3.590937 3.737279 3.472384 17 C 6.256280 3.617045 3.612382 2.745905 3.669853 18 C 2.539286 6.251348 9.972853 4.400528 5.641302 19 C 6.530311 2.334839 2.344522 4.867391 4.515144 20 C 7.398954 4.111571 2.355128 4.134866 4.669584 21 C 5.964481 3.804681 6.098187 4.204968 1.343156 22 C 1.713504 6.001279 10.145701 5.145977 5.865521 23 C 7.491470 3.591868 1.339519 4.994042 5.002307 24 C 3.981083 7.627542 11.131449 5.191654 6.586440 25 C 7.082716 5.367240 6.619596 4.021625 2.089088 26 C 4.708394 8.717993 12.435676 6.561551 7.720727 27 C 4.974030 8.051272 11.071603 4.901792 6.650414 28 C 6.082853 9.991264 13.539283 7.480276 8.732148 29 C 6.292414 9.413213 12.292771 6.070132 7.798235 30 C 6.769611 10.309812 13.480291 7.274358 8.772086 31 C 8.195023 11.699479 14.739937 8.498077 10.006020 32 H 2.771282 2.347985 6.063724 3.303342 4.110147 33 H 3.289032 3.892033 7.444098 2.590569 2.073163 34 H 3.410270 2.304007 6.353797 3.353836 2.059384 35 H 4.378599 4.967948 6.950414 2.520275 5.186634 36 H 4.786107 3.932456 5.456649 3.092481 5.175346 37 H 3.820053 4.623032 7.071522 3.841381 5.939555 38 H 5.213661 4.605530 6.402026 0.977108 2.440352 39 H 6.464603 4.493318 4.499104 2.320836 3.866270 40 H 6.931526 2.571381 2.608494 5.840374 5.215587 41 H 8.354611 5.195442 2.597572 4.755159 5.467308 42 H 5.868550 3.426974 6.118967 4.879058 2.132779 43 H 2.448732 6.810440 11.104201 6.190809 6.690134 44 H 8.017944 6.370212 7.117657 4.616902 3.130239 45 H 4.440837 8.693491 12.672657 7.061758 7.976071 46 H 4.899986 7.429905 10.147919 3.968034 5.987931 47 H 6.784511 10.850084 14.533025 8.520995 9.642463 48 H 7.115352 9.890241 12.413054 6.221275 8.097146 6 7 8 9 10 6 N 0.000000 7 N 5.074755 0.000000 8 N 6.943814 2.255395 0.000000 9 N 7.610243 10.647390 12.631691 0.000000 10 C 3.225640 2.976985 4.497213 10.368613 0.000000 11 C 2.494511 4.454966 5.940406 10.045462 1.562410 12 C 3.563747 2.427051 3.608738 10.397231 1.547168 13 C 4.669108 3.427714 4.405813 11.816055 1.535064 14 C 3.024494 5.381782 7.023846 10.095689 2.552070 15 C 1.297570 4.887056 6.489699 8.870001 2.556919 16 C 5.518796 4.309824 4.675432 12.915154 2.578367 17 C 5.498336 3.720231 4.735731 12.213841 2.547546 18 C 1.376864 5.976604 7.739129 6.866139 4.436930 19 C 6.849914 5.234897 5.227800 14.214225 3.868207 20 C 6.833812 4.747801 5.279728 13.569322 3.843550 21 C 6.037600 2.198826 1.322784 12.228969 3.602082 22 C 2.314214 6.469449 7.936254 7.777719 4.815069 23 C 7.395270 5.393694 5.488927 14.489785 4.333679 24 C 2.452433 6.681722 8.576157 5.396103 5.542347 25 C 6.383687 1.324011 1.352990 11.678730 4.126081 26 C 3.742038 7.866767 9.651119 4.833340 6.834119 27 C 2.827239 6.470108 8.544605 4.835752 5.594492 28 C 4.876137 8.717725 10.568408 3.510952 7.929987 29 C 4.212302 7.476311 9.564699 3.513078 6.885914 30 C 5.070303 8.548311 10.533972 2.592307 7.958457 31 C 6.465553 9.676151 11.666074 1.162975 9.275139 32 H 3.328872 4.971118 6.098419 10.937629 2.144473 33 H 2.938514 2.729073 4.164322 9.415320 2.158724 34 H 4.041881 3.302526 3.920382 11.078063 2.193789 35 H 2.791439 5.283350 7.166003 9.307760 2.826772 36 H 4.061521 5.508169 6.980712 11.057812 2.766409 37 H 3.260073 6.386810 7.984167 10.143988 3.501814 38 H 3.775736 1.926123 4.058983 9.687971 1.934086 39 H 5.269761 3.571037 4.975571 11.512119 2.705402 40 H 7.581480 6.067924 5.778141 15.052712 4.731446 41 H 7.576991 5.327589 5.871808 13.982465 4.713293 42 H 6.389348 3.228114 2.150852 12.838952 4.010337 43 H 3.357818 7.328524 8.677859 7.750149 5.834763 44 H 7.088527 2.103152 2.148998 11.835839 4.960942 45 H 4.105458 8.287903 9.916528 5.634822 7.130726 46 H 2.444440 5.719282 7.876827 5.656694 4.806413 47 H 5.843426 9.671345 11.446532 3.491092 8.911865 48 H 4.841930 7.605523 9.753670 3.495100 7.209232 11 12 13 14 15 11 C 0.000000 12 C 2.546608 0.000000 13 C 2.525683 2.530694 0.000000 14 C 1.531109 3.903643 3.076720 0.000000 15 C 1.505381 2.902743 3.872669 2.486502 0.000000 16 C 3.162576 3.102389 1.395485 3.836120 4.488318 17 C 3.566520 3.643460 1.396950 3.626470 4.917176 18 C 3.674489 4.435742 5.908045 4.278060 2.220445 19 C 4.441037 4.406514 2.451552 4.854450 5.825654 20 C 4.741166 4.809503 2.442169 4.683484 6.169282 21 C 4.905460 2.535084 3.623003 6.123649 5.431452 22 C 3.914697 4.576922 6.192972 4.756025 2.439186 23 C 5.071893 5.092618 2.798748 5.188174 6.527950 24 C 4.938378 5.550606 7.042430 5.329292 3.583098 25 C 5.643758 3.476796 4.235172 6.570777 6.145386 26 C 6.169505 6.695980 8.340137 6.601192 4.730752 27 C 5.215243 5.787833 7.050148 5.376165 4.117859 28 C 7.359812 7.818806 9.441572 7.675908 5.977445 29 C 6.577222 7.053860 8.319177 6.646992 5.503473 30 C 7.541221 7.981005 9.438569 7.701787 6.306692 31 C 8.915681 9.301534 10.737069 9.007984 7.717589 32 H 1.094630 2.822359 2.628107 2.152850 2.108474 33 H 2.796571 1.093104 3.465827 4.141426 2.572174 34 H 2.764771 1.090011 2.831124 4.236225 3.116140 35 H 2.164104 4.177085 3.549640 1.090834 2.741023 36 H 2.172377 4.241153 2.704678 1.093029 3.441942 37 H 2.164963 4.702993 4.016697 1.093176 2.719160 38 H 3.220743 2.406138 2.741018 3.776905 3.746988 39 H 3.751768 3.874807 2.129036 3.629401 4.942232 40 H 5.153092 5.090454 3.427554 5.634080 6.465876 41 H 5.624035 5.718099 3.427574 5.386981 7.027485 42 H 5.096027 2.875911 3.927822 6.401879 5.615528 43 H 4.949456 5.455792 7.194637 5.796841 3.499391 44 H 6.491754 4.459717 5.034785 7.286155 6.983267 45 H 6.357514 6.881638 8.611321 6.906069 4.862287 46 H 4.558862 5.179032 6.199594 4.617844 3.706347 47 H 8.300767 8.726301 10.427884 8.650100 6.875723 48 H 7.039634 7.479859 8.565713 6.978137 6.133762 16 17 18 19 20 16 C 0.000000 17 C 2.371261 0.000000 18 C 6.640052 6.820522 0.000000 19 C 1.385120 2.783274 7.999324 0.000000 20 C 2.758266 1.391492 8.154821 2.424846 0.000000 21 C 3.755294 4.310676 6.809893 4.518647 4.996719 22 C 6.656156 7.297091 1.373580 8.007714 8.561347 23 C 2.369130 2.386952 8.649660 1.387356 1.386397 24 C 7.912789 7.799650 1.470293 9.264692 9.168473 25 C 4.894152 4.353779 7.238498 5.568419 5.086170 26 C 9.127954 9.159848 2.511534 10.493538 10.524880 27 C 8.107381 7.575471 2.480695 9.410692 8.948337 28 C 10.321632 10.152394 3.780648 11.680096 11.530785 29 C 9.427529 8.743123 3.760700 10.713845 10.105767 30 C 10.462585 9.972249 4.273861 11.786855 11.347193 31 C 11.807415 11.189347 5.703173 13.117354 12.554728 32 H 2.738727 3.843864 4.309034 3.965715 4.809865 33 H 4.138422 4.493403 3.607877 5.471413 5.750347 34 H 2.893089 4.128756 4.767515 4.172142 5.124202 35 H 4.569267 3.844916 4.087945 5.589835 4.999038 36 H 3.378573 2.995777 5.344615 4.159363 3.841762 37 H 4.550045 4.625858 4.298192 5.510450 5.572091 38 H 4.026719 2.916335 4.923778 5.084377 4.236339 39 H 3.350968 1.084175 6.612135 3.867363 2.150129 40 H 2.153213 3.866601 8.649642 1.083378 3.410831 41 H 3.842296 2.166018 8.925284 3.400337 1.084120 42 H 3.681992 4.798677 7.083073 4.372562 5.363594 43 H 7.574207 8.336691 2.219280 8.914688 9.587358 44 H 5.782458 4.906612 7.944382 6.352928 5.546014 45 H 9.254477 9.554041 2.745079 10.621841 10.892642 46 H 7.340460 6.611962 2.665686 8.599521 7.974067 47 H 11.255305 11.184233 4.657281 12.622258 12.561134 48 H 9.764752 8.822947 4.628515 10.996805 10.153000 21 22 23 24 25 21 C 0.000000 22 C 6.869722 0.000000 23 C 5.065984 8.848541 0.000000 24 C 7.792801 2.540118 9.803102 0.000000 25 C 2.088298 7.661310 5.629318 7.919517 0.000000 26 C 8.853904 3.032225 11.106498 1.402978 9.054311 27 C 7.928083 3.775065 9.758344 1.402687 7.696546 28 C 9.881923 4.415196 12.209571 2.425205 9.867519 29 C 9.058808 4.957927 10.992150 2.425348 8.633341 30 C 9.980221 5.221912 12.164096 2.803798 9.680912 31 C 11.201817 6.627672 13.434234 4.233129 10.751123 32 H 4.947363 4.215016 4.833761 5.688123 6.037721 33 H 3.205614 3.820711 6.133884 4.624327 3.869505 34 H 2.648983 4.593157 5.115346 6.025471 4.136359 35 H 6.397718 4.861932 5.743328 4.888698 6.516989 36 H 6.150029 5.781050 4.329841 6.392302 6.576715 37 H 7.006477 4.634461 5.940477 5.357812 7.590282 38 H 3.681089 5.665701 5.137072 5.606889 3.147500 39 H 4.697673 7.280059 3.374800 7.422138 4.300542 40 H 5.026298 8.506876 2.162105 9.978892 6.312654 41 H 5.785038 9.435072 2.144331 9.843268 5.558153 42 H 1.081202 6.935755 5.156560 8.182411 3.147869 43 H 7.606486 1.080571 9.819291 2.949544 8.467263 44 H 3.133634 8.481810 6.221620 8.483902 1.081334 45 H 9.026876 2.737138 11.352345 2.164258 9.454826 46 H 7.305843 4.035699 8.849764 2.145771 6.966143 47 H 10.745939 5.077372 13.201792 3.408869 10.792021 48 H 9.369290 5.899308 11.143395 3.409074 8.713525 26 27 28 29 30 26 C 0.000000 27 C 2.414256 0.000000 28 C 1.385052 2.788789 0.000000 29 C 2.788397 1.385976 2.425842 0.000000 30 C 2.412719 2.412860 1.402766 1.401693 0.000000 31 C 3.718980 3.720538 2.453155 2.454236 1.429332 32 H 6.809845 6.137631 8.076742 7.516609 8.392046 33 H 5.718777 4.911858 6.813360 6.149458 7.004512 34 H 7.062800 6.470265 8.277424 7.776553 8.598690 35 H 6.220446 4.682225 7.160547 5.867401 7.014911 36 H 7.682402 6.361412 8.740544 7.600221 8.710595 37 H 6.509133 5.557882 7.607917 6.808139 7.744227 38 H 6.938665 5.243861 7.787495 6.317461 7.522397 39 H 8.811790 7.018598 9.696469 8.093809 9.382562 40 H 11.148781 10.233713 12.384365 11.564281 12.581152 41 H 11.224526 9.493548 12.157945 10.573349 11.867234 42 H 9.174777 8.480625 10.283858 9.667795 10.513952 43 H 2.926648 4.320878 4.262319 5.322260 5.303839 44 H 9.617371 8.109799 10.317971 8.923388 10.004216 45 H 1.085169 3.403999 2.131421 3.873457 3.389629 46 H 3.392331 1.084295 3.872992 2.149297 3.399999 47 H 2.147858 3.873604 1.084830 3.408054 2.157940 48 H 3.873317 2.148694 3.408228 1.084932 2.156906 31 32 33 34 35 31 C 0.000000 32 H 9.792514 0.000000 33 H 8.320312 3.263676 0.000000 34 H 9.958668 2.611958 1.780359 0.000000 35 H 8.257049 3.059559 4.242019 4.737573 0.000000 36 H 9.989633 2.501145 4.711095 4.534521 1.776654 37 H 9.054099 2.478959 4.850104 4.878982 1.774651 38 H 8.687497 4.034367 2.585816 3.458378 3.474109 39 H 10.530957 4.299353 4.528266 4.585681 3.528647 40 H 13.938412 4.494692 6.149168 4.652258 6.463614 41 H 13.012019 5.787579 6.604608 6.125353 5.557390 42 H 11.782167 4.909169 3.592077 2.550413 6.832763 43 H 6.639098 5.148868 4.663053 5.375517 5.918453 44 H 10.976273 6.969544 4.762968 5.188463 7.113400 45 H 4.582625 6.843154 5.926289 7.085808 6.685096 46 H 4.600589 5.566623 4.420723 5.961041 3.826195 47 H 2.673619 8.956182 7.704163 9.119224 8.179654 48 H 2.675607 8.044941 6.638415 8.299227 6.085567 36 37 38 39 40 36 H 0.000000 37 H 1.773049 0.000000 38 H 3.978679 4.812314 0.000000 39 H 3.135935 4.685316 2.430931 0.000000 40 H 4.968894 6.161616 6.061278 4.950647 0.000000 41 H 4.504823 6.273576 4.787418 2.502383 4.298718 42 H 6.416784 7.183064 4.510872 5.361121 4.660593 43 H 6.817183 5.595792 6.660573 8.341347 9.345397 44 H 7.260410 8.336712 3.672852 4.689341 7.131826 45 H 7.993096 6.719138 7.467874 9.317901 11.187975 46 H 5.530129 4.947273 4.330217 5.998785 9.475249 47 H 9.726443 8.520904 8.819068 10.754804 13.288547 48 H 7.846185 7.223040 6.401570 8.067466 11.905364 41 42 43 44 45 41 H 0.000000 42 H 6.241097 0.000000 43 H 10.480355 7.600067 0.000000 44 H 5.830266 4.164454 9.289703 0.000000 45 H 11.663395 9.224670 2.267538 10.100767 0.000000 46 H 8.473219 7.923372 4.788431 7.354733 4.295792 47 H 13.209777 11.100408 4.714085 11.249447 2.455486 48 H 10.516601 10.068707 6.343556 8.883035 4.958349 46 47 48 46 H 0.000000 47 H 4.957816 0.000000 48 H 2.483301 4.303027 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741043 0.0626760 0.0596313 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5882508966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000036 0.000046 -0.000002 Rot= 1.000000 -0.000012 -0.000003 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2311 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1451 730. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101427 A.U. after 7 cycles NFock= 7 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 0.000015054 -0.000005210 0.000024299 2 9 -0.000001606 -0.000001213 0.000001917 3 9 -0.000002390 0.000000901 -0.000003190 4 8 -0.000030815 0.000016838 0.000005123 5 7 -0.000000363 -0.000008449 -0.000010063 6 7 -0.000009808 0.000001421 -0.000007630 7 7 -0.000002648 -0.000001958 0.000008869 8 7 -0.000008620 0.000011282 0.000013645 9 7 0.000021127 -0.000005697 0.000007402 10 6 0.000006727 0.000009634 -0.000017078 11 6 0.000003797 -0.000004996 0.000014348 12 6 -0.000003846 -0.000003090 0.000001406 13 6 0.000003728 -0.000003333 0.000036646 14 6 0.000000485 0.000010006 0.000010168 15 6 0.000000440 0.000004440 -0.000036309 16 6 0.000014602 0.000007752 -0.000022926 17 6 -0.000007312 0.000000543 -0.000007167 18 6 0.000020955 0.000005219 0.000007862 19 6 -0.000012059 -0.000001896 -0.000008390 20 6 0.000015009 0.000006084 -0.000006674 21 6 -0.000003395 0.000000282 0.000011074 22 6 -0.000014257 -0.000006662 -0.000009184 23 6 -0.000003669 -0.000006077 0.000018934 24 6 -0.000012408 -0.000000512 -0.000004407 25 6 0.000013425 -0.000007841 -0.000019440 26 6 -0.000013317 -0.000003380 0.000007144 27 6 0.000003651 -0.000009253 0.000018016 28 6 0.000017674 0.000005795 -0.000012932 29 6 0.000002364 0.000007036 -0.000017737 30 6 0.000009163 -0.000013828 0.000028295 31 6 -0.000032419 0.000018265 -0.000022555 32 1 -0.000003830 -0.000001259 -0.000004598 33 1 -0.000002205 0.000002153 0.000000707 34 1 0.000005248 -0.000004087 -0.000000287 35 1 0.000000090 -0.000002172 -0.000003771 36 1 -0.000000727 -0.000000654 -0.000001915 37 1 0.000002447 -0.000000573 -0.000001504 38 1 0.000015884 -0.000009361 0.000005909 39 1 -0.000003963 0.000000491 -0.000002537 40 1 0.000001978 0.000000105 -0.000000201 41 1 0.000000253 0.000001278 0.000001328 42 1 0.000002348 -0.000009922 -0.000001515 43 1 -0.000004053 -0.000004226 -0.000000221 44 1 -0.000000633 0.000001379 0.000002661 45 1 0.000001720 0.000003487 -0.000004863 46 1 -0.000001344 0.000002132 -0.000001150 47 1 -0.000003713 -0.000000490 -0.000002749 48 1 0.000001229 -0.000000384 0.000005237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036646 RMS 0.000010540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039089 RMS 0.000005818 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= -4.23D-08 DEPred=-7.28D-08 R= 5.81D-01 Trust test= 5.81D-01 RLast= 2.35D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00152 0.00351 0.00449 0.00704 0.00733 Eigenvalues --- 0.00968 0.01119 0.01260 0.01485 0.01611 Eigenvalues --- 0.01687 0.01742 0.01785 0.01965 0.02032 Eigenvalues --- 0.02061 0.02073 0.02128 0.02134 0.02161 Eigenvalues --- 0.02169 0.02171 0.02172 0.02186 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02264 Eigenvalues --- 0.02273 0.02381 0.02464 0.02507 0.02558 Eigenvalues --- 0.02748 0.02883 0.03860 0.04861 0.04912 Eigenvalues --- 0.05359 0.05608 0.05689 0.05812 0.05847 Eigenvalues --- 0.06706 0.07192 0.08039 0.09365 0.12821 Eigenvalues --- 0.14601 0.15896 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16008 0.16036 0.16077 0.16439 0.16900 Eigenvalues --- 0.17846 0.18751 0.19786 0.21951 0.22314 Eigenvalues --- 0.22608 0.23137 0.23356 0.23617 0.24092 Eigenvalues --- 0.24346 0.24673 0.24867 0.24943 0.24995 Eigenvalues --- 0.25006 0.25165 0.25388 0.25689 0.26225 Eigenvalues --- 0.26744 0.27576 0.28746 0.29323 0.30208 Eigenvalues --- 0.31597 0.32854 0.33134 0.34389 0.34447 Eigenvalues --- 0.34478 0.34508 0.34646 0.34786 0.35061 Eigenvalues --- 0.35347 0.35398 0.35409 0.35474 0.35490 Eigenvalues --- 0.35521 0.35609 0.35822 0.35853 0.36001 Eigenvalues --- 0.36126 0.41049 0.41574 0.42185 0.42323 Eigenvalues --- 0.42823 0.43207 0.44995 0.45333 0.46198 Eigenvalues --- 0.46614 0.46768 0.47395 0.47502 0.47535 Eigenvalues --- 0.48044 0.48373 0.48839 0.49582 0.52061 Eigenvalues --- 0.53049 0.53826 0.55465 0.56447 0.60447 Eigenvalues --- 0.62811 0.65157 1.25940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.92559923D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06457 0.19045 -0.16181 -0.21783 0.05070 RFO-DIIS coefs: 0.02360 0.01990 0.01280 0.00430 0.01331 Iteration 1 RMS(Cart)= 0.00046501 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31015 0.00002 0.00003 0.00005 0.00008 3.31023 R2 3.23805 -0.00001 -0.00002 -0.00003 -0.00005 3.23801 R3 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R4 2.53132 0.00000 -0.00001 0.00001 -0.00000 2.53132 R5 2.65338 -0.00001 -0.00002 -0.00000 -0.00002 2.65336 R6 1.84647 -0.00001 0.00001 -0.00002 -0.00001 1.84645 R7 2.55296 -0.00001 -0.00003 0.00000 -0.00002 2.55294 R8 2.73797 -0.00001 -0.00000 -0.00001 -0.00001 2.73796 R9 2.53820 0.00000 0.00002 -0.00001 0.00001 2.53821 R10 2.45205 -0.00000 0.00001 -0.00001 0.00000 2.45206 R11 2.60190 0.00001 0.00003 0.00000 0.00003 2.60193 R12 2.50202 -0.00001 -0.00000 -0.00000 -0.00001 2.50201 R13 2.49970 0.00001 -0.00001 0.00003 0.00002 2.49972 R14 2.55678 0.00002 0.00002 0.00002 0.00003 2.55681 R15 2.19770 0.00001 0.00001 0.00000 0.00002 2.19772 R16 2.95253 0.00001 0.00003 -0.00001 0.00002 2.95255 R17 2.92372 -0.00002 0.00004 -0.00006 -0.00002 2.92370 R18 2.90085 -0.00001 0.00006 -0.00008 -0.00001 2.90084 R19 2.89338 -0.00001 0.00002 -0.00005 -0.00003 2.89335 R20 2.84476 -0.00000 0.00000 -0.00002 -0.00001 2.84474 R21 2.06855 0.00000 -0.00004 0.00003 -0.00001 2.06854 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R23 2.05982 -0.00000 -0.00002 0.00001 -0.00001 2.05981 R24 2.63708 -0.00002 0.00002 -0.00005 -0.00003 2.63705 R25 2.63985 0.00001 0.00003 -0.00001 0.00003 2.63988 R26 2.06138 0.00000 0.00001 -0.00000 0.00001 2.06138 R27 2.06553 0.00000 -0.00002 0.00001 -0.00000 2.06552 R28 2.06580 0.00000 -0.00001 0.00001 -0.00000 2.06580 R29 2.61750 0.00001 -0.00002 0.00002 0.00001 2.61751 R30 2.62954 -0.00001 -0.00001 -0.00001 -0.00002 2.62952 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00001 0.00000 -0.00000 2.59569 R33 2.77845 -0.00001 0.00002 -0.00003 -0.00001 2.77844 R34 2.62172 -0.00001 0.00002 -0.00003 -0.00001 2.62172 R35 2.04729 -0.00000 0.00001 -0.00001 -0.00000 2.04729 R36 2.61991 0.00001 0.00001 0.00001 0.00002 2.61993 R37 2.04869 -0.00000 0.00001 -0.00001 0.00000 2.04869 R38 2.04317 -0.00000 -0.00001 0.00001 -0.00001 2.04317 R39 2.04198 -0.00000 0.00001 -0.00001 -0.00000 2.04198 R40 2.65124 0.00000 0.00002 -0.00001 0.00001 2.65126 R41 2.65069 -0.00001 0.00006 -0.00006 -0.00000 2.65069 R42 2.04342 0.00000 -0.00001 0.00001 -0.00000 2.04342 R43 2.61737 0.00002 -0.00001 0.00004 0.00003 2.61740 R44 2.05067 -0.00001 -0.00001 -0.00001 -0.00002 2.05065 R45 2.61912 0.00001 -0.00003 0.00003 0.00000 2.61912 R46 2.04902 0.00000 -0.00002 0.00002 -0.00000 2.04902 R47 2.65084 -0.00001 0.00004 -0.00005 -0.00001 2.65083 R48 2.05003 -0.00000 0.00000 -0.00001 -0.00001 2.05002 R49 2.64882 0.00000 0.00002 -0.00001 0.00001 2.64883 R50 2.05022 -0.00001 0.00001 -0.00002 -0.00001 2.05021 R51 2.70105 -0.00000 -0.00004 0.00002 -0.00002 2.70103 A1 1.56167 -0.00000 -0.00000 -0.00002 -0.00002 1.56165 A2 1.87215 0.00001 -0.00009 0.00012 0.00003 1.87218 A3 2.09701 -0.00001 0.00001 -0.00000 0.00001 2.09702 A4 1.90945 0.00001 0.00003 -0.00003 -0.00001 1.90944 A5 2.27618 0.00000 -0.00003 0.00003 0.00000 2.27618 A6 1.95852 -0.00000 -0.00001 -0.00001 -0.00002 1.95849 A7 1.79236 0.00000 -0.00005 0.00007 0.00002 1.79238 A8 1.79066 -0.00000 -0.00006 0.00003 -0.00002 1.79063 A9 1.87323 0.00001 -0.00006 0.00010 0.00005 1.87327 A10 1.90497 -0.00000 -0.00001 0.00004 0.00003 1.90500 A11 1.93247 -0.00000 0.00001 -0.00003 -0.00002 1.93245 A12 1.91916 -0.00000 -0.00003 -0.00001 -0.00004 1.91912 A13 1.90679 0.00000 0.00004 -0.00004 -0.00000 1.90678 A14 1.92652 -0.00000 0.00004 -0.00006 -0.00002 1.92650 A15 1.94024 0.00000 0.00003 -0.00001 0.00002 1.94026 A16 1.97050 0.00000 -0.00001 0.00002 0.00001 1.97051 A17 1.85510 -0.00000 -0.00004 0.00001 -0.00002 1.85508 A18 1.91884 -0.00001 -0.00001 -0.00003 -0.00004 1.91880 A19 1.90271 -0.00000 0.00003 -0.00004 -0.00002 1.90269 A20 1.87313 0.00000 0.00000 0.00005 0.00005 1.87318 A21 1.94745 -0.00002 0.00001 -0.00007 -0.00006 1.94739 A22 1.89329 0.00000 0.00000 0.00000 0.00001 1.89330 A23 1.87753 0.00001 -0.00003 0.00007 0.00004 1.87757 A24 1.89313 0.00001 0.00003 -0.00001 0.00002 1.89315 A25 1.94435 0.00000 -0.00000 0.00001 0.00000 1.94436 A26 1.90723 -0.00000 -0.00001 0.00000 -0.00001 1.90722 A27 2.14976 0.00002 0.00004 0.00002 0.00005 2.14981 A28 2.10457 -0.00001 -0.00001 -0.00002 -0.00003 2.10454 A29 2.02884 -0.00001 -0.00002 -0.00000 -0.00002 2.02881 A30 1.92198 0.00001 0.00005 -0.00000 0.00005 1.92203 A31 1.93115 0.00000 -0.00001 0.00001 -0.00000 1.93115 A32 1.92076 -0.00000 -0.00002 -0.00000 -0.00003 1.92073 A33 1.90042 -0.00000 -0.00000 0.00000 -0.00000 1.90041 A34 1.89708 -0.00000 -0.00000 -0.00001 -0.00001 1.89706 A35 1.89178 -0.00000 -0.00001 0.00001 -0.00000 1.89177 A36 1.98155 -0.00000 -0.00000 0.00001 0.00001 1.98155 A37 2.10965 -0.00001 0.00000 -0.00004 -0.00004 2.10961 A38 2.19168 0.00001 -0.00000 0.00003 0.00003 2.19171 A39 2.08297 -0.00000 0.00003 -0.00003 -0.00000 2.08296 A40 2.04148 -0.00001 -0.00004 0.00002 -0.00002 2.04146 A41 2.15873 0.00001 0.00001 0.00001 0.00002 2.15876 A42 2.13425 0.00000 0.00001 -0.00000 0.00001 2.13427 A43 2.05345 0.00000 0.00001 0.00002 0.00003 2.05348 A44 2.09545 -0.00001 -0.00002 -0.00001 -0.00004 2.09541 A45 1.99972 -0.00000 0.00000 -0.00001 -0.00000 1.99972 A46 2.07525 -0.00000 0.00004 -0.00004 0.00000 2.07525 A47 2.20820 0.00000 -0.00005 0.00005 0.00000 2.20820 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11119 -0.00000 0.00001 -0.00001 -0.00000 2.11119 A50 2.12275 0.00000 -0.00001 0.00001 0.00000 2.12275 A51 2.06767 0.00000 -0.00000 0.00001 0.00000 2.06768 A52 2.12199 -0.00000 0.00001 -0.00001 -0.00000 2.12199 A53 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A54 1.92850 -0.00000 0.00001 -0.00000 0.00001 1.92851 A55 2.14422 -0.00001 -0.00002 -0.00004 -0.00006 2.14415 A56 2.21045 0.00001 0.00001 0.00004 0.00005 2.21050 A57 1.92330 0.00001 0.00001 0.00003 0.00004 1.92333 A58 2.10723 -0.00001 -0.00001 -0.00004 -0.00005 2.10717 A59 2.25265 0.00000 -0.00000 0.00001 0.00001 2.25266 A60 2.06951 0.00001 0.00000 0.00002 0.00002 2.06953 A61 2.08606 -0.00000 -0.00000 -0.00000 -0.00001 2.08605 A62 2.12762 -0.00000 0.00000 -0.00001 -0.00001 2.12760 A63 2.12687 0.00001 -0.00006 0.00007 0.00001 2.12688 A64 2.08384 -0.00000 0.00004 -0.00004 -0.00000 2.08384 A65 2.07247 -0.00000 0.00002 -0.00003 -0.00001 2.07246 A66 2.00377 -0.00000 0.00007 -0.00007 0.00000 2.00377 A67 2.12256 0.00000 -0.00005 0.00005 -0.00000 2.12256 A68 2.15684 0.00000 -0.00002 0.00002 0.00000 2.15685 A69 2.10983 0.00000 -0.00001 0.00002 0.00000 2.10983 A70 2.10032 0.00000 0.00002 -0.00000 0.00002 2.10034 A71 2.07301 -0.00000 -0.00001 -0.00001 -0.00002 2.07298 A72 2.10924 0.00001 0.00000 0.00002 0.00002 2.10926 A73 2.07183 -0.00000 0.00002 -0.00003 -0.00001 2.07182 A74 2.10211 -0.00000 -0.00002 0.00001 -0.00001 2.10210 A75 2.09208 -0.00000 -0.00003 0.00001 -0.00002 2.09206 A76 2.10037 0.00000 -0.00001 0.00002 0.00000 2.10037 A77 2.09073 0.00000 0.00004 -0.00003 0.00002 2.09075 A78 2.09247 -0.00000 -0.00004 0.00001 -0.00002 2.09244 A79 2.10024 0.00000 -0.00000 0.00002 0.00001 2.10025 A80 2.09048 0.00000 0.00004 -0.00003 0.00001 2.09049 A81 2.09028 0.00000 0.00006 -0.00003 0.00003 2.09030 A82 2.09503 0.00001 -0.00003 0.00002 -0.00001 2.09503 A83 2.09787 -0.00001 -0.00003 0.00001 -0.00002 2.09785 A84 3.14108 -0.00004 -0.00006 -0.00067 -0.00073 3.14035 A85 3.14093 0.00001 0.00012 -0.00021 -0.00009 3.14084 D1 0.00651 0.00000 -0.00001 0.00006 0.00004 0.00655 D2 3.12274 -0.00000 -0.00002 -0.00001 -0.00003 3.12271 D3 -0.00454 0.00000 -0.00003 0.00003 0.00000 -0.00454 D4 3.13206 0.00000 0.00005 0.00001 0.00007 3.13213 D5 -2.79163 0.00001 -0.00013 0.00027 0.00014 -2.79148 D6 -0.71234 0.00001 -0.00020 0.00034 0.00014 -0.71220 D7 1.41176 0.00001 -0.00015 0.00028 0.00013 1.41189 D8 3.10993 0.00000 0.00019 0.00004 0.00024 3.11017 D9 0.00039 -0.00000 -0.00007 0.00009 0.00002 0.00041 D10 -0.99043 0.00000 0.00018 -0.00001 0.00017 -0.99026 D11 1.09400 -0.00000 0.00023 -0.00006 0.00017 1.09417 D12 -3.12803 0.00000 0.00020 -0.00002 0.00018 -3.12785 D13 2.11145 0.00000 0.00051 -0.00007 0.00043 2.11188 D14 -2.08730 -0.00000 0.00056 -0.00013 0.00043 -2.08687 D15 -0.02615 0.00000 0.00053 -0.00008 0.00044 -0.02570 D16 -0.00551 -0.00000 0.00009 -0.00017 -0.00008 -0.00559 D17 -3.14032 -0.00000 0.00003 -0.00012 -0.00008 -3.14040 D18 -3.11070 -0.00000 -0.00021 -0.00011 -0.00032 -3.11102 D19 0.03768 -0.00000 -0.00027 -0.00006 -0.00032 0.03736 D20 -0.00651 -0.00000 0.00005 -0.00012 -0.00007 -0.00659 D21 -3.12135 -0.00000 0.00005 -0.00005 0.00001 -3.12134 D22 0.00294 0.00000 -0.00007 0.00015 0.00008 0.00301 D23 -3.13361 0.00000 -0.00003 0.00004 0.00001 -3.13360 D24 0.00489 0.00000 0.00003 0.00001 0.00004 0.00493 D25 3.14140 -0.00000 0.00006 -0.00008 -0.00002 3.14138 D26 0.00787 0.00000 -0.00006 0.00017 0.00010 0.00797 D27 -3.14083 0.00000 -0.00001 0.00011 0.00010 -3.14073 D28 -0.00808 -0.00000 0.00002 -0.00011 -0.00009 -0.00817 D29 3.13871 -0.00000 -0.00001 -0.00002 -0.00003 3.13868 D30 -0.90787 -0.00000 -0.00014 0.00001 -0.00012 -0.90800 D31 1.25805 -0.00000 -0.00014 -0.00002 -0.00015 1.25790 D32 -2.97613 0.00000 -0.00016 0.00006 -0.00010 -2.97623 D33 -2.97801 0.00000 -0.00008 -0.00009 -0.00017 -2.97818 D34 -0.81209 -0.00000 -0.00008 -0.00012 -0.00020 -0.81229 D35 1.23691 0.00000 -0.00010 -0.00004 -0.00014 1.23677 D36 1.18834 0.00000 -0.00013 0.00002 -0.00012 1.18823 D37 -2.92892 -0.00000 -0.00013 -0.00002 -0.00015 -2.92907 D38 -0.87992 0.00000 -0.00016 0.00006 -0.00009 -0.88001 D39 1.16371 -0.00001 0.00016 -0.00013 0.00003 1.16374 D40 -0.92082 -0.00000 0.00013 -0.00008 0.00004 -0.92078 D41 -3.02069 -0.00000 0.00012 -0.00008 0.00004 -3.02065 D42 -3.06896 -0.00000 0.00007 0.00001 0.00008 -3.06888 D43 1.12969 0.00000 0.00004 0.00006 0.00010 1.12979 D44 -0.97018 0.00000 0.00003 0.00006 0.00009 -0.97009 D45 -0.96399 -0.00000 0.00013 -0.00009 0.00004 -0.96395 D46 -3.04852 0.00000 0.00009 -0.00004 0.00005 -3.04847 D47 1.13479 0.00000 0.00009 -0.00004 0.00005 1.13484 D48 -3.08900 0.00000 0.00027 -0.00009 0.00018 -3.08882 D49 0.05983 0.00000 0.00019 0.00005 0.00024 0.06006 D50 1.13475 -0.00000 0.00031 -0.00018 0.00013 1.13489 D51 -1.99961 -0.00000 0.00022 -0.00003 0.00019 -1.99941 D52 -0.97761 -0.00000 0.00030 -0.00010 0.00020 -0.97741 D53 2.17122 -0.00000 0.00021 0.00004 0.00026 2.17147 D54 1.12575 0.00000 0.00006 -0.00013 -0.00007 1.12568 D55 -0.97610 -0.00000 0.00004 -0.00013 -0.00009 -0.97619 D56 -3.06638 0.00000 0.00008 -0.00015 -0.00007 -3.06645 D57 -1.06919 -0.00000 0.00006 -0.00013 -0.00007 -1.06926 D58 3.11214 -0.00000 0.00004 -0.00013 -0.00009 3.11205 D59 1.02186 -0.00000 0.00008 -0.00015 -0.00007 1.02179 D60 -3.11807 -0.00000 0.00004 -0.00014 -0.00010 -3.11816 D61 1.06327 -0.00000 0.00002 -0.00015 -0.00012 1.06315 D62 -1.02701 -0.00000 0.00006 -0.00016 -0.00010 -1.02711 D63 1.93739 0.00000 -0.00010 0.00015 0.00005 1.93744 D64 -1.23279 0.00000 -0.00011 0.00007 -0.00004 -1.23282 D65 -2.16817 0.00000 -0.00008 0.00013 0.00005 -2.16812 D66 0.94484 0.00000 -0.00009 0.00005 -0.00003 0.94480 D67 -0.10098 -0.00000 -0.00005 0.00009 0.00004 -0.10094 D68 3.01203 -0.00000 -0.00006 0.00001 -0.00005 3.01199 D69 0.00114 0.00000 -0.00003 0.00005 0.00003 0.00116 D70 -3.13977 0.00000 -0.00004 0.00009 0.00005 -3.13972 D71 3.13579 0.00000 0.00005 -0.00008 -0.00003 3.13576 D72 -0.00512 0.00000 0.00004 -0.00005 -0.00001 -0.00512 D73 3.13908 -0.00000 0.00006 -0.00009 -0.00003 3.13905 D74 0.00630 -0.00000 0.00006 -0.00008 -0.00003 0.00627 D75 0.00424 -0.00000 -0.00002 0.00004 0.00002 0.00426 D76 -3.12855 0.00000 -0.00002 0.00005 0.00003 -3.12852 D77 -3.13871 -0.00000 -0.00004 0.00006 0.00002 -3.13870 D78 0.00301 0.00000 -0.00003 0.00005 0.00003 0.00304 D79 0.00221 0.00000 -0.00003 0.00003 -0.00001 0.00220 D80 -3.13925 0.00000 -0.00002 0.00002 0.00000 -3.13925 D81 -0.00059 -0.00000 -0.00001 -0.00002 -0.00002 -0.00061 D82 -3.14131 0.00000 0.00002 -0.00002 0.00000 -3.14131 D83 3.13199 -0.00000 -0.00001 -0.00002 -0.00003 3.13196 D84 -0.00873 -0.00000 0.00002 -0.00003 -0.00001 -0.00874 D85 0.00202 -0.00000 0.00006 -0.00010 -0.00004 0.00197 D86 -3.13406 -0.00000 -0.00003 -0.00009 -0.00011 -3.13417 D87 3.13811 0.00000 0.00001 0.00001 0.00003 3.13814 D88 0.00204 -0.00000 -0.00007 0.00003 -0.00005 0.00199 D89 -3.03634 -0.00000 -0.00042 -0.00020 -0.00062 -3.03697 D90 0.10600 -0.00000 -0.00043 -0.00023 -0.00066 0.10534 D91 0.11096 -0.00000 -0.00037 -0.00032 -0.00069 0.11027 D92 -3.02988 -0.00001 -0.00038 -0.00035 -0.00073 -3.03061 D93 3.14154 0.00000 -0.00002 0.00002 -0.00000 3.14154 D94 0.00183 -0.00000 -0.00000 0.00000 0.00000 0.00183 D95 -0.00019 -0.00000 -0.00004 0.00003 -0.00001 -0.00020 D96 -3.13990 -0.00000 -0.00002 0.00001 -0.00000 -3.13990 D97 3.14089 -0.00000 0.00004 -0.00002 0.00002 3.14091 D98 -0.00260 0.00000 0.00002 -0.00001 0.00001 -0.00259 D99 -0.00156 -0.00000 0.00002 -0.00002 -0.00000 -0.00156 D100 3.13814 0.00000 -0.00001 -0.00000 -0.00001 3.13812 D101 -3.13576 -0.00000 -0.00004 -0.00003 -0.00007 -3.13583 D102 0.01429 -0.00000 -0.00008 -0.00005 -0.00013 0.01416 D103 0.00509 -0.00000 -0.00003 -0.00000 -0.00003 0.00506 D104 -3.12805 -0.00000 -0.00007 -0.00002 -0.00009 -3.12814 D105 3.13668 0.00000 0.00004 0.00002 0.00006 3.13673 D106 -0.00295 0.00000 0.00004 0.00003 0.00007 -0.00288 D107 -0.00419 0.00000 0.00003 -0.00001 0.00002 -0.00417 D108 3.13937 0.00000 0.00003 0.00001 0.00003 3.13941 D109 -0.00252 0.00000 0.00001 -0.00000 0.00001 -0.00251 D110 -3.14014 -0.00000 -0.00001 0.00000 -0.00001 -3.14015 D111 3.13075 0.00000 0.00005 0.00001 0.00007 3.13082 D112 -0.00687 0.00000 0.00003 0.00002 0.00005 -0.00682 D113 0.00073 -0.00000 -0.00001 0.00002 0.00001 0.00074 D114 -3.13965 -0.00000 -0.00001 -0.00000 -0.00001 -3.13966 D115 3.14032 -0.00000 -0.00001 0.00000 -0.00001 3.14032 D116 -0.00007 -0.00000 -0.00000 -0.00002 -0.00002 -0.00009 D117 -0.00103 -0.00000 0.00000 0.00001 0.00002 -0.00101 D118 -3.14099 -0.00000 -0.00001 0.00002 0.00002 -3.14097 D119 3.13662 0.00000 0.00002 0.00001 0.00003 3.13665 D120 -0.00334 -0.00000 0.00001 0.00002 0.00003 -0.00331 D121 0.00191 0.00000 -0.00000 -0.00002 -0.00002 0.00189 D122 -3.14132 0.00000 0.00001 -0.00003 -0.00002 -3.14134 D123 -3.14088 0.00000 -0.00001 0.00000 -0.00001 -3.14089 D124 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002699 0.000006 NO RMS Displacement 0.000465 0.000004 NO Predicted change in Energy=-3.785475D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743417 -1.728866 2.573858 2 9 0 -3.568150 -1.089379 1.753022 3 9 0 -7.013966 -1.106205 -1.412315 4 8 0 -0.869661 0.259142 -1.273833 5 7 0 -2.106923 2.040860 0.703208 6 7 0 1.543663 -1.027961 0.242402 7 7 0 -1.798865 2.733787 -0.414841 8 7 0 -3.463183 3.760916 0.708508 9 7 0 8.631242 0.987626 -1.660548 10 6 0 -1.555137 -0.220868 -0.146358 11 6 0 -0.890137 -1.574696 0.261179 12 6 0 -1.417296 0.802981 1.005346 13 6 0 -3.035547 -0.462211 -0.472759 14 6 0 -0.804024 -2.529785 -0.932402 15 6 0 0.472612 -1.396488 0.875435 16 6 0 -3.968342 -0.881365 0.476734 17 6 0 -3.516980 -0.274349 -1.770620 18 6 0 2.644837 -0.978237 1.067474 19 6 0 -5.305747 -1.104362 0.193551 20 6 0 -4.850709 -0.485582 -2.106431 21 6 0 -3.101371 2.665254 1.355349 22 6 0 2.396697 -1.325998 2.372927 23 6 0 -5.725230 -0.897371 -1.112563 24 6 0 3.938306 -0.566858 0.502279 25 6 0 -2.642298 3.753261 -0.367001 26 6 0 5.122669 -0.612466 1.252994 27 6 0 3.997373 -0.114117 -0.824017 28 6 0 6.329313 -0.213565 0.702268 29 6 0 5.199575 0.286455 -1.385428 30 6 0 6.375657 0.240391 -0.624199 31 6 0 7.619017 0.652197 -1.196418 32 1 0 -1.537027 -2.016630 1.025660 33 1 0 -0.356138 1.023382 1.147610 34 1 0 -1.831792 0.413783 1.935309 35 1 0 -0.143661 -2.117196 -1.696351 36 1 0 -1.792954 -2.691005 -1.369133 37 1 0 -0.407157 -3.496368 -0.611079 38 1 0 -1.048990 1.217632 -1.335999 39 1 0 -2.809023 0.039255 -2.529489 40 1 0 -5.992732 -1.427677 0.966355 41 1 0 -5.212055 -0.336532 -3.117633 42 1 0 -3.517605 2.295826 2.282311 43 1 0 3.079475 -1.362024 3.209674 44 1 0 -2.655847 4.514237 -1.135125 45 1 0 5.108897 -0.970114 2.277428 46 1 0 3.082026 -0.081058 -1.404310 47 1 0 7.240038 -0.253736 1.290322 48 1 0 5.235330 0.636902 -2.411572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435349 0.000000 3 F 8.743813 4.679027 0.000000 4 O 4.621571 4.273430 6.295699 0.000000 5 N 5.082775 3.610497 6.201494 2.934966 0.000000 6 N 2.562685 5.330702 8.716492 3.127257 4.791324 7 N 5.942289 4.737785 6.552692 2.779417 1.350956 8 N 7.163290 4.962600 6.387083 4.787322 2.190448 9 N 9.355604 12.837118 15.786650 9.536635 11.045580 10 C 3.867426 2.900721 5.673208 1.404096 2.478234 11 C 2.835622 3.103689 6.365638 2.391577 3.840339 12 C 3.679560 2.960780 6.388489 2.406309 1.448867 13 C 5.016658 2.372996 4.138274 2.419324 2.917294 14 C 3.915342 4.114203 6.389075 2.810515 5.026287 15 C 1.751700 4.146352 7.833703 3.026905 4.301049 16 C 5.226553 1.353638 3.590945 3.737253 3.472113 17 C 6.256284 3.617035 3.612379 2.745852 3.669915 18 C 2.539298 6.251683 9.972874 4.400514 5.641530 19 C 6.530562 2.334827 2.344531 4.867362 4.514935 20 C 7.398993 4.111557 2.355133 4.134800 4.669618 21 C 5.964516 3.804379 6.098547 4.205057 1.343161 22 C 1.713479 6.001639 10.145785 5.145933 5.865687 23 C 7.491627 3.591857 1.339517 4.994003 5.002236 24 C 3.981083 7.627862 11.131435 5.191667 6.586757 25 C 7.082757 5.366831 6.619560 4.021624 2.089089 26 C 4.708385 8.718246 12.435657 6.561446 7.720713 27 C 4.974053 8.051671 11.071582 4.902008 6.651223 28 C 6.082863 9.991542 13.539253 7.480217 8.732268 29 C 6.292441 9.413597 12.292714 6.070324 7.799055 30 C 6.769614 10.310130 13.480225 7.274408 8.772563 31 C 8.195018 11.699786 14.739837 8.498126 10.006542 32 H 2.771308 2.348257 6.063783 3.303359 4.109985 33 H 3.289084 3.891954 7.444128 2.590590 2.073163 34 H 3.410335 2.303838 6.353888 3.353834 2.059405 35 H 4.378629 4.968068 6.950098 2.520432 5.186685 36 H 4.786028 3.932478 5.456412 3.092720 5.175299 37 H 3.819909 4.623250 7.071406 3.841485 5.939482 38 H 5.213593 4.605488 6.402108 0.977101 2.440347 39 H 6.464536 4.493327 4.499078 2.320807 3.866484 40 H 6.931845 2.571359 2.608513 5.840347 5.215315 41 H 8.354598 5.195429 2.597574 4.755082 5.467418 42 H 5.868513 3.426706 6.119528 4.879124 2.132744 43 H 2.448674 6.810807 11.104314 6.190775 6.690345 44 H 8.017972 6.369788 7.117542 4.616875 3.130236 45 H 4.440832 8.693697 12.672669 7.061563 7.975725 46 H 4.900019 7.430363 10.147909 3.968450 5.989104 47 H 6.784509 10.850315 14.532983 8.520867 9.642384 48 H 7.115382 9.890660 12.412984 6.221581 8.098249 6 7 8 9 10 6 N 0.000000 7 N 5.074959 0.000000 8 N 6.943998 2.255407 0.000000 9 N 7.610361 10.648380 12.632446 0.000000 10 C 3.225692 2.976823 4.497337 10.368970 0.000000 11 C 2.494524 4.454864 5.940490 10.045655 1.562421 12 C 3.563946 2.427043 3.608759 10.397799 1.547156 13 C 4.669121 3.427410 4.406026 11.816380 1.535057 14 C 3.024446 5.381707 7.024004 10.095872 2.552084 15 C 1.297572 4.887084 6.489773 8.870088 2.556933 16 C 5.518931 4.309392 4.675434 12.915519 2.578383 17 C 5.498208 3.720072 4.736278 12.214090 2.547531 18 C 1.376881 5.976861 7.739272 6.866132 4.436978 19 C 6.850010 5.234477 5.227920 14.214562 3.868226 20 C 6.833680 4.747585 5.280327 13.569531 3.843534 21 C 6.037783 2.198816 1.322795 12.229648 3.602175 22 C 2.314224 6.469640 7.936320 7.777618 4.815091 23 C 7.395254 5.393372 5.489334 14.490058 4.333692 24 C 2.452442 6.682103 8.576375 5.396100 5.542414 25 C 6.383865 1.324008 1.353007 11.679672 4.126053 26 C 3.742087 7.866811 9.650896 4.833126 6.834078 27 C 2.827199 6.471040 8.545432 4.835946 5.594728 28 C 4.876183 8.717918 10.568326 3.510647 7.929991 29 C 4.212269 7.477275 9.565554 3.513356 6.886131 30 C 5.070294 8.548899 10.534371 2.592305 7.958554 31 C 6.465529 9.676796 11.666535 1.162983 9.275234 32 H 3.328905 4.970922 6.098418 10.937777 2.144462 33 H 2.938818 2.729139 4.164208 9.415946 2.158729 34 H 4.042061 3.302530 3.920431 11.078563 2.193777 35 H 2.791461 5.283370 7.166224 9.308069 2.826800 36 H 4.061498 5.508092 6.980942 11.058079 2.766462 37 H 3.259932 6.386720 7.984283 10.143976 3.501816 38 H 3.775696 1.926025 4.059142 9.688402 1.934092 39 H 5.269554 3.571087 4.976275 11.512347 2.705403 40 H 7.581631 6.067455 5.778114 15.053071 4.731466 41 H 7.576782 5.327458 5.872562 13.982610 4.713269 42 H 6.389461 3.228081 2.150886 12.839471 4.010420 43 H 3.357830 7.328777 8.677944 7.749971 5.834793 44 H 7.088682 2.103147 2.149015 11.836868 4.960891 45 H 4.105553 8.287603 9.915882 5.634476 7.130599 46 H 2.444349 5.720621 7.878104 5.656991 4.806794 47 H 5.843480 9.671332 11.446174 3.490568 8.911803 48 H 4.841874 7.606823 9.754921 3.495607 7.209535 11 12 13 14 15 11 C 0.000000 12 C 2.546573 0.000000 13 C 2.525683 2.530660 0.000000 14 C 1.531093 3.903627 3.076659 0.000000 15 C 1.505374 2.902808 3.872683 2.486450 0.000000 16 C 3.162676 3.102304 1.395469 3.836126 4.488472 17 C 3.566428 3.643528 1.396965 3.626256 4.917076 18 C 3.674495 4.435936 5.908076 4.278019 2.220445 19 C 4.441103 4.406474 2.451557 4.854391 5.825781 20 C 4.741084 4.809560 2.442180 4.683244 6.169198 21 C 4.905501 2.535088 3.623168 6.123728 5.431521 22 C 3.914666 4.577049 6.193007 4.755935 2.439172 23 C 5.071889 5.092644 2.798769 5.188015 6.527977 24 C 4.938393 5.550857 7.042463 5.329267 3.583095 25 C 5.643741 3.476797 4.235096 6.570815 6.145423 26 C 6.169556 6.695967 8.340101 6.601345 4.730780 27 C 5.215236 5.788461 7.050285 5.375929 4.117833 28 C 7.359870 7.818899 9.441563 7.676035 5.977478 29 C 6.577217 7.054473 8.319297 6.646777 5.503452 30 C 7.541233 7.981356 9.438609 7.701732 6.306681 31 C 8.915679 9.301906 10.737100 9.007904 7.717564 32 H 1.094625 2.822225 2.628125 2.152819 2.108504 33 H 2.796592 1.093103 3.465807 4.141504 2.572290 34 H 2.764684 1.090006 2.831110 4.236115 3.116198 35 H 2.164129 4.177169 3.549529 1.090837 2.741038 36 H 2.172359 4.241133 2.704635 1.093027 3.441896 37 H 2.164930 4.702936 4.016674 1.093176 2.719046 38 H 3.220762 2.406134 2.741070 3.777040 3.746910 39 H 3.751638 3.874950 2.129065 3.629142 4.942063 40 H 5.153190 5.090380 3.427553 5.634059 6.466058 41 H 5.623913 5.718185 3.427585 5.386681 7.027342 42 H 5.096028 2.875851 3.928048 6.401908 5.615541 43 H 4.949411 5.455938 7.194683 5.796725 3.499371 44 H 6.491725 4.459713 5.034673 7.286192 6.983285 45 H 6.357608 6.881370 8.611240 6.906389 4.862357 46 H 4.558825 5.179949 6.199820 4.617396 3.706296 47 H 8.300832 8.726243 10.427827 8.650309 6.875760 48 H 7.039609 7.480665 8.565888 6.977796 6.133724 16 17 18 19 20 16 C 0.000000 17 C 2.371243 0.000000 18 C 6.640218 6.820427 0.000000 19 C 1.385125 2.783267 7.999464 0.000000 20 C 2.758252 1.391482 8.154728 2.424843 0.000000 21 C 3.755278 4.311111 6.810052 4.518744 4.997186 22 C 6.656348 7.297021 1.373579 8.007899 8.561299 23 C 2.369130 2.386956 8.649689 1.387352 1.386409 24 C 7.912942 7.799546 1.470286 9.264812 9.168356 25 C 4.893878 4.353948 7.238687 5.568185 5.086303 26 C 9.128054 9.159700 2.511545 10.493629 10.524738 27 C 8.107604 7.575436 2.480684 9.410848 8.948247 28 C 10.321750 10.152258 3.780669 11.680193 11.530640 29 C 9.427733 8.743066 3.760700 10.713979 10.105647 30 C 10.462729 9.972136 4.273854 11.786953 11.347041 31 C 11.807546 11.189219 5.703156 13.117432 12.554550 32 H 2.738876 3.843818 4.309059 3.965840 4.809843 33 H 4.138376 4.493450 3.608150 5.471394 5.750385 34 H 2.893043 4.128837 4.767710 4.172152 5.124293 35 H 4.569218 3.844591 4.087992 5.589695 4.998662 36 H 3.378511 2.995611 5.344587 4.159223 3.841532 37 H 4.550122 4.625682 4.298045 5.510472 5.571899 38 H 4.026711 2.916483 4.923706 5.084403 4.236457 39 H 3.350961 1.084174 6.611960 3.867355 2.150096 40 H 2.153217 3.866594 8.649845 1.083378 3.410832 41 H 3.842283 2.166008 8.925114 3.400335 1.084120 42 H 3.682094 4.799172 7.083149 4.372831 5.364182 43 H 7.574412 8.336641 2.219285 8.914894 9.587332 44 H 5.782149 4.906726 7.944555 6.352637 5.546083 45 H 9.254547 9.553875 2.745113 10.621928 10.892508 46 H 7.340743 6.611991 2.665667 8.599712 7.974014 47 H 11.255383 11.184062 4.657300 12.622329 12.560965 48 H 9.764989 8.822932 4.628508 10.996952 10.152894 21 22 23 24 25 21 C 0.000000 22 C 6.869811 0.000000 23 C 5.066312 8.848619 0.000000 24 C 7.793031 2.540114 9.803106 0.000000 25 C 2.088300 7.661433 5.629272 7.919813 0.000000 26 C 8.853743 3.032211 11.106482 1.402985 9.054208 27 C 7.928852 3.775085 9.758368 1.402684 7.697449 28 C 9.881898 4.415210 12.209553 2.425226 9.867566 29 C 9.059594 4.957960 10.992145 2.425362 8.634288 30 C 9.980613 5.221922 12.164064 2.803798 9.681422 31 C 11.202260 6.627677 13.434177 4.233119 10.751704 32 H 4.947313 4.215007 4.833817 5.688149 6.037614 33 H 3.205496 3.820875 6.133908 4.624669 3.869473 34 H 2.649020 4.593306 5.115419 6.025717 4.136383 35 H 6.397870 4.861938 5.743055 4.888761 6.517102 36 H 6.150144 5.780954 4.329636 6.392302 6.576794 37 H 7.006512 4.634263 5.940384 5.357671 7.590293 38 H 3.681200 5.665593 5.137156 5.606853 3.147540 39 H 4.698224 7.279912 3.374790 7.421957 4.300930 40 H 5.026268 8.507133 2.162102 9.979073 6.312319 41 H 5.785609 9.434956 2.144340 9.843065 5.558420 42 H 1.081197 6.935761 5.157062 8.182547 3.147878 43 H 7.606599 1.080569 9.819392 2.949554 8.467434 44 H 3.133638 8.481920 6.221504 8.484189 1.081333 45 H 9.026330 2.737115 11.352340 2.164267 9.454327 46 H 7.307007 4.035724 8.849815 2.145762 6.967489 47 H 10.745673 5.077375 13.201754 3.408884 10.791818 48 H 9.370405 5.899343 11.143396 3.409081 8.714872 26 27 28 29 30 26 C 0.000000 27 C 2.414253 0.000000 28 C 1.385067 2.788795 0.000000 29 C 2.788412 1.385977 2.425861 0.000000 30 C 2.412716 2.412849 1.402761 1.401699 0.000000 31 C 3.718971 3.720514 2.453138 2.454219 1.429322 32 H 6.809912 6.137625 8.076814 7.516605 8.392064 33 H 5.718779 4.912665 6.813488 6.150227 7.004959 34 H 7.062809 6.470836 8.277535 7.777122 8.599032 35 H 6.220698 4.682036 7.160766 5.867230 7.014930 36 H 7.682559 6.361241 8.740688 7.600065 8.710580 37 H 6.509272 5.557414 7.608002 6.807702 7.744037 38 H 6.938409 5.244183 7.787311 6.317761 7.522436 39 H 8.811564 7.018489 9.696254 8.093678 9.382374 40 H 11.148941 10.233918 12.384531 11.564466 12.581310 41 H 11.224306 9.493351 12.157711 10.573112 11.866976 42 H 9.174529 8.481272 10.283743 9.668459 10.514240 43 H 2.926616 4.320934 4.262334 5.322337 5.303880 44 H 9.617250 8.110720 10.318004 8.924374 10.004742 45 H 1.085158 3.403994 2.131411 3.873461 3.389608 46 H 3.392326 1.084293 3.872996 2.149287 3.399986 47 H 2.147867 3.873603 1.084824 3.408069 2.157941 48 H 3.873326 2.148697 3.408239 1.084925 2.156912 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320778 3.263594 0.000000 34 H 9.959033 2.611753 1.780346 0.000000 35 H 8.257036 3.059563 4.242227 4.737572 0.000000 36 H 9.989596 2.501063 4.711169 4.534375 1.776652 37 H 9.053876 2.478940 4.850127 4.878827 1.774644 38 H 8.687551 4.034361 2.585748 3.458382 3.474269 39 H 10.530755 4.299270 4.528379 4.585812 3.528250 40 H 13.938550 4.494852 6.149125 4.652233 6.463518 41 H 13.011728 5.787525 6.604665 6.125470 5.556926 42 H 11.782505 4.909087 3.591870 2.550384 6.832862 43 H 6.639140 5.148836 4.663229 5.375689 5.918443 44 H 10.976882 6.969431 4.762941 5.188482 7.113504 45 H 4.582598 6.843275 5.925970 7.085575 6.685512 46 H 4.600562 5.566582 4.421884 5.961839 3.825729 47 H 2.673614 8.956267 7.704109 9.119193 8.179958 48 H 2.675593 8.044912 6.639402 8.299961 6.085239 36 37 38 39 40 36 H 0.000000 37 H 1.773045 0.000000 38 H 3.978947 4.812406 0.000000 39 H 3.135784 4.685070 2.431194 0.000000 40 H 4.968767 6.161690 6.061277 4.950638 0.000000 41 H 4.504559 6.273310 4.787562 2.502337 4.298722 42 H 6.416849 7.183042 4.510957 5.361681 4.660737 43 H 6.817054 5.595550 6.660480 8.341222 9.345680 44 H 7.260499 8.336727 3.672866 4.689689 7.131435 45 H 7.993398 6.719544 7.467440 9.317657 11.188138 46 H 5.529782 4.946509 4.330884 5.998747 9.475477 47 H 9.726661 8.521126 8.818757 10.754554 13.288691 48 H 7.845917 7.222420 6.402092 8.067385 11.905555 41 42 43 44 45 41 H 0.000000 42 H 6.241784 0.000000 43 H 10.480263 7.600087 0.000000 44 H 5.830480 4.164474 9.289867 0.000000 45 H 11.663196 9.224040 2.267428 10.100241 0.000000 46 H 8.473047 7.924385 4.788499 7.356112 4.295790 47 H 13.209525 11.100054 4.714075 11.249218 2.455472 48 H 10.516365 10.069679 6.343645 8.884464 4.958347 46 47 48 46 H 0.000000 47 H 4.957814 0.000000 48 H 2.483296 4.303036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741013 0.0626724 0.0596309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5734506631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000000 -0.000014 Rot= 1.000000 -0.000014 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2314 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1451 730. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101429 A.U. after 7 cycles NFock= 7 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 0.000004077 -0.000000341 0.000005286 2 9 0.000000363 -0.000002666 0.000004529 3 9 -0.000003416 0.000000836 -0.000001810 4 8 -0.000016129 0.000003159 0.000004373 5 7 -0.000012336 0.000002185 0.000000595 6 7 -0.000012243 0.000004110 0.000010649 7 7 0.000003698 0.000005636 0.000005323 8 7 -0.000007037 -0.000013079 -0.000001735 9 7 -0.000007319 -0.000008221 -0.000011200 10 6 0.000006024 0.000002201 -0.000006214 11 6 0.000004357 0.000005775 0.000000947 12 6 -0.000003641 -0.000002260 -0.000010347 13 6 -0.000000891 -0.000003825 0.000013758 14 6 -0.000001239 0.000002119 0.000003474 15 6 0.000002660 -0.000001041 -0.000021922 16 6 0.000010747 0.000002466 -0.000013781 17 6 -0.000002741 0.000001226 -0.000003442 18 6 0.000013903 0.000001455 0.000004353 19 6 -0.000013651 -0.000000211 -0.000010667 20 6 0.000004367 0.000001176 -0.000001890 21 6 0.000008853 0.000006968 0.000011928 22 6 -0.000004410 -0.000004243 -0.000005821 23 6 0.000003354 -0.000003072 0.000012829 24 6 -0.000002582 -0.000003478 -0.000003775 25 6 0.000012895 -0.000000686 -0.000004644 26 6 -0.000005944 0.000004444 -0.000006448 27 6 0.000000389 -0.000004412 0.000010692 28 6 0.000001812 0.000000934 -0.000008974 29 6 0.000001976 -0.000000598 0.000001894 30 6 -0.000008205 -0.000007893 -0.000008886 31 6 0.000017405 0.000019906 0.000021931 32 1 -0.000003110 -0.000002293 0.000001117 33 1 0.000000692 0.000002226 -0.000000011 34 1 0.000002424 -0.000001835 0.000000914 35 1 -0.000000461 0.000000421 -0.000000644 36 1 -0.000001631 -0.000001439 -0.000003375 37 1 0.000002180 -0.000002002 -0.000003377 38 1 0.000006192 -0.000004440 0.000005657 39 1 -0.000000607 0.000002556 0.000001080 40 1 0.000002535 -0.000000104 0.000000167 41 1 0.000000300 0.000001295 0.000001708 42 1 -0.000000823 -0.000004151 0.000003251 43 1 -0.000000129 -0.000002741 -0.000000930 44 1 -0.000001832 0.000001490 0.000002567 45 1 0.000001110 0.000000388 0.000002077 46 1 -0.000002725 0.000001538 -0.000001023 47 1 -0.000000288 -0.000000358 -0.000001540 48 1 0.000001075 0.000000879 0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021931 RMS 0.000006406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023994 RMS 0.000003622 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.74D-08 DEPred=-3.79D-08 R= 7.23D-01 Trust test= 7.23D-01 RLast= 2.03D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00141 0.00346 0.00451 0.00701 0.00714 Eigenvalues --- 0.00909 0.01001 0.01262 0.01484 0.01603 Eigenvalues --- 0.01687 0.01774 0.01880 0.01969 0.02050 Eigenvalues --- 0.02060 0.02125 0.02133 0.02157 0.02165 Eigenvalues --- 0.02170 0.02172 0.02180 0.02202 0.02207 Eigenvalues --- 0.02223 0.02233 0.02253 0.02261 0.02272 Eigenvalues --- 0.02287 0.02399 0.02483 0.02506 0.02592 Eigenvalues --- 0.02848 0.03856 0.04421 0.04897 0.04965 Eigenvalues --- 0.05419 0.05633 0.05702 0.05840 0.05863 Eigenvalues --- 0.06716 0.07737 0.08081 0.09365 0.12740 Eigenvalues --- 0.14606 0.15683 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16071 0.16136 0.16413 0.16924 Eigenvalues --- 0.17842 0.18764 0.19596 0.21969 0.22319 Eigenvalues --- 0.22684 0.22850 0.23506 0.23882 0.24027 Eigenvalues --- 0.24353 0.24657 0.24773 0.24990 0.25001 Eigenvalues --- 0.25013 0.25297 0.25494 0.25718 0.26178 Eigenvalues --- 0.27021 0.27588 0.28677 0.29275 0.30100 Eigenvalues --- 0.31625 0.32833 0.32982 0.34400 0.34451 Eigenvalues --- 0.34493 0.34569 0.34682 0.34809 0.35027 Eigenvalues --- 0.35389 0.35398 0.35404 0.35477 0.35492 Eigenvalues --- 0.35530 0.35614 0.35780 0.35877 0.35982 Eigenvalues --- 0.36239 0.41232 0.41581 0.42182 0.42340 Eigenvalues --- 0.42758 0.43190 0.44871 0.45183 0.46220 Eigenvalues --- 0.46651 0.46708 0.47302 0.47500 0.47572 Eigenvalues --- 0.48110 0.48308 0.48616 0.49658 0.52128 Eigenvalues --- 0.53049 0.53657 0.55416 0.56432 0.60723 Eigenvalues --- 0.62970 0.65446 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.06749836D-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: 1.33904 0.01340 -0.34584 -0.00660 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039288 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31023 0.00001 0.00004 0.00004 0.00008 3.31031 R2 3.23801 -0.00000 -0.00003 -0.00000 -0.00004 3.23797 R3 2.55800 0.00000 -0.00000 0.00001 0.00001 2.55801 R4 2.53132 0.00000 0.00000 -0.00001 -0.00001 2.53131 R5 2.65336 -0.00001 -0.00001 -0.00003 -0.00004 2.65332 R6 1.84645 -0.00001 -0.00000 -0.00001 -0.00001 1.84644 R7 2.55294 0.00000 -0.00002 0.00000 -0.00002 2.55292 R8 2.73796 -0.00000 0.00001 -0.00002 -0.00001 2.73795 R9 2.53821 -0.00000 0.00001 0.00000 0.00001 2.53822 R10 2.45206 -0.00001 0.00001 -0.00002 -0.00001 2.45205 R11 2.60193 0.00001 0.00002 0.00001 0.00003 2.60196 R12 2.50201 -0.00001 -0.00000 -0.00001 -0.00001 2.50200 R13 2.49972 -0.00000 0.00001 -0.00001 0.00001 2.49973 R14 2.55681 0.00001 0.00002 0.00001 0.00003 2.55685 R15 2.19772 -0.00000 0.00001 -0.00000 0.00001 2.19773 R16 2.95255 -0.00000 0.00001 0.00002 0.00002 2.95257 R17 2.92370 -0.00000 -0.00000 -0.00002 -0.00002 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R19 2.89335 0.00000 -0.00002 0.00000 -0.00002 2.89333 R20 2.84474 -0.00000 -0.00001 -0.00000 -0.00001 2.84473 R21 2.06854 0.00000 -0.00001 0.00000 -0.00000 2.06854 R22 2.06566 0.00000 -0.00000 0.00000 -0.00000 2.06566 R23 2.05981 -0.00000 -0.00001 -0.00000 -0.00001 2.05980 R24 2.63705 -0.00001 -0.00001 -0.00002 -0.00003 2.63702 R25 2.63988 0.00000 0.00002 0.00001 0.00003 2.63991 R26 2.06138 -0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06552 0.00000 -0.00000 0.00000 -0.00000 2.06552 R28 2.06580 0.00000 -0.00000 0.00000 0.00000 2.06581 R29 2.61751 0.00001 0.00000 0.00001 0.00001 2.61752 R30 2.62952 -0.00000 -0.00001 -0.00001 -0.00002 2.62950 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00001 -0.00001 2.59568 R33 2.77844 -0.00000 -0.00001 -0.00001 -0.00001 2.77843 R34 2.62172 -0.00001 -0.00000 -0.00001 -0.00001 2.62170 R35 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R36 2.61993 0.00000 0.00001 0.00001 0.00002 2.61996 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 0.00000 -0.00001 0.00000 -0.00000 2.04316 R39 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04198 R40 2.65126 -0.00000 0.00001 -0.00001 0.00001 2.65127 R41 2.65069 -0.00001 0.00000 -0.00001 -0.00001 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00001 0.00001 0.00002 2.61742 R44 2.05065 0.00000 -0.00002 0.00000 -0.00001 2.05064 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.65083 -0.00001 -0.00000 -0.00001 -0.00001 2.65082 R48 2.05002 -0.00000 -0.00001 -0.00000 -0.00001 2.05001 R49 2.64883 -0.00000 0.00001 -0.00000 0.00001 2.64883 R50 2.05021 -0.00000 -0.00001 -0.00000 -0.00001 2.05020 R51 2.70103 0.00001 -0.00002 0.00001 -0.00001 2.70102 A1 1.56165 0.00000 -0.00001 -0.00000 -0.00001 1.56164 A2 1.87218 -0.00000 0.00001 0.00001 0.00002 1.87220 A3 2.09702 -0.00001 0.00002 -0.00003 -0.00001 2.09701 A4 1.90944 0.00001 -0.00001 0.00002 0.00001 1.90945 A5 2.27618 0.00000 -0.00001 0.00001 0.00001 2.27619 A6 1.95849 0.00001 -0.00002 0.00002 -0.00000 1.95849 A7 1.79238 -0.00000 0.00001 0.00000 0.00001 1.79239 A8 1.79063 0.00000 -0.00003 0.00002 -0.00001 1.79063 A9 1.87327 0.00000 0.00001 0.00002 0.00003 1.87331 A10 1.90500 -0.00000 0.00005 -0.00002 0.00002 1.90503 A11 1.93245 -0.00000 -0.00000 -0.00001 -0.00001 1.93244 A12 1.91912 -0.00000 -0.00004 0.00000 -0.00004 1.91909 A13 1.90678 -0.00000 -0.00001 0.00001 0.00000 1.90678 A14 1.92650 0.00000 -0.00001 0.00001 -0.00000 1.92649 A15 1.94026 0.00000 0.00002 0.00001 0.00002 1.94028 A16 1.97051 -0.00000 -0.00000 0.00000 0.00000 1.97051 A17 1.85508 0.00000 -0.00002 -0.00000 -0.00002 1.85506 A18 1.91880 0.00000 -0.00002 -0.00001 -0.00003 1.91878 A19 1.90269 -0.00000 -0.00001 -0.00001 -0.00001 1.90268 A20 1.87318 0.00000 0.00003 0.00001 0.00004 1.87322 A21 1.94739 0.00000 -0.00001 -0.00001 -0.00003 1.94737 A22 1.89330 -0.00000 0.00001 -0.00003 -0.00001 1.89328 A23 1.87757 0.00000 0.00000 0.00003 0.00003 1.87760 A24 1.89315 0.00000 0.00002 0.00001 0.00003 1.89318 A25 1.94436 -0.00000 -0.00001 -0.00000 -0.00001 1.94435 A26 1.90722 -0.00000 -0.00001 0.00000 -0.00001 1.90721 A27 2.14981 0.00001 0.00002 0.00004 0.00006 2.14987 A28 2.10454 -0.00001 -0.00001 -0.00002 -0.00003 2.10451 A29 2.02881 -0.00000 -0.00001 -0.00001 -0.00003 2.02878 A30 1.92203 -0.00000 0.00004 -0.00001 0.00003 1.92207 A31 1.93115 0.00000 -0.00001 0.00001 0.00001 1.93116 A32 1.92073 0.00000 -0.00002 0.00001 -0.00001 1.92072 A33 1.90041 -0.00000 -0.00000 -0.00000 -0.00000 1.90041 A34 1.89706 -0.00000 -0.00001 -0.00001 -0.00002 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 -0.00005 -0.00008 -0.00013 -3.11829 D61 1.06315 0.00000 -0.00007 -0.00008 -0.00015 1.06300 D62 -1.02711 -0.00000 -0.00004 -0.00009 -0.00014 -1.02725 D63 1.93744 -0.00000 -0.00002 0.00009 0.00007 1.93751 D64 -1.23282 0.00000 -0.00007 0.00013 0.00006 -1.23276 D65 -2.16812 0.00000 -0.00001 0.00010 0.00008 -2.16804 D66 0.94480 0.00000 -0.00007 0.00014 0.00007 0.94488 D67 -0.10094 0.00000 -0.00001 0.00009 0.00008 -0.10086 D68 3.01199 0.00000 -0.00007 0.00014 0.00007 3.01205 D69 0.00116 0.00000 0.00001 0.00003 0.00003 0.00120 D70 -3.13972 0.00000 0.00003 0.00001 0.00003 -3.13968 D71 3.13576 -0.00000 -0.00002 0.00002 0.00000 3.13576 D72 -0.00512 -0.00000 -0.00000 0.00000 -0.00000 -0.00512 D73 3.13905 -0.00000 -0.00001 -0.00002 -0.00003 3.13902 D74 0.00627 -0.00000 -0.00001 -0.00003 -0.00003 0.00624 D75 0.00426 -0.00000 0.00002 -0.00001 0.00000 0.00426 D76 -3.12852 -0.00000 0.00002 -0.00002 -0.00000 -3.12852 D77 -3.13870 0.00000 0.00001 -0.00001 0.00000 -3.13869 D78 0.00304 0.00000 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0.00000 -0.00002 -0.00001 -3.13992 D97 3.14091 -0.00000 0.00002 -0.00002 -0.00000 3.14091 D98 -0.00259 -0.00000 0.00001 0.00000 0.00001 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00001 -0.00001 -0.00157 D100 3.13812 0.00000 -0.00001 0.00002 0.00000 3.13813 D101 -3.13583 -0.00000 -0.00005 -0.00001 -0.00006 -3.13588 D102 0.01416 -0.00000 -0.00009 -0.00003 -0.00012 0.01405 D103 0.00506 -0.00000 -0.00002 -0.00003 -0.00004 0.00502 D104 -3.12814 -0.00000 -0.00006 -0.00004 -0.00010 -3.12824 D105 3.13673 0.00000 0.00004 0.00001 0.00005 3.13678 D106 -0.00288 0.00000 0.00005 0.00001 0.00005 -0.00282 D107 -0.00417 0.00000 0.00001 0.00002 0.00004 -0.00413 D108 3.13941 0.00000 0.00002 0.00002 0.00004 3.13945 D109 -0.00251 0.00000 0.00000 0.00002 0.00002 -0.00248 D110 -3.14015 -0.00000 -0.00000 -0.00000 -0.00001 -3.14015 D111 3.13082 0.00000 0.00004 0.00004 0.00008 3.13091 D112 -0.00682 0.00000 0.00004 0.00001 0.00005 -0.00677 D113 0.00074 -0.00000 0.00001 -0.00002 -0.00001 0.00073 D114 -3.13966 -0.00000 -0.00001 -0.00000 -0.00001 -3.13967 D115 3.14032 -0.00000 -0.00000 -0.00002 -0.00002 3.14030 D116 -0.00009 -0.00000 -0.00001 -0.00000 -0.00002 -0.00010 D117 -0.00101 -0.00000 0.00002 -0.00001 0.00000 -0.00101 D118 -3.14097 -0.00000 0.00002 -0.00004 -0.00002 -3.14099 D119 3.13665 0.00000 0.00002 0.00001 0.00003 3.13669 D120 -0.00331 -0.00000 0.00003 -0.00001 0.00001 -0.00329 D121 0.00189 0.00000 -0.00002 0.00001 -0.00001 0.00188 D122 -3.14134 0.00000 -0.00002 0.00004 0.00001 -3.14133 D123 -3.14089 -0.00000 -0.00001 -0.00000 -0.00001 -3.14090 D124 -0.00093 0.00000 -0.00001 0.00002 0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002561 0.000006 NO RMS Displacement 0.000393 0.000004 NO Predicted change in Energy=-2.432708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743435 -1.729052 2.573783 2 9 0 -3.568320 -1.089481 1.752942 3 9 0 -7.013950 -1.106256 -1.412592 4 8 0 -0.869742 0.259265 -1.273778 5 7 0 -2.106964 2.040804 0.703360 6 7 0 1.543641 -1.027888 0.242360 7 7 0 -1.798818 2.733806 -0.414607 8 7 0 -3.462979 3.761057 0.708874 9 7 0 8.631102 0.987247 -1.661142 10 6 0 -1.555180 -0.220838 -0.146345 11 6 0 -0.890159 -1.574686 0.261136 12 6 0 -1.417367 0.802902 1.005448 13 6 0 -3.035585 -0.462185 -0.472764 14 6 0 -0.804040 -2.529749 -0.932455 15 6 0 0.472601 -1.396496 0.875356 16 6 0 -3.968425 -0.881410 0.476631 17 6 0 -3.516971 -0.274277 -1.770651 18 6 0 2.644832 -0.978239 1.067444 19 6 0 -5.305816 -1.104438 0.193374 20 6 0 -4.850665 -0.485531 -2.106544 21 6 0 -3.101261 2.665310 1.355632 22 6 0 2.396691 -1.326170 2.372848 23 6 0 -5.725242 -0.897403 -1.112744 24 6 0 3.938295 -0.566814 0.502282 25 6 0 -2.642105 3.753389 -0.366664 26 6 0 5.122546 -0.611732 1.253222 27 6 0 3.997485 -0.114741 -0.824233 28 6 0 6.329202 -0.212855 0.702479 29 6 0 5.199684 0.285809 -1.385669 30 6 0 6.375651 0.240404 -0.624216 31 6 0 7.619011 0.652199 -1.196431 32 1 0 -1.537057 -2.016641 1.025595 33 1 0 -0.356218 1.023299 1.147785 34 1 0 -1.831891 0.413616 1.935356 35 1 0 -0.143775 -2.117116 -1.696467 36 1 0 -1.792984 -2.691079 -1.369111 37 1 0 -0.407048 -3.496290 -0.611159 38 1 0 -1.048890 1.217793 -1.335752 39 1 0 -2.809001 0.039386 -2.529482 40 1 0 -5.992824 -1.427802 0.966137 41 1 0 -5.211960 -0.336443 -3.117759 42 1 0 -3.517517 2.295778 2.282541 43 1 0 3.079475 -1.362368 3.209581 44 1 0 -2.655577 4.514425 -1.134729 45 1 0 5.108694 -0.968759 2.277864 46 1 0 3.082222 -0.082177 -1.404686 47 1 0 7.239831 -0.252485 1.290711 48 1 0 5.235530 0.635727 -2.411985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435545 0.000000 3 F 8.743917 4.679023 0.000000 4 O 4.621631 4.273462 6.295650 0.000000 5 N 5.082821 3.610522 6.201592 2.934905 0.000000 6 N 2.562713 5.330835 8.716500 3.127276 4.791274 7 N 5.942275 4.737820 6.552836 2.779336 1.350946 8 N 7.163317 4.962750 6.387546 4.787310 2.190452 9 N 9.355650 12.837238 15.786456 9.536564 11.045674 10 C 3.867485 2.900787 5.673228 1.404076 2.478202 11 C 2.835629 3.103781 6.365659 2.391601 3.840305 12 C 3.679610 2.960821 6.388548 2.406306 1.448862 13 C 5.016711 2.372988 4.138296 2.419295 2.917286 14 C 3.915290 4.114241 6.389041 2.810590 5.026276 15 C 1.751742 4.146499 7.833734 3.026913 4.301019 16 C 5.226678 1.353643 3.590953 3.737232 3.472143 17 C 6.256320 3.617030 3.612375 2.745792 3.669939 18 C 2.539310 6.251844 9.972916 4.400565 5.641519 19 C 6.530691 2.334817 2.344537 4.867337 4.515007 20 C 7.399037 4.111544 2.355137 4.134727 4.669670 21 C 5.964562 3.804531 6.098927 4.205059 1.343166 22 C 1.713461 6.001805 10.145841 5.145976 5.865715 23 C 7.491722 3.591847 1.339513 4.993966 5.002323 24 C 3.981086 7.628014 11.131460 5.191725 6.586748 25 C 7.082745 5.366935 6.619905 4.021571 2.089085 26 C 4.708386 8.718321 12.435660 6.561393 7.720369 27 C 4.974069 8.051917 11.071629 4.902232 6.651632 28 C 6.082880 9.991641 13.539254 7.480192 8.732002 29 C 6.292463 9.413830 12.292739 6.070515 7.799432 30 C 6.769625 10.310288 13.480224 7.274476 8.772608 31 C 8.195025 11.699942 14.739825 8.498195 10.006599 32 H 2.771324 2.348338 6.063820 3.303358 4.109926 33 H 3.289095 3.891999 7.444188 2.590641 2.073147 34 H 3.410414 2.303858 6.353936 3.353818 2.059422 35 H 4.378672 4.968095 6.949944 2.520492 5.186672 36 H 4.785951 3.932448 5.456376 3.092894 5.175368 37 H 3.819764 4.623349 7.071472 3.841529 5.939451 38 H 5.213520 4.605548 6.402269 0.977093 2.440254 39 H 6.464556 4.493336 4.499059 2.320747 3.866497 40 H 6.931988 2.571331 2.608533 5.840324 5.215380 41 H 8.354624 5.195416 2.597570 4.754997 5.467472 42 H 5.868543 3.426811 6.119876 4.879089 2.132719 43 H 2.448628 6.810980 11.104382 6.190841 6.690431 44 H 8.017939 6.369890 7.117912 4.616809 3.130231 45 H 4.440845 8.693716 12.672682 7.061438 7.975102 46 H 4.900035 7.430679 10.147980 3.968846 5.989871 47 H 6.784518 10.850362 14.532964 8.520778 9.641925 48 H 7.115405 9.890942 12.413019 6.221864 8.098878 6 7 8 9 10 6 N 0.000000 7 N 5.074838 0.000000 8 N 6.943910 2.255413 0.000000 9 N 7.610269 10.648359 12.632411 0.000000 10 C 3.225696 2.976784 4.497397 10.368917 0.000000 11 C 2.494539 4.454817 5.940541 10.045550 1.562434 12 C 3.563940 2.427026 3.608762 10.397905 1.547147 13 C 4.669126 3.427439 4.406213 11.816289 1.535055 14 C 3.024464 5.381706 7.024113 10.095650 2.552107 15 C 1.297568 4.886997 6.489750 8.870017 2.556940 16 C 5.518987 4.309442 4.675672 12.915496 2.578411 17 C 5.498176 3.720144 4.736548 12.213891 2.547518 18 C 1.376899 5.976770 7.739177 6.866130 4.437009 19 C 6.850060 5.234577 5.228272 14.214502 3.868259 20 C 6.833641 4.747689 5.280697 13.569285 3.843521 21 C 6.037732 2.198817 1.322799 12.229684 3.602242 22 C 2.314227 6.469591 7.936273 7.777715 4.815120 23 C 7.395269 5.393504 5.489752 14.489903 4.333715 24 C 2.452450 6.682009 8.576247 5.396106 5.542444 25 C 6.383729 1.324002 1.353024 11.679573 4.126067 26 C 3.742136 7.866356 9.650329 4.833242 6.834004 27 C 2.827156 6.471410 8.545804 4.835825 5.594898 28 C 4.876226 8.717534 10.567820 3.510797 7.929946 29 C 4.212235 7.477612 9.565887 3.513194 6.886277 30 C 5.070290 8.548856 10.534267 2.592306 7.958592 31 C 6.465519 9.676768 11.666435 1.162988 9.275272 32 H 3.328933 4.970861 6.098466 10.937704 2.144454 33 H 2.938814 2.729102 4.164124 9.416119 2.158741 34 H 4.042078 3.302530 3.920468 11.078723 2.193760 35 H 2.791566 5.283349 7.166289 9.307889 2.826802 36 H 4.061541 5.508221 6.981187 11.057891 2.766550 37 H 3.259861 6.386686 7.984378 10.143605 3.501835 38 H 3.775545 1.925927 4.059127 9.688204 1.934083 39 H 5.269505 3.571144 4.976492 11.512099 2.705388 40 H 7.581695 6.067547 5.778456 15.053049 4.731497 41 H 7.576718 5.327570 5.872951 13.982284 4.713248 42 H 6.389399 3.228066 2.150917 12.839543 4.010438 43 H 3.357836 7.328787 8.677945 7.750174 5.834840 44 H 7.088514 2.103144 2.149031 11.836689 4.960896 45 H 4.105652 8.286864 9.914962 5.634633 7.130456 46 H 2.444251 5.721413 7.878912 5.656811 4.807094 47 H 5.843532 9.670740 11.445401 3.490847 8.911698 48 H 4.841819 7.607464 9.755589 3.495317 7.209756 11 12 13 14 15 11 C 0.000000 12 C 2.546542 0.000000 13 C 2.525692 2.530649 0.000000 14 C 1.531085 3.903614 3.076675 0.000000 15 C 1.505368 2.902801 3.872690 2.486414 0.000000 16 C 3.162719 3.102330 1.395453 3.836128 4.488542 17 C 3.566422 3.643540 1.396980 3.626255 4.917053 18 C 3.674513 4.435964 5.908104 4.278025 2.220457 19 C 4.441143 4.406523 2.451566 4.854379 5.825847 20 C 4.741073 4.809583 2.442191 4.683213 6.169176 21 C 4.905554 2.535092 3.623337 6.123823 5.431521 22 C 3.914649 4.577092 6.193028 4.755871 2.439171 23 C 5.071912 5.092697 2.798794 5.187995 6.528008 24 C 4.938413 5.550893 7.042489 5.329289 3.583098 25 C 5.643743 3.476787 4.235227 6.570877 6.145350 26 C 6.169613 6.695748 8.340053 6.601544 4.730816 27 C 5.215221 5.788820 7.050413 5.375744 4.117804 28 C 7.359928 7.818752 9.441535 7.676206 5.977514 29 C 6.577203 7.054799 8.319408 6.646613 5.503426 30 C 7.541246 7.981438 9.438640 7.701735 6.306676 31 C 8.915688 9.301996 10.737130 9.007900 7.717554 32 H 1.094623 2.822155 2.628117 2.152801 2.108525 33 H 2.796564 1.093102 3.465812 4.141509 2.572269 34 H 2.764638 1.090001 2.831068 4.236062 3.116214 35 H 2.164146 4.177186 3.549480 1.090839 2.741074 36 H 2.172356 4.241170 2.704711 1.093027 3.441868 37 H 2.164915 4.702895 4.016734 1.093177 2.718942 38 H 3.220743 2.406061 2.741174 3.777125 3.746791 39 H 3.751631 3.874963 2.129085 3.629162 4.942023 40 H 5.153231 5.090421 3.427552 5.634041 6.466138 41 H 5.623890 5.718206 3.427597 5.386642 7.027298 42 H 5.096037 2.875809 3.928145 6.401943 5.615523 43 H 4.949384 5.456023 7.194717 5.796631 3.499366 44 H 6.491719 4.459700 5.034804 7.286253 6.983188 45 H 6.357718 6.880938 8.611147 6.906755 4.862443 46 H 4.558767 5.180581 6.200036 4.616995 3.706231 47 H 8.300902 8.725955 10.427751 8.650564 6.875804 48 H 7.039572 7.481166 8.566057 6.977511 6.133681 16 17 18 19 20 16 C 0.000000 17 C 2.371223 0.000000 18 C 6.640302 6.820423 0.000000 19 C 1.385132 2.783258 7.999546 0.000000 20 C 2.758234 1.391471 8.154719 2.424836 0.000000 21 C 3.755508 4.311338 6.809999 4.519060 4.997487 22 C 6.656437 7.297018 1.373576 8.007989 8.561296 23 C 2.369130 2.386962 8.649734 1.387345 1.386421 24 C 7.913017 7.799538 1.470280 9.264882 9.168336 25 C 4.894040 4.354155 7.238555 5.568436 5.086586 26 C 9.128065 9.159636 2.511554 10.493654 10.524679 27 C 8.107759 7.575501 2.480673 9.410974 8.948272 28 C 10.321777 10.152205 3.780686 11.680229 11.530584 29 C 9.427873 8.743111 3.760698 10.714088 10.105648 30 C 10.462803 9.972120 4.273852 11.787015 11.347001 31 C 11.807615 11.189200 5.703149 13.117488 12.554503 32 H 2.738917 3.843811 4.309087 3.965886 4.809843 33 H 4.138406 4.493477 3.608173 5.471443 5.750415 34 H 2.893052 4.128824 4.767766 4.172187 5.124296 35 H 4.569165 3.844477 4.088102 5.589605 4.998504 36 H 3.378492 2.995713 5.344609 4.159180 3.841570 37 H 4.550197 4.625734 4.297937 5.510550 5.571946 38 H 4.026794 2.916648 4.923565 5.084525 4.236617 39 H 3.350947 1.084173 6.611939 3.867346 2.150071 40 H 2.153219 3.866584 8.649941 1.083378 3.410831 41 H 3.842265 2.165999 8.925078 3.400327 1.084121 42 H 3.682276 4.799329 7.083093 4.373111 5.364422 43 H 7.574512 8.336651 2.219284 8.914995 9.587343 44 H 5.782307 4.906941 7.944385 6.352892 5.546385 45 H 9.254521 9.553789 2.745145 10.621936 10.892446 46 H 7.340964 6.612124 2.665645 8.599884 7.974083 47 H 11.255366 11.183971 4.657314 12.622330 12.560881 48 H 9.765172 8.823021 4.628502 10.997093 10.152923 21 22 23 24 25 21 C 0.000000 22 C 6.869798 0.000000 23 C 5.066664 8.848672 0.000000 24 C 7.792957 2.540114 9.803139 0.000000 25 C 2.088311 7.661352 5.629586 7.919652 0.000000 26 C 8.853276 3.032205 11.106480 1.402989 9.053625 27 C 7.929230 3.775107 9.758444 1.402682 7.697789 28 C 9.881501 4.415228 12.209556 2.425243 9.867041 29 C 9.059936 4.957993 10.992201 2.425372 8.634589 30 C 9.980573 5.221941 12.164082 2.803802 9.681287 31 C 11.202227 6.627694 13.434187 4.233119 10.751577 32 H 4.947356 4.214999 4.833848 5.688175 6.037613 33 H 3.205411 3.820902 6.133964 4.624713 3.869396 34 H 2.649057 4.593383 5.115454 6.025777 4.136402 35 H 6.397939 4.861984 5.742926 4.888888 6.517120 36 H 6.150343 5.780884 4.329625 6.392353 6.577011 37 H 7.006595 4.634078 5.940454 5.357572 7.590330 38 H 3.681179 5.665465 5.137320 5.606711 3.147493 39 H 4.698405 7.279891 3.374786 7.421932 4.301100 40 H 5.026570 8.507240 2.162098 9.979157 6.312560 41 H 5.785914 9.434930 2.144346 9.843014 5.558723 42 H 1.081196 6.935743 5.157365 8.182475 3.147898 43 H 7.606629 1.080567 9.819457 2.949567 8.467407 44 H 3.133649 8.481807 6.221833 8.483981 1.081333 45 H 9.025538 2.737101 11.352334 2.164275 9.453418 46 H 7.307770 4.035744 8.849930 2.145754 6.968284 47 H 10.745041 5.077383 13.201729 3.408895 10.791041 48 H 9.371031 5.899379 11.143475 3.409088 8.715520 26 27 28 29 30 26 C 0.000000 27 C 2.414245 0.000000 28 C 1.385078 2.788795 0.000000 29 C 2.788419 1.385977 2.425869 0.000000 30 C 2.412713 2.412842 1.402755 1.401703 0.000000 31 C 3.718960 3.720508 2.453118 2.454220 1.429318 32 H 6.809985 6.137609 8.076885 7.516592 8.392084 33 H 5.718505 4.913118 6.813311 6.150636 7.005068 34 H 7.062637 6.471177 8.277433 7.777441 8.599138 35 H 6.221011 4.681916 7.161046 5.867129 7.015022 36 H 7.682764 6.361128 8.740880 7.599970 8.710629 37 H 6.509454 5.556995 7.608131 6.807318 7.743904 38 H 6.938053 5.244350 7.787001 6.317892 7.522326 39 H 8.811483 7.018539 9.696182 8.093705 9.382339 40 H 11.148983 10.234053 12.384584 11.564588 12.581387 41 H 11.224227 9.493329 12.157628 10.573063 11.866897 42 H 9.174083 8.481622 10.283371 9.668782 10.514209 43 H 2.926591 4.320992 4.262354 5.322415 5.303928 44 H 9.616599 8.111031 10.317400 8.924644 10.004546 45 H 1.085151 3.403989 2.131401 3.873461 3.389591 46 H 3.392318 1.084293 3.872996 2.149283 3.399980 47 H 2.147873 3.873599 1.084819 3.408075 2.157937 48 H 3.873327 2.148701 3.408240 1.084920 2.156913 31 32 33 34 35 31 C 0.000000 32 H 9.792533 0.000000 33 H 8.320898 3.263518 0.000000 34 H 9.959145 2.611656 1.780335 0.000000 35 H 8.257118 3.059567 4.242300 4.737560 0.000000 36 H 9.989644 2.500996 4.711228 4.534330 1.776650 37 H 9.053736 2.478961 4.850068 4.878759 1.774635 38 H 8.687452 4.034332 2.585649 3.458315 3.474329 39 H 10.530717 4.299263 4.528413 4.585801 3.528150 40 H 13.938621 4.494900 6.149164 4.652265 6.463434 41 H 13.011639 5.787518 6.604695 6.125473 5.556741 42 H 11.782482 4.909084 3.591753 2.550374 6.832882 43 H 6.639188 5.148809 4.663303 5.375806 5.918471 44 H 10.976691 6.969427 4.762864 5.188498 7.113510 45 H 4.582568 6.843409 5.925423 7.085196 6.685990 46 H 4.600558 5.566521 4.422675 5.962399 3.825333 47 H 2.673595 8.956355 7.703766 9.118958 8.180325 48 H 2.675598 8.044871 6.640017 8.300431 6.084984 36 37 38 39 40 36 H 0.000000 37 H 1.773042 0.000000 38 H 3.979205 4.812440 0.000000 39 H 3.135951 4.685120 2.431384 0.000000 40 H 4.968692 6.161770 6.061382 4.950628 0.000000 41 H 4.504606 6.273346 4.787729 2.502305 4.298722 42 H 6.416956 7.183076 4.510900 5.361798 4.661020 43 H 6.816946 5.595312 6.660382 8.341218 9.345798 44 H 7.260736 8.336760 3.672823 4.689867 7.131684 45 H 7.993746 6.719991 7.466933 9.317555 11.188166 46 H 5.529492 4.945792 4.331370 5.998871 9.475652 47 H 9.726929 8.521393 8.818329 10.754445 13.288712 48 H 7.845715 7.221858 6.402423 8.067460 11.905704 41 42 43 44 45 41 H 0.000000 42 H 6.242032 0.000000 43 H 10.480251 7.600115 0.000000 44 H 5.830817 4.164501 9.289808 0.000000 45 H 11.663125 9.223272 2.267323 10.099257 0.000000 46 H 8.473060 7.925079 4.788565 7.356899 4.295788 47 H 13.209419 11.099455 4.714071 11.248345 2.455456 48 H 10.516334 10.070263 6.343734 8.885113 4.958342 46 47 48 46 H 0.000000 47 H 4.957810 0.000000 48 H 2.483299 4.303034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740860 0.0626718 0.0596315 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5602707612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000013 -0.000023 -0.000029 Rot= 1.000000 -0.000012 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1623 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2406 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101431 A.U. after 6 cycles NFock= 6 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 -0.000005060 -0.000000355 -0.000011216 2 9 0.000002824 -0.000002406 0.000003502 3 9 -0.000005305 0.000000065 -0.000000938 4 8 -0.000002965 -0.000004630 -0.000000422 5 7 -0.000009188 0.000012852 0.000017458 6 7 -0.000007637 0.000002032 0.000018357 7 7 0.000003879 0.000005189 -0.000000027 8 7 0.000006480 -0.000014184 -0.000003836 9 7 -0.000013252 0.000003498 0.000014017 10 6 0.000003989 -0.000006657 0.000006128 11 6 0.000002479 0.000013065 -0.000007239 12 6 -0.000001792 -0.000001388 -0.000014645 13 6 -0.000003598 -0.000002445 -0.000007862 14 6 -0.000002276 -0.000002660 -0.000001831 15 6 0.000004758 -0.000002049 -0.000002725 16 6 0.000005919 -0.000001585 -0.000000352 17 6 0.000002675 0.000001558 0.000001636 18 6 0.000003031 0.000000748 -0.000000895 19 6 -0.000012057 0.000000604 -0.000010267 20 6 -0.000006309 -0.000002321 0.000001739 21 6 0.000003986 -0.000002438 -0.000004646 22 6 0.000002888 -0.000001693 -0.000001005 23 6 0.000011164 0.000001128 0.000005557 24 6 0.000004843 -0.000004041 -0.000001949 25 6 0.000000921 0.000000937 0.000005042 26 6 0.000001159 0.000006293 -0.000012262 27 6 0.000000226 -0.000002865 0.000004274 28 6 -0.000017575 -0.000001364 -0.000005096 29 6 0.000004674 -0.000000464 0.000009794 30 6 -0.000001457 0.000005166 0.000008297 31 6 0.000020404 -0.000004084 -0.000027410 32 1 -0.000000893 -0.000003460 0.000004704 33 1 0.000002144 0.000000443 -0.000000898 34 1 -0.000001039 -0.000000809 0.000003149 35 1 -0.000000795 0.000002434 0.000001315 36 1 -0.000002336 -0.000000891 -0.000003732 37 1 0.000001187 -0.000002209 -0.000003890 38 1 0.000001006 0.000002344 0.000002107 39 1 0.000001822 0.000002984 0.000002852 40 1 0.000002728 -0.000000509 0.000000577 41 1 0.000000553 0.000001409 0.000001640 42 1 -0.000002890 0.000001412 0.000005773 43 1 0.000002352 -0.000001667 -0.000001515 44 1 -0.000002060 0.000001941 0.000003199 45 1 0.000000022 -0.000002323 0.000006196 46 1 -0.000002298 0.000000991 -0.000001488 47 1 0.000001903 -0.000000001 0.000000302 48 1 0.000000764 0.000002404 -0.000001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027410 RMS 0.000006142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016369 RMS 0.000003520 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= -1.61D-08 DEPred=-2.43D-08 R= 6.60D-01 Trust test= 6.60D-01 RLast= 1.84D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00138 0.00339 0.00455 0.00584 0.00724 Eigenvalues --- 0.00796 0.00989 0.01269 0.01480 0.01619 Eigenvalues --- 0.01685 0.01791 0.01895 0.01970 0.02049 Eigenvalues --- 0.02063 0.02126 0.02133 0.02161 0.02164 Eigenvalues --- 0.02171 0.02172 0.02185 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02267 0.02274 Eigenvalues --- 0.02393 0.02482 0.02498 0.02580 0.02829 Eigenvalues --- 0.02865 0.03865 0.04875 0.04925 0.05366 Eigenvalues --- 0.05625 0.05694 0.05819 0.05866 0.06034 Eigenvalues --- 0.06753 0.08071 0.08205 0.09358 0.12709 Eigenvalues --- 0.14556 0.15816 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16032 0.16078 0.16229 0.16465 0.17127 Eigenvalues --- 0.17843 0.18768 0.19857 0.21967 0.22294 Eigenvalues --- 0.22684 0.22811 0.23472 0.23972 0.24149 Eigenvalues --- 0.24337 0.24677 0.24789 0.24987 0.25002 Eigenvalues --- 0.25025 0.25452 0.25799 0.26000 0.26132 Eigenvalues --- 0.27398 0.27614 0.28888 0.29300 0.30600 Eigenvalues --- 0.31615 0.32986 0.33407 0.34379 0.34456 Eigenvalues --- 0.34495 0.34528 0.34745 0.34803 0.35100 Eigenvalues --- 0.35388 0.35400 0.35467 0.35480 0.35514 Eigenvalues --- 0.35594 0.35658 0.35769 0.35904 0.35990 Eigenvalues --- 0.36455 0.41434 0.41605 0.42163 0.42543 Eigenvalues --- 0.42829 0.43165 0.44983 0.45563 0.46124 Eigenvalues --- 0.46626 0.46921 0.47241 0.47502 0.47629 Eigenvalues --- 0.47885 0.48518 0.48597 0.49522 0.52721 Eigenvalues --- 0.53089 0.53647 0.56207 0.56432 0.60775 Eigenvalues --- 0.63021 0.65751 1.27289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.64897066D-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: 1.51290 -0.54555 0.03265 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035654 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31031 -0.00001 0.00004 -0.00000 0.00004 3.31035 R2 3.23797 0.00001 -0.00002 0.00001 -0.00001 3.23796 R3 2.55801 0.00000 0.00000 0.00001 0.00001 2.55803 R4 2.53131 0.00001 -0.00000 0.00000 -0.00000 2.53131 R5 2.65332 -0.00000 -0.00002 -0.00001 -0.00003 2.65329 R6 1.84644 0.00000 -0.00001 0.00000 -0.00001 1.84643 R7 2.55292 0.00001 -0.00001 0.00000 -0.00000 2.55291 R8 2.73795 0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53822 -0.00001 0.00000 -0.00000 0.00000 2.53822 R10 2.45205 -0.00001 -0.00000 -0.00001 -0.00002 2.45203 R11 2.60196 -0.00000 0.00002 0.00000 0.00002 2.60198 R12 2.50200 -0.00000 -0.00001 -0.00000 -0.00001 2.50199 R13 2.49973 -0.00001 0.00000 -0.00001 -0.00001 2.49972 R14 2.55685 -0.00001 0.00002 -0.00000 0.00001 2.55686 R15 2.19773 -0.00002 0.00000 -0.00001 -0.00000 2.19773 R16 2.95257 -0.00001 0.00001 -0.00001 0.00000 2.95257 R17 2.92368 0.00000 -0.00001 0.00001 0.00000 2.92369 R18 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89333 0.00001 -0.00001 0.00001 0.00000 2.89333 R20 2.84473 0.00000 -0.00001 -0.00000 -0.00001 2.84472 R21 2.06854 0.00001 -0.00000 0.00001 0.00000 2.06854 R22 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05980 0.00000 -0.00000 0.00000 0.00000 2.05980 R24 2.63702 -0.00000 -0.00001 -0.00001 -0.00002 2.63700 R25 2.63991 -0.00001 0.00001 -0.00000 0.00001 2.63992 R26 2.06139 -0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06552 0.00000 -0.00000 0.00001 0.00001 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61752 0.00001 0.00001 0.00001 0.00002 2.61754 R30 2.62950 0.00000 -0.00001 -0.00000 -0.00001 2.62949 R31 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 -0.00000 -0.00000 -0.00001 2.59567 R33 2.77843 0.00000 -0.00001 -0.00000 -0.00001 2.77842 R34 2.62170 -0.00001 -0.00001 -0.00001 -0.00002 2.62168 R35 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61996 -0.00000 0.00001 0.00000 0.00001 2.61997 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04316 0.00000 -0.00000 0.00001 0.00000 2.04317 R39 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R40 2.65127 -0.00001 0.00000 -0.00001 -0.00001 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00001 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61742 -0.00001 0.00001 -0.00001 0.00000 2.61742 R44 2.05064 0.00001 -0.00001 0.00001 0.00001 2.05064 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00001 -0.00000 -0.00001 2.65081 R48 2.05001 0.00000 -0.00000 0.00000 -0.00000 2.05001 R49 2.64883 -0.00001 0.00000 -0.00001 -0.00000 2.64883 R50 2.05020 0.00000 -0.00000 0.00000 -0.00000 2.05020 R51 2.70102 0.00001 -0.00000 0.00001 0.00001 2.70103 A1 1.56164 0.00000 -0.00001 0.00001 -0.00000 1.56163 A2 1.87220 -0.00000 0.00001 0.00002 0.00003 1.87223 A3 2.09701 -0.00001 -0.00000 -0.00002 -0.00002 2.09699 A4 1.90945 0.00000 0.00000 0.00000 0.00001 1.90946 A5 2.27619 0.00000 0.00000 0.00001 0.00002 2.27621 A6 1.95849 0.00001 0.00000 0.00002 0.00002 1.95852 A7 1.79239 -0.00000 0.00000 -0.00000 0.00000 1.79239 A8 1.79063 0.00001 -0.00000 0.00001 0.00001 1.79064 A9 1.87331 -0.00000 0.00002 -0.00001 0.00000 1.87331 A10 1.90503 -0.00000 0.00001 0.00002 0.00003 1.90506 A11 1.93244 0.00000 -0.00001 0.00000 -0.00000 1.93244 A12 1.91909 0.00000 -0.00002 -0.00000 -0.00002 1.91906 A13 1.90678 -0.00000 0.00000 -0.00001 -0.00001 1.90677 A14 1.92649 0.00000 -0.00000 0.00000 0.00000 1.92649 A15 1.94028 -0.00000 0.00001 -0.00001 0.00000 1.94029 A16 1.97051 -0.00000 0.00000 -0.00000 -0.00000 1.97051 A17 1.85506 0.00000 -0.00001 0.00001 -0.00000 1.85506 A18 1.91878 0.00001 -0.00001 0.00001 0.00000 1.91878 A19 1.90268 -0.00000 -0.00001 0.00000 -0.00000 1.90267 A20 1.87322 -0.00000 0.00002 -0.00002 0.00000 1.87322 A21 1.94737 0.00001 -0.00001 0.00005 0.00004 1.94741 A22 1.89328 -0.00001 -0.00001 -0.00002 -0.00003 1.89326 A23 1.87760 -0.00000 0.00002 -0.00001 0.00001 1.87761 A24 1.89318 -0.00000 0.00001 0.00001 0.00002 1.89320 A25 1.94435 -0.00000 -0.00000 -0.00002 -0.00003 1.94432 A26 1.90721 0.00000 -0.00001 -0.00001 -0.00001 1.90720 A27 2.14987 -0.00000 0.00003 -0.00000 0.00003 2.14990 A28 2.10451 0.00000 -0.00002 0.00000 -0.00002 2.10449 A29 2.02878 0.00000 -0.00001 0.00000 -0.00001 2.02877 A30 1.92207 -0.00000 0.00001 -0.00002 -0.00001 1.92206 A31 1.93116 0.00000 0.00000 0.00001 0.00002 1.93117 A32 1.92072 0.00000 -0.00001 0.00002 0.00001 1.92073 A33 1.90041 0.00000 -0.00000 -0.00000 -0.00001 1.90040 A34 1.89705 -0.00000 -0.00001 -0.00001 -0.00001 1.89703 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89176 A36 1.98155 -0.00000 -0.00000 -0.00001 -0.00002 1.98153 A37 2.10958 0.00000 -0.00001 -0.00000 -0.00002 2.10956 A38 2.19175 0.00000 0.00002 0.00002 0.00003 2.19178 A39 2.08297 -0.00000 0.00000 -0.00000 0.00000 2.08297 A40 2.04143 0.00000 -0.00001 0.00000 -0.00001 2.04142 A41 2.15878 -0.00000 0.00001 0.00000 0.00001 2.15880 A42 2.13428 -0.00000 0.00001 -0.00000 0.00000 2.13428 A43 2.05349 -0.00000 0.00001 -0.00001 -0.00001 2.05348 A44 2.09539 0.00000 -0.00001 0.00002 0.00001 2.09539 A45 1.99971 -0.00000 -0.00001 -0.00001 -0.00002 1.99969 A46 2.07525 -0.00000 -0.00000 -0.00001 -0.00001 2.07525 A47 2.20821 0.00001 0.00001 0.00002 0.00003 2.20824 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11119 -0.00000 -0.00000 -0.00001 -0.00001 2.11117 A50 2.12276 0.00000 0.00000 0.00001 0.00001 2.12277 A51 2.06769 0.00000 0.00000 0.00000 0.00001 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 -0.00000 -0.00000 -0.00001 2.09350 A54 1.92851 -0.00000 -0.00000 -0.00001 -0.00001 1.92850 A55 2.14410 0.00001 -0.00002 0.00001 -0.00001 2.14409 A56 2.21055 -0.00000 0.00003 -0.00000 0.00002 2.21057 A57 1.92337 -0.00000 0.00002 -0.00000 0.00001 1.92338 A58 2.10713 0.00000 -0.00002 0.00001 -0.00001 2.10712 A59 2.25267 0.00000 0.00000 -0.00001 -0.00000 2.25267 A60 2.06955 -0.00000 0.00001 0.00000 0.00001 2.06956 A61 2.08605 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12759 0.00000 -0.00001 -0.00000 -0.00001 2.12758 A63 2.12690 0.00000 0.00001 0.00001 0.00002 2.12691 A64 2.08384 -0.00000 -0.00000 -0.00000 -0.00000 2.08383 A65 2.07245 -0.00000 -0.00001 -0.00001 -0.00001 2.07244 A66 2.00376 -0.00000 -0.00000 -0.00001 -0.00001 2.00376 A67 2.12256 0.00000 0.00000 0.00001 0.00001 2.12257 A68 2.15685 -0.00000 0.00000 -0.00001 -0.00001 2.15684 A69 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A70 2.10036 -0.00000 0.00001 0.00000 0.00001 2.10037 A71 2.07296 -0.00000 -0.00001 -0.00000 -0.00001 2.07295 A72 2.10928 0.00000 0.00001 0.00000 0.00001 2.10929 A73 2.07181 -0.00000 -0.00000 -0.00000 -0.00001 2.07181 A74 2.10209 0.00000 -0.00000 0.00000 -0.00000 2.10209 A75 2.09205 0.00001 -0.00000 0.00001 0.00001 2.09206 A76 2.10037 -0.00000 0.00000 -0.00001 -0.00001 2.10037 A77 2.09076 -0.00000 0.00000 -0.00001 -0.00000 2.09075 A78 2.09243 0.00000 -0.00001 0.00001 0.00000 2.09243 A79 2.10026 -0.00000 0.00001 0.00000 0.00001 2.10027 A80 2.09049 -0.00000 0.00000 -0.00001 -0.00001 2.09049 A81 2.09032 -0.00001 0.00001 -0.00002 -0.00001 2.09031 A82 2.09501 0.00001 -0.00001 0.00002 0.00001 2.09502 A83 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A84 3.14077 -0.00001 0.00024 -0.00040 -0.00016 3.14061 A85 3.14138 -0.00002 0.00028 -0.00061 -0.00033 3.14105 D1 0.00653 -0.00000 -0.00001 -0.00002 -0.00004 0.00649 D2 3.12268 0.00000 -0.00001 0.00002 0.00001 3.12269 D3 -0.00451 -0.00000 0.00002 0.00000 0.00002 -0.00450 D4 3.13221 0.00000 0.00004 0.00002 0.00007 3.13228 D5 -2.79122 -0.00000 0.00013 0.00019 0.00033 -2.79089 D6 -0.71195 0.00000 0.00013 0.00019 0.00032 -0.71163 D7 1.41215 0.00000 0.00013 0.00021 0.00034 1.41248 D8 3.11032 -0.00000 0.00007 -0.00005 0.00002 3.11034 D9 0.00033 -0.00000 -0.00004 -0.00003 -0.00007 0.00026 D10 -0.99029 -0.00000 -0.00002 -0.00027 -0.00029 -0.99057 D11 1.09415 -0.00000 -0.00001 -0.00024 -0.00025 1.09390 D12 -3.12787 -0.00000 -0.00002 -0.00026 -0.00028 -3.12815 D13 2.11214 -0.00000 0.00012 -0.00030 -0.00018 2.11197 D14 -2.08660 -0.00000 0.00012 -0.00027 -0.00014 -2.08675 D15 -0.02544 -0.00000 0.00012 -0.00029 -0.00017 -0.02560 D16 -0.00548 0.00000 0.00006 0.00006 0.00012 -0.00536 D17 -3.14044 0.00000 -0.00002 0.00002 -0.00000 -3.14045 D18 -3.11117 0.00000 -0.00007 0.00009 0.00002 -3.11115 D19 0.03705 0.00000 -0.00015 0.00005 -0.00010 0.03695 D20 -0.00658 0.00000 0.00000 0.00004 0.00005 -0.00654 D21 -3.12133 0.00000 0.00001 -0.00001 0.00000 -3.12132 D22 0.00303 -0.00000 0.00001 -0.00004 -0.00003 0.00300 D23 -3.13362 -0.00000 -0.00001 -0.00004 -0.00005 -3.13367 D24 0.00495 -0.00000 0.00001 -0.00001 -0.00000 0.00495 D25 3.14143 0.00000 0.00002 0.00002 0.00004 3.14147 D26 0.00788 -0.00000 -0.00005 -0.00007 -0.00012 0.00777 D27 -3.14065 -0.00000 0.00004 -0.00002 0.00002 -3.14064 D28 -0.00813 0.00000 0.00002 0.00005 0.00007 -0.00805 D29 3.13870 0.00000 0.00001 0.00002 0.00003 3.13873 D30 -0.90802 -0.00000 -0.00001 0.00008 0.00007 -0.90795 D31 1.25786 0.00000 -0.00002 0.00009 0.00008 1.25793 D32 -2.97624 0.00000 -0.00000 0.00008 0.00008 -2.97616 D33 -2.97823 -0.00000 -0.00002 0.00007 0.00005 -2.97818 D34 -0.81236 0.00000 -0.00003 0.00008 0.00005 -0.81230 D35 1.23674 0.00000 -0.00001 0.00006 0.00005 1.23679 D36 1.18820 -0.00000 -0.00001 0.00007 0.00007 1.18827 D37 -2.92910 0.00000 -0.00001 0.00008 0.00007 -2.92904 D38 -0.88001 -0.00000 0.00000 0.00007 0.00007 -0.87994 D39 1.16367 -0.00000 -0.00004 -0.00011 -0.00015 1.16352 D40 -0.92083 -0.00000 -0.00003 -0.00013 -0.00016 -0.92098 D41 -3.02070 0.00000 -0.00003 -0.00011 -0.00014 -3.02084 D42 -3.06892 -0.00000 -0.00002 -0.00012 -0.00014 -3.06906 D43 1.12977 -0.00000 -0.00001 -0.00013 -0.00015 1.12962 D44 -0.97011 0.00000 -0.00001 -0.00012 -0.00013 -0.97023 D45 -0.96402 -0.00000 -0.00003 -0.00013 -0.00017 -0.96418 D46 -3.04852 -0.00000 -0.00003 -0.00015 -0.00017 -3.04869 D47 1.13480 -0.00000 -0.00002 -0.00013 -0.00015 1.13464 D48 -3.08880 -0.00000 0.00000 -0.00016 -0.00016 -3.08896 D49 0.06012 -0.00000 0.00002 -0.00018 -0.00017 0.05995 D50 1.13487 -0.00000 -0.00001 -0.00014 -0.00015 1.13472 D51 -1.99939 -0.00000 0.00000 -0.00016 -0.00016 -1.99956 D52 -0.97738 -0.00000 0.00001 -0.00013 -0.00012 -0.97750 D53 2.17154 -0.00000 0.00003 -0.00015 -0.00013 2.17141 D54 1.12558 -0.00000 -0.00005 -0.00006 -0.00011 1.12547 D55 -0.97632 0.00000 -0.00006 -0.00005 -0.00011 -0.97642 D56 -3.06656 -0.00000 -0.00006 -0.00007 -0.00012 -3.06669 D57 -1.06936 -0.00000 -0.00005 -0.00006 -0.00011 -1.06948 D58 3.11193 0.00000 -0.00006 -0.00005 -0.00011 3.11182 D59 1.02168 -0.00000 -0.00006 -0.00007 -0.00012 1.02155 D60 -3.11829 0.00000 -0.00006 -0.00005 -0.00011 -3.11840 D61 1.06300 0.00000 -0.00007 -0.00004 -0.00011 1.06289 D62 -1.02725 -0.00000 -0.00007 -0.00006 -0.00012 -1.02737 D63 1.93751 0.00000 0.00004 0.00010 0.00013 1.93764 D64 -1.23276 0.00000 0.00003 0.00015 0.00018 -1.23258 D65 -2.16804 -0.00000 0.00004 0.00010 0.00014 -2.16790 D66 0.94488 0.00000 0.00004 0.00015 0.00019 0.94506 D67 -0.10086 0.00000 0.00004 0.00010 0.00014 -0.10072 D68 3.01205 0.00000 0.00004 0.00015 0.00018 3.01224 D69 0.00120 -0.00000 0.00002 0.00001 0.00003 0.00123 D70 -3.13968 -0.00000 0.00002 -0.00002 -0.00000 -3.13969 D71 3.13576 -0.00000 0.00000 0.00003 0.00003 3.13579 D72 -0.00512 -0.00000 -0.00000 0.00001 0.00001 -0.00512 D73 3.13902 -0.00000 -0.00002 0.00000 -0.00001 3.13900 D74 0.00624 -0.00000 -0.00002 -0.00001 -0.00003 0.00621 D75 0.00426 0.00000 0.00000 -0.00002 -0.00002 0.00424 D76 -3.12852 -0.00000 -0.00000 -0.00003 -0.00003 -3.12855 D77 -3.13869 0.00000 0.00000 -0.00002 -0.00002 -3.13871 D78 0.00305 0.00000 0.00000 -0.00002 -0.00001 0.00304 D79 0.00220 0.00000 0.00000 0.00001 0.00001 0.00221 D80 -3.13924 0.00000 0.00001 0.00001 0.00002 -3.13922 D81 -0.00061 0.00000 -0.00000 0.00002 0.00001 -0.00060 D82 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D83 3.13196 0.00000 -0.00000 0.00003 0.00003 3.13199 D84 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00872 D85 0.00194 0.00000 -0.00002 0.00002 0.00000 0.00194 D86 -3.13427 -0.00000 -0.00005 -0.00000 -0.00005 -3.13432 D87 3.13815 0.00000 0.00001 0.00002 0.00002 3.13817 D88 0.00194 -0.00000 -0.00002 -0.00001 -0.00003 0.00191 D89 -3.03764 -0.00000 -0.00032 -0.00018 -0.00050 -3.03814 D90 0.10465 -0.00000 -0.00033 -0.00015 -0.00048 0.10417 D91 0.10954 -0.00000 -0.00035 -0.00017 -0.00052 0.10902 D92 -3.03135 -0.00000 -0.00035 -0.00015 -0.00050 -3.03185 D93 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D94 0.00183 -0.00000 -0.00000 -0.00001 -0.00001 0.00181 D95 -0.00020 0.00000 -0.00000 0.00000 -0.00000 -0.00020 D96 -3.13992 0.00000 -0.00001 -0.00001 -0.00002 -3.13994 D97 3.14091 -0.00000 -0.00000 -0.00002 -0.00002 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D99 -0.00157 0.00000 -0.00000 0.00000 -0.00000 -0.00157 D100 3.13813 0.00000 0.00000 0.00002 0.00002 3.13814 D101 -3.13588 0.00000 -0.00003 0.00001 -0.00002 -3.13590 D102 0.01405 -0.00000 -0.00006 -0.00000 -0.00006 0.01399 D103 0.00502 -0.00000 -0.00002 -0.00002 -0.00004 0.00497 D104 -3.12824 -0.00000 -0.00005 -0.00003 -0.00008 -3.12832 D105 3.13678 -0.00000 0.00002 -0.00001 0.00001 3.13680 D106 -0.00282 -0.00000 0.00003 -0.00001 0.00001 -0.00281 D107 -0.00413 0.00000 0.00002 0.00002 0.00004 -0.00410 D108 3.13945 0.00000 0.00002 0.00002 0.00004 3.13948 D109 -0.00248 0.00000 0.00001 0.00000 0.00001 -0.00247 D110 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14015 D111 3.13091 0.00000 0.00004 0.00001 0.00005 3.13096 D112 -0.00677 0.00000 0.00002 0.00001 0.00004 -0.00673 D113 0.00073 0.00000 -0.00001 0.00000 -0.00000 0.00073 D114 -3.13967 -0.00000 -0.00000 -0.00001 -0.00001 -3.13969 D115 3.14030 0.00000 -0.00001 0.00001 -0.00000 3.14030 D116 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 -0.00012 D117 -0.00101 0.00000 0.00000 0.00002 0.00002 -0.00099 D118 -3.14099 0.00000 -0.00001 0.00002 0.00001 -3.14098 D119 3.13669 0.00000 0.00002 0.00002 0.00003 3.13672 D120 -0.00329 0.00000 0.00001 0.00002 0.00003 -0.00327 D121 0.00188 -0.00000 -0.00000 -0.00002 -0.00003 0.00185 D122 -3.14133 -0.00000 0.00001 -0.00002 -0.00002 -3.14135 D123 -3.14090 -0.00000 -0.00001 -0.00001 -0.00002 -3.14091 D124 -0.00092 -0.00000 0.00001 -0.00001 -0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002014 0.000006 NO RMS Displacement 0.000357 0.000004 NO Predicted change in Energy=-1.324024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743387 -1.729427 2.573666 2 9 0 -3.568259 -1.089803 1.752931 3 9 0 -7.014103 -1.106199 -1.412378 4 8 0 -0.869859 0.259098 -1.273899 5 7 0 -2.106688 2.040810 0.703299 6 7 0 1.543550 -1.027882 0.242347 7 7 0 -1.798150 2.733938 -0.414479 8 7 0 -3.462476 3.761230 0.708712 9 7 0 8.630966 0.987800 -1.660867 10 6 0 -1.555226 -0.220944 -0.146418 11 6 0 -0.890231 -1.574810 0.261050 12 6 0 -1.417304 0.802787 1.005372 13 6 0 -3.035661 -0.462255 -0.472734 14 6 0 -0.804139 -2.529874 -0.932544 15 6 0 0.472531 -1.396651 0.875265 16 6 0 -3.968437 -0.881596 0.476656 17 6 0 -3.517148 -0.274174 -1.770567 18 6 0 2.644758 -0.978320 1.067430 19 6 0 -5.305858 -1.104586 0.193470 20 6 0 -4.850858 -0.485395 -2.106391 21 6 0 -3.101018 2.665391 1.355452 22 6 0 2.396623 -1.326457 2.372776 23 6 0 -5.725375 -0.897397 -1.112584 24 6 0 3.938196 -0.566789 0.502299 25 6 0 -2.641311 3.753623 -0.366612 26 6 0 5.122374 -0.611210 1.253377 27 6 0 3.997439 -0.115090 -0.824338 28 6 0 6.329007 -0.212257 0.702633 29 6 0 5.199614 0.285538 -1.385774 30 6 0 6.375514 0.240593 -0.624194 31 6 0 7.618857 0.652452 -1.196415 32 1 0 -1.537137 -2.016758 1.025511 33 1 0 -0.356130 1.023036 1.147767 34 1 0 -1.831917 0.413537 1.935257 35 1 0 -0.143958 -2.117196 -1.696604 36 1 0 -1.793102 -2.691280 -1.369139 37 1 0 -0.407049 -3.496391 -0.611290 38 1 0 -1.048714 1.217686 -1.335732 39 1 0 -2.809234 0.039613 -2.529398 40 1 0 -5.992799 -1.428034 0.966256 41 1 0 -5.212227 -0.336170 -3.117559 42 1 0 -3.517551 2.295767 2.282203 43 1 0 3.079417 -1.362803 3.209495 44 1 0 -2.654511 4.514761 -1.134580 45 1 0 5.108493 -0.967869 2.278150 46 1 0 3.082226 -0.082877 -1.404892 47 1 0 7.239577 -0.251504 1.290982 48 1 0 5.235499 0.635154 -2.412190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435427 0.000000 3 F 8.743890 4.679027 0.000000 4 O 4.621748 4.273476 6.295629 0.000000 5 N 5.082901 3.610908 6.201812 2.934887 0.000000 6 N 2.562708 5.330693 8.716518 3.127278 4.790991 7 N 5.942226 4.738349 6.553520 2.779418 1.350944 8 N 7.163424 4.963275 6.387874 4.787205 2.190441 9 N 9.355667 12.837115 15.786537 9.536583 11.045149 10 C 3.867558 2.900818 5.673241 1.404059 2.478238 11 C 2.835631 3.103671 6.365671 2.391591 3.840321 12 C 3.679706 2.960970 6.388576 2.406320 1.448862 13 C 5.016720 2.372985 4.138308 2.419280 2.917427 14 C 3.915234 4.114114 6.389111 2.810553 5.026307 15 C 1.751762 4.146376 7.833732 3.026949 4.300940 16 C 5.226619 1.353650 3.590958 3.737220 3.472453 17 C 6.256378 3.617029 3.612376 2.745760 3.669954 18 C 2.539316 6.251713 9.972933 4.400632 5.641275 19 C 6.530629 2.334821 2.344537 4.867329 4.515322 20 C 7.399062 4.111537 2.355139 4.134690 4.669747 21 C 5.964722 3.804968 6.099017 4.204974 1.343166 22 C 1.713457 6.001669 10.145820 5.146079 5.865616 23 C 7.491702 3.591845 1.339512 4.993951 5.002538 24 C 3.981092 7.627876 11.131478 5.191759 6.586395 25 C 7.082743 5.367538 6.620634 4.021556 2.089081 26 C 4.708407 8.718125 12.435648 6.561358 7.719788 27 C 4.974070 8.051842 11.071682 4.902317 6.651463 28 C 6.082904 9.991450 13.539239 7.480142 8.731395 29 C 6.292472 9.413746 12.292783 6.070561 7.799183 30 C 6.769648 10.310154 13.480242 7.274468 8.772159 31 C 8.195056 11.699814 14.739844 8.498178 10.006132 32 H 2.771305 2.348157 6.063793 3.303342 4.109996 33 H 3.289099 3.892053 7.444231 2.590750 2.073130 34 H 3.410579 2.303944 6.353842 3.353817 2.059426 35 H 4.378692 4.967963 6.949949 2.520394 5.186604 36 H 4.785880 3.932332 5.456483 3.092924 5.175521 37 H 3.819634 4.623251 7.071628 3.841477 5.939488 38 H 5.213492 4.605698 6.402513 0.977090 2.440183 39 H 6.464664 4.493333 4.499060 2.320695 3.866354 40 H 6.931869 2.571314 2.608551 5.840311 5.215734 41 H 8.354672 5.195408 2.597564 4.754954 5.467483 42 H 5.868792 3.427066 6.119573 4.878950 2.132715 43 H 2.448618 6.810851 11.104355 6.190974 6.690387 44 H 8.017897 6.370541 7.118877 4.616824 3.130230 45 H 4.440885 8.693489 12.672666 7.061388 7.974406 46 H 4.900022 7.430659 10.148059 3.969015 5.989937 47 H 6.784543 10.850136 14.532930 8.520697 9.641200 48 H 7.115411 9.890898 12.413085 6.221939 8.098757 6 7 8 9 10 6 N 0.000000 7 N 5.074414 0.000000 8 N 6.943586 2.255408 0.000000 9 N 7.610300 10.647485 12.631633 0.000000 10 C 3.225632 2.976944 4.497394 10.368854 0.000000 11 C 2.494548 4.454882 5.940553 10.045592 1.562435 12 C 3.563736 2.427008 3.608756 10.397634 1.547149 13 C 4.669096 3.427898 4.406337 11.816282 1.535057 14 C 3.024565 5.381837 7.024134 10.095826 2.552113 15 C 1.297558 4.886839 6.489665 8.870042 2.556936 16 C 5.518904 4.310029 4.676074 12.915440 2.578424 17 C 5.498233 3.720573 4.736485 12.213979 2.547514 18 C 1.376908 5.976316 7.738884 6.866142 4.436994 19 C 6.850012 5.235254 5.228737 14.214489 3.868279 20 C 6.833690 4.748231 5.280741 13.569391 3.843516 21 C 6.037490 2.198822 1.322796 12.229143 3.602224 22 C 2.314218 6.469291 7.936165 7.777730 4.815144 23 C 7.395279 5.394168 5.490049 14.489966 4.333729 24 C 2.452450 6.681389 8.575798 5.396121 5.542394 25 C 6.383313 1.323997 1.353030 11.678574 4.126166 26 C 3.742162 7.865457 9.649587 4.833205 6.833892 27 C 2.827115 6.470997 8.545551 4.835878 5.594897 28 C 4.876239 8.716576 10.567013 3.510739 7.929823 29 C 4.212202 7.477083 9.565516 3.513265 6.886246 30 C 5.070285 8.548072 10.533640 2.592311 7.958513 31 C 6.465517 9.675951 11.665760 1.162987 9.275188 32 H 3.328942 4.970998 6.098560 10.937747 2.144457 33 H 2.938509 2.728960 4.164116 9.415814 2.158757 34 H 4.041957 3.302523 3.920482 11.078529 2.193740 35 H 2.791741 5.283342 7.166170 9.308145 2.826751 36 H 4.061653 5.508575 6.981344 11.058116 2.766621 37 H 3.259919 6.386776 7.984428 10.143732 3.501852 38 H 3.775281 1.925976 4.059016 9.687867 1.934084 39 H 5.269616 3.571353 4.976194 11.512236 2.705368 40 H 7.581605 6.068239 5.779042 15.052991 4.731508 41 H 7.576805 5.328051 5.872875 13.982448 4.713238 42 H 6.389241 3.228069 2.150928 12.839199 4.010331 43 H 3.357830 7.328515 8.677902 7.750191 5.834887 44 H 7.088056 2.103147 2.149032 11.835473 4.961027 45 H 4.105717 8.285853 9.914082 5.634564 7.130329 46 H 2.444167 5.721314 7.878934 5.656889 4.807159 47 H 5.843553 9.669641 11.444431 3.490737 8.911544 48 H 4.841771 7.607100 9.755365 3.495431 7.209756 11 12 13 14 15 11 C 0.000000 12 C 2.546525 0.000000 13 C 2.525686 2.530654 0.000000 14 C 1.531086 3.903603 3.076713 0.000000 15 C 1.505363 2.902745 3.872674 2.486413 0.000000 16 C 3.162655 3.102412 1.395442 3.836071 4.488470 17 C 3.566485 3.643491 1.396987 3.626414 4.917104 18 C 3.674534 4.435825 5.908096 4.278096 2.220473 19 C 4.441108 4.406598 2.451572 4.854361 5.825797 20 C 4.741115 4.809550 2.442194 4.683347 6.169208 21 C 4.905568 2.535102 3.623356 6.123834 5.431483 22 C 3.914649 4.577064 6.193019 4.755863 2.439180 23 C 5.071921 5.092724 2.798807 5.188059 6.528004 24 C 4.938422 5.550694 7.042464 5.329373 3.583101 25 C 5.643797 3.476776 4.235611 6.570982 6.145209 26 C 6.169656 6.695393 8.339975 6.601748 4.730849 27 C 5.215187 5.788764 7.050437 5.375690 4.117770 28 C 7.359955 7.818395 9.441451 7.676388 5.977533 29 C 6.577167 7.054696 8.319410 6.646579 5.503396 30 C 7.541246 7.981201 9.438599 7.701817 6.306675 31 C 8.915687 9.301757 10.737087 9.007979 7.717555 32 H 1.094626 2.822162 2.628078 2.152801 2.108523 33 H 2.796486 1.093104 3.465833 4.141445 2.572124 34 H 2.764646 1.090001 2.830977 4.236068 3.116223 35 H 2.164143 4.177126 3.549456 1.090839 2.741122 36 H 2.172372 4.241230 2.704820 1.093030 3.441875 37 H 2.164928 4.702886 4.016812 1.093179 2.718899 38 H 3.220694 2.405987 2.741337 3.777113 3.746659 39 H 3.751738 3.874855 2.129086 3.629409 4.942121 40 H 5.153160 5.090505 3.427548 5.633976 6.466046 41 H 5.623956 5.718149 3.427599 5.386823 7.027356 42 H 5.096002 2.875817 3.927923 6.401875 5.615530 43 H 4.949381 5.456045 7.194718 5.796598 3.499376 44 H 6.491791 4.459690 5.035277 7.286397 6.983026 45 H 6.357811 6.880496 8.611055 6.907072 4.862519 46 H 4.558689 5.180690 6.200112 4.616789 3.706161 47 H 8.300944 8.725519 10.427638 8.650804 6.875834 48 H 7.039512 7.481152 8.566090 6.977391 6.133633 16 17 18 19 20 16 C 0.000000 17 C 2.371210 0.000000 18 C 6.640235 6.820493 0.000000 19 C 1.385140 2.783255 7.999503 0.000000 20 C 2.758220 1.391465 8.154776 2.424827 0.000000 21 C 3.755770 4.311171 6.809811 4.519320 4.997374 22 C 6.656362 7.297073 1.373572 8.007922 8.561326 23 C 2.369128 2.386968 8.649748 1.387336 1.386427 24 C 7.912939 7.799596 1.470276 9.264833 9.168389 25 C 4.894651 4.354460 7.238114 5.569174 5.087062 26 C 9.127937 9.159649 2.511558 10.493562 10.524696 27 C 8.107731 7.575597 2.480664 9.410971 8.948360 28 C 10.321649 10.152207 3.780690 11.680136 11.530594 29 C 9.427831 8.743184 3.760695 10.714074 10.105721 30 C 10.462719 9.972156 4.273859 11.786964 11.347043 31 C 11.807533 11.189231 5.703163 13.117439 12.554543 32 H 2.738805 3.843838 4.309102 3.965805 4.809847 33 H 4.138450 4.493490 3.607937 5.471495 5.750433 34 H 2.893026 4.128689 4.767705 4.172144 5.124158 35 H 4.569071 3.844556 4.088258 5.589541 4.998561 36 H 3.378462 2.995977 5.344689 4.159182 3.841789 37 H 4.550194 4.625940 4.297943 5.510598 5.572151 38 H 4.026974 2.916829 4.923350 5.084750 4.236826 39 H 3.350931 1.084172 6.612064 3.867341 2.150068 40 H 2.153217 3.866580 8.649849 1.083376 3.410829 41 H 3.842250 2.165993 8.925173 3.400315 1.084120 42 H 3.682245 4.798910 7.083034 4.373014 5.363984 43 H 7.574444 8.336713 2.219279 8.914926 9.587374 44 H 5.783005 4.907395 7.943868 6.353772 5.547064 45 H 9.254376 9.553795 2.745167 10.621831 10.892459 46 H 7.340982 6.612265 2.665628 8.599918 7.974205 47 H 11.255208 11.183949 4.657316 12.622211 12.560870 48 H 9.765163 8.823117 4.628497 10.997107 10.153016 21 22 23 24 25 21 C 0.000000 22 C 6.869778 0.000000 23 C 5.066746 8.848655 0.000000 24 C 7.792650 2.540123 9.803151 0.000000 25 C 2.088321 7.661086 5.630267 7.919020 0.000000 26 C 8.852723 3.032218 11.106455 1.402986 9.052675 27 C 7.929102 3.775123 9.758495 1.402678 7.697367 28 C 9.880911 4.415253 12.209527 2.425243 9.866007 29 C 9.059719 4.958022 10.992240 2.425377 8.634026 30 C 9.980145 5.221977 12.164089 2.803813 9.680437 31 C 11.201770 6.627739 13.434195 4.233136 10.750669 32 H 4.947434 4.214986 4.833814 5.688183 6.037756 33 H 3.205444 3.820787 6.134007 4.624436 3.869302 34 H 2.649082 4.593425 5.115359 6.025663 4.136410 35 H 6.397842 4.862064 5.742927 4.889060 6.517067 36 H 6.150444 5.780871 4.329736 6.392458 6.577332 37 H 7.006647 4.633988 5.940594 5.357593 7.590421 38 H 3.681069 5.665338 5.137561 5.606424 3.147464 39 H 4.698075 7.280001 3.374793 7.422043 4.301128 40 H 5.026928 8.507116 2.162097 9.979061 6.313365 41 H 5.785707 9.434991 2.144346 9.843109 5.559112 42 H 1.081198 6.935861 5.157069 8.182325 3.147914 43 H 7.606680 1.080568 9.819436 2.949585 8.467176 44 H 3.133656 8.481470 6.222713 8.483237 1.081333 45 H 9.024856 2.737111 11.352302 2.164280 9.452339 46 H 7.307871 4.035755 8.850013 2.145748 6.968187 47 H 10.744316 5.077401 13.201677 3.408891 10.789838 48 H 9.370939 5.899409 11.143539 3.409092 8.715123 26 27 28 29 30 26 C 0.000000 27 C 2.414231 0.000000 28 C 1.385080 2.788779 0.000000 29 C 2.788412 1.385978 2.425855 0.000000 30 C 2.412717 2.412842 1.402749 1.401701 0.000000 31 C 3.718972 3.720514 2.453124 2.454225 1.429324 32 H 6.810035 6.137574 8.076923 7.516560 8.392091 33 H 5.718034 4.913054 6.812867 6.150530 7.004791 34 H 7.062381 6.471183 8.277177 7.777407 8.598989 35 H 6.221304 4.681927 7.161312 5.867154 7.015179 36 H 7.682974 6.361126 8.741078 7.599986 8.710746 37 H 6.509668 5.556807 7.608310 6.807164 7.743925 38 H 6.937628 5.244186 7.786555 6.317674 7.521979 39 H 8.811547 7.018687 9.696232 8.093825 9.382419 40 H 11.148844 10.234008 12.384447 11.564535 12.581296 41 H 11.224291 9.493456 12.157685 10.573175 11.866982 42 H 9.173728 8.481622 10.282992 9.668714 10.513972 43 H 2.926596 4.321036 4.262388 5.322477 5.303989 44 H 9.615501 8.110500 10.316184 8.923940 10.003517 45 H 1.085153 3.403983 2.131398 3.873457 3.389590 46 H 3.392305 1.084296 3.872982 2.149285 3.399980 47 H 2.147871 3.873582 1.084819 3.408062 2.157930 48 H 3.873319 2.148705 3.408223 1.084919 2.156905 31 32 33 34 35 31 C 0.000000 32 H 9.792541 0.000000 33 H 8.320633 3.263444 0.000000 34 H 9.958995 2.611679 1.780330 0.000000 35 H 8.257265 3.059566 4.242230 4.737534 0.000000 36 H 9.989762 2.500969 4.711247 4.534361 1.776649 37 H 9.053753 2.479018 4.849958 4.878800 1.774628 38 H 8.687099 4.034310 2.585601 3.458241 3.474227 39 H 10.530788 4.299334 4.528397 4.585641 3.528324 40 H 13.938535 4.494779 6.149205 4.652235 6.463336 41 H 13.011721 5.787546 6.604705 6.125316 5.556845 42 H 11.782226 4.909092 3.591848 2.550396 6.832735 43 H 6.639263 5.148787 4.663253 5.375897 5.918535 44 H 10.975579 6.969596 4.762752 5.188506 7.113480 45 H 4.582572 6.843513 5.924827 7.084854 6.686393 46 H 4.600564 5.566441 4.422828 5.962535 3.825155 47 H 2.673598 8.956411 7.703228 9.118628 8.180651 48 H 2.675594 8.044814 6.640035 8.300469 6.084903 36 37 38 39 40 36 H 0.000000 37 H 1.773043 0.000000 38 H 3.979353 4.812388 0.000000 39 H 3.136320 4.685399 2.431486 0.000000 40 H 4.968633 6.161765 6.061597 4.950623 0.000000 41 H 4.504879 6.273605 4.787924 2.502303 4.298720 42 H 6.416904 7.183078 4.510750 5.361291 4.661037 43 H 6.816904 5.595180 6.660291 8.341335 9.345666 44 H 7.261135 8.336875 3.672839 4.690033 7.132636 45 H 7.994053 6.720379 7.466459 9.317615 11.188008 46 H 5.529364 4.945394 4.331387 5.999068 9.475646 47 H 9.727180 8.521668 8.817818 10.754471 13.288546 48 H 7.845658 7.221583 6.402300 8.067598 11.905685 41 42 43 44 45 41 H 0.000000 42 H 6.241510 0.000000 43 H 10.480312 7.600328 0.000000 44 H 5.831437 4.164514 9.289492 0.000000 45 H 11.663190 9.222796 2.267273 10.098029 0.000000 46 H 8.473213 7.925255 4.788610 7.356731 4.295785 47 H 13.209460 11.098959 4.714086 11.246937 2.455443 48 H 10.516464 10.070295 6.343805 8.884588 4.958337 46 47 48 46 H 0.000000 47 H 4.957795 0.000000 48 H 2.483305 4.303018 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740721 0.0626742 0.0596320 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5542160981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000007 -0.000020 0.000007 Rot= 1.000000 -0.000012 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2340 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1637 1443. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101432 A.U. after 6 cycles NFock= 6 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 -0.000008022 -0.000001885 -0.000015708 2 9 0.000002116 -0.000001777 -0.000000156 3 9 -0.000005386 -0.000000658 -0.000000486 4 8 0.000001637 0.000002133 -0.000004827 5 7 0.000002198 0.000012143 0.000022328 6 7 0.000001554 -0.000001005 0.000010629 7 7 0.000003150 -0.000001834 -0.000006401 8 7 0.000014537 -0.000001856 0.000001939 9 7 -0.000011931 -0.000005776 0.000003573 10 6 -0.000000524 -0.000010408 0.000014296 11 6 -0.000000343 0.000010072 -0.000006127 12 6 -0.000000885 -0.000000337 -0.000009616 13 6 -0.000003034 0.000001674 -0.000018917 14 6 -0.000001583 -0.000003724 -0.000004297 15 6 0.000005374 -0.000001347 0.000012056 16 6 -0.000000228 -0.000002688 0.000010549 17 6 0.000005289 0.000001535 0.000005151 18 6 -0.000006967 0.000001879 -0.000004860 19 6 -0.000004927 0.000000189 -0.000004539 20 6 -0.000010722 -0.000002459 0.000002747 21 6 -0.000006281 -0.000014178 -0.000015434 22 6 0.000005481 -0.000001957 0.000002326 23 6 0.000013255 0.000004042 -0.000001573 24 6 0.000004944 -0.000001786 -0.000001535 25 6 -0.000010070 -0.000000813 0.000007239 26 6 0.000005090 0.000006141 -0.000008867 27 6 -0.000001790 -0.000000191 -0.000002185 28 6 -0.000015810 -0.000004437 0.000000126 29 6 0.000003327 -0.000002592 0.000010348 30 6 -0.000001122 -0.000000844 -0.000005216 31 6 0.000016897 0.000013107 -0.000005130 32 1 0.000002146 -0.000003089 0.000003501 33 1 0.000000847 -0.000000571 -0.000001962 34 1 -0.000001751 -0.000001325 0.000003689 35 1 -0.000000531 0.000002748 0.000000940 36 1 -0.000001530 0.000000730 -0.000002283 37 1 -0.000000314 -0.000000648 -0.000002644 38 1 0.000001557 0.000004498 -0.000000184 39 1 0.000002172 0.000001698 0.000001857 40 1 0.000001736 -0.000001017 0.000000670 41 1 0.000000464 0.000001537 0.000000768 42 1 -0.000002589 0.000003950 0.000004815 43 1 0.000002224 -0.000001705 -0.000001720 44 1 -0.000001121 0.000001790 0.000003381 45 1 0.000000214 -0.000001909 0.000004384 46 1 -0.000000647 0.000001124 -0.000000775 47 1 0.000002395 -0.000000390 0.000000726 48 1 -0.000000498 0.000002216 -0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022328 RMS 0.000006094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013719 RMS 0.000002949 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= -1.47D-08 DEPred=-1.32D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.60D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00140 0.00314 0.00393 0.00465 0.00731 Eigenvalues --- 0.00781 0.00981 0.01268 0.01488 0.01684 Eigenvalues --- 0.01713 0.01791 0.01945 0.01982 0.02048 Eigenvalues --- 0.02062 0.02126 0.02133 0.02161 0.02165 Eigenvalues --- 0.02171 0.02172 0.02187 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02267 0.02275 Eigenvalues --- 0.02394 0.02484 0.02520 0.02640 0.02858 Eigenvalues --- 0.03855 0.03964 0.04878 0.04974 0.05424 Eigenvalues --- 0.05619 0.05693 0.05819 0.05884 0.06533 Eigenvalues --- 0.06781 0.08128 0.08338 0.09379 0.12786 Eigenvalues --- 0.14590 0.15856 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16058 0.16078 0.16360 0.16509 0.17139 Eigenvalues --- 0.17838 0.18841 0.20592 0.21973 0.22323 Eigenvalues --- 0.22675 0.23415 0.23582 0.24148 0.24227 Eigenvalues --- 0.24376 0.24657 0.24857 0.24982 0.25011 Eigenvalues --- 0.25065 0.25353 0.25825 0.26088 0.26481 Eigenvalues --- 0.27371 0.27658 0.29121 0.29590 0.30892 Eigenvalues --- 0.31582 0.32928 0.33625 0.34424 0.34470 Eigenvalues --- 0.34476 0.34518 0.34775 0.35023 0.35124 Eigenvalues --- 0.35385 0.35400 0.35471 0.35495 0.35519 Eigenvalues --- 0.35608 0.35618 0.35845 0.35929 0.36074 Eigenvalues --- 0.36463 0.41249 0.41583 0.42257 0.42743 Eigenvalues --- 0.42876 0.44132 0.45213 0.45770 0.46296 Eigenvalues --- 0.46614 0.47155 0.47392 0.47503 0.47617 Eigenvalues --- 0.47926 0.48536 0.49414 0.49769 0.52867 Eigenvalues --- 0.53188 0.54191 0.56434 0.57372 0.60690 Eigenvalues --- 0.62923 0.65187 1.27232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.83860620D-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: 1.82972 -0.54164 -0.28808 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040083 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31035 -0.00001 0.00005 -0.00004 0.00002 3.31037 R2 3.23796 0.00001 -0.00002 0.00002 -0.00000 3.23796 R3 2.55803 0.00000 0.00001 -0.00000 0.00001 2.55804 R4 2.53131 0.00001 -0.00000 0.00001 0.00000 2.53132 R5 2.65329 0.00001 -0.00004 0.00002 -0.00001 2.65327 R6 1.84643 0.00000 -0.00001 0.00001 -0.00000 1.84643 R7 2.55291 0.00001 -0.00001 0.00001 -0.00000 2.55291 R8 2.73795 0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53822 -0.00001 0.00000 -0.00001 -0.00000 2.53821 R10 2.45203 -0.00001 -0.00002 -0.00000 -0.00002 2.45201 R11 2.60198 -0.00001 0.00002 -0.00002 0.00001 2.60199 R12 2.50199 0.00000 -0.00001 0.00001 -0.00000 2.50199 R13 2.49972 -0.00001 -0.00000 -0.00001 -0.00001 2.49971 R14 2.55686 -0.00001 0.00002 -0.00002 0.00000 2.55686 R15 2.19773 -0.00001 0.00000 -0.00001 -0.00001 2.19772 R16 2.95257 -0.00000 0.00001 -0.00002 -0.00001 2.95257 R17 2.92369 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89333 0.00000 -0.00000 0.00001 0.00000 2.89334 R20 2.84472 0.00000 -0.00001 0.00000 -0.00001 2.84472 R21 2.06854 0.00000 0.00000 0.00000 0.00001 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05980 0.00000 -0.00000 0.00001 0.00001 2.05981 R24 2.63700 0.00000 -0.00003 0.00001 -0.00002 2.63699 R25 2.63992 -0.00001 0.00002 -0.00001 0.00001 2.63993 R26 2.06139 -0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00001 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61754 0.00000 0.00002 -0.00000 0.00001 2.61755 R30 2.62949 0.00001 -0.00001 0.00001 -0.00001 2.62948 R31 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59567 0.00000 -0.00001 0.00000 -0.00000 2.59567 R33 2.77842 0.00000 -0.00001 0.00001 -0.00000 2.77842 R34 2.62168 -0.00000 -0.00002 0.00000 -0.00002 2.62167 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61997 -0.00001 0.00002 -0.00001 0.00001 2.61997 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04198 0.00000 -0.00000 0.00000 0.00000 2.04198 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00001 2.65125 R41 2.65068 -0.00000 -0.00001 0.00000 -0.00000 2.65067 R42 2.04342 0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61742 -0.00001 0.00001 -0.00001 -0.00000 2.61742 R44 2.05064 0.00001 0.00000 0.00001 0.00001 2.05065 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65081 0.00000 -0.00001 0.00000 -0.00001 2.65081 R48 2.05001 0.00000 -0.00000 0.00001 0.00000 2.05001 R49 2.64883 -0.00000 -0.00000 -0.00000 -0.00001 2.64883 R50 2.05020 0.00000 -0.00000 0.00001 0.00000 2.05020 R51 2.70103 0.00001 0.00001 0.00001 0.00001 2.70104 A1 1.56163 0.00000 -0.00001 0.00000 -0.00000 1.56163 A2 1.87223 0.00000 0.00003 0.00002 0.00005 1.87228 A3 2.09699 -0.00001 -0.00002 -0.00001 -0.00003 2.09695 A4 1.90946 0.00000 0.00001 -0.00001 0.00000 1.90946 A5 2.27621 0.00001 0.00002 0.00001 0.00003 2.27624 A6 1.95852 0.00001 0.00002 0.00000 0.00002 1.95854 A7 1.79239 -0.00000 0.00000 -0.00001 -0.00000 1.79239 A8 1.79064 0.00001 0.00001 -0.00000 0.00000 1.79064 A9 1.87331 -0.00000 0.00001 -0.00000 0.00001 1.87332 A10 1.90506 -0.00000 0.00003 -0.00000 0.00003 1.90509 A11 1.93244 0.00000 -0.00001 0.00000 -0.00001 1.93243 A12 1.91906 0.00001 -0.00003 0.00003 -0.00000 1.91906 A13 1.90677 -0.00000 -0.00001 -0.00001 -0.00001 1.90676 A14 1.92649 -0.00000 0.00000 -0.00002 -0.00002 1.92648 A15 1.94029 -0.00001 0.00001 -0.00003 -0.00002 1.94027 A16 1.97051 0.00000 -0.00000 0.00001 0.00001 1.97052 A17 1.85506 0.00000 -0.00001 0.00002 0.00001 1.85507 A18 1.91878 0.00000 -0.00001 0.00002 0.00001 1.91879 A19 1.90267 0.00000 -0.00001 -0.00000 -0.00001 1.90267 A20 1.87322 -0.00000 0.00001 -0.00003 -0.00002 1.87320 A21 1.94741 -0.00000 0.00003 -0.00001 0.00001 1.94742 A22 1.89326 0.00000 -0.00003 0.00001 -0.00002 1.89324 A23 1.87761 0.00000 0.00001 -0.00001 0.00001 1.87761 A24 1.89320 -0.00000 0.00002 -0.00001 0.00002 1.89321 A25 1.94432 0.00000 -0.00003 0.00001 -0.00002 1.94430 A26 1.90720 0.00000 -0.00001 0.00001 -0.00000 1.90719 A27 2.14990 -0.00001 0.00004 -0.00004 0.00001 2.14990 A28 2.10449 0.00000 -0.00002 0.00002 -0.00000 2.10449 A29 2.02877 0.00000 -0.00002 0.00002 -0.00000 2.02877 A30 1.92206 -0.00000 0.00000 -0.00002 -0.00001 1.92205 A31 1.93117 0.00000 0.00002 -0.00001 0.00001 1.93118 A32 1.92073 0.00000 0.00001 0.00001 0.00002 1.92075 A33 1.90040 0.00000 -0.00001 0.00000 -0.00001 1.90040 A34 1.89703 0.00000 -0.00002 0.00001 -0.00001 1.89702 A35 1.89176 -0.00000 -0.00001 0.00000 -0.00000 1.89176 A36 1.98153 0.00000 -0.00002 0.00001 -0.00001 1.98152 A37 2.10956 0.00000 -0.00002 0.00000 -0.00002 2.10954 A38 2.19178 -0.00000 0.00004 -0.00001 0.00003 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04142 0.00000 -0.00002 0.00002 -0.00000 2.04142 A41 2.15880 -0.00000 0.00002 -0.00001 0.00001 2.15880 A42 2.13428 -0.00000 0.00000 -0.00001 -0.00000 2.13428 A43 2.05348 -0.00000 -0.00000 -0.00001 -0.00001 2.05347 A44 2.09539 0.00000 -0.00000 0.00001 0.00001 2.09540 A45 1.99969 -0.00000 -0.00002 0.00000 -0.00002 1.99967 A46 2.07525 -0.00000 -0.00001 -0.00000 -0.00001 2.07524 A47 2.20824 0.00000 0.00002 0.00000 0.00003 2.20827 A48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00001 -0.00000 -0.00002 2.11116 A50 2.12277 0.00000 0.00001 0.00001 0.00002 2.12279 A51 2.06769 -0.00000 0.00001 -0.00000 0.00000 2.06770 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09350 0.00000 -0.00001 0.00001 -0.00000 2.09350 A54 1.92850 -0.00000 -0.00001 0.00001 -0.00000 1.92850 A55 2.14409 0.00001 -0.00002 0.00003 0.00000 2.14410 A56 2.21057 -0.00001 0.00003 -0.00004 -0.00000 2.21057 A57 1.92338 -0.00000 0.00002 -0.00001 0.00001 1.92339 A58 2.10712 0.00000 -0.00002 0.00001 -0.00001 2.10712 A59 2.25267 0.00000 -0.00000 -0.00000 -0.00000 2.25266 A60 2.06956 -0.00000 0.00002 -0.00001 0.00001 2.06957 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00001 2.08604 A62 2.12758 0.00000 -0.00001 0.00001 -0.00000 2.12758 A63 2.12691 0.00000 0.00002 -0.00000 0.00001 2.12693 A64 2.08383 0.00000 -0.00000 0.00000 -0.00000 2.08383 A65 2.07244 -0.00000 -0.00001 0.00000 -0.00001 2.07243 A66 2.00376 -0.00000 -0.00001 0.00001 -0.00000 2.00376 A67 2.12257 0.00000 0.00001 0.00000 0.00002 2.12259 A68 2.15684 -0.00000 -0.00001 -0.00001 -0.00001 2.15683 A69 2.10984 0.00000 0.00000 -0.00000 0.00000 2.10984 A70 2.10037 -0.00000 0.00001 -0.00000 0.00001 2.10038 A71 2.07295 -0.00000 -0.00002 0.00000 -0.00002 2.07293 A72 2.10929 -0.00000 0.00001 -0.00001 0.00001 2.10929 A73 2.07181 0.00000 -0.00001 0.00001 -0.00000 2.07180 A74 2.10209 0.00000 -0.00000 0.00000 -0.00000 2.10208 A75 2.09206 0.00000 0.00000 0.00001 0.00001 2.09207 A76 2.10037 -0.00000 -0.00000 -0.00000 -0.00001 2.10036 A77 2.09075 -0.00000 0.00000 -0.00000 -0.00000 2.09075 A78 2.09243 0.00000 -0.00000 0.00001 0.00001 2.09243 A79 2.10027 -0.00000 0.00001 -0.00001 0.00000 2.10027 A80 2.09049 -0.00000 -0.00001 0.00000 -0.00001 2.09048 A81 2.09031 -0.00001 -0.00000 -0.00001 -0.00002 2.09029 A82 2.09502 0.00000 0.00000 0.00001 0.00001 2.09503 A83 2.09786 0.00000 0.00000 0.00000 0.00001 2.09786 A84 3.14061 0.00000 -0.00001 0.00002 0.00001 3.14062 A85 3.14105 0.00001 -0.00012 0.00021 0.00009 3.14115 D1 0.00649 0.00000 -0.00004 0.00006 0.00002 0.00651 D2 3.12269 0.00000 -0.00000 0.00002 0.00002 3.12270 D3 -0.00450 -0.00000 0.00002 -0.00004 -0.00001 -0.00451 D4 3.13228 0.00000 0.00008 -0.00001 0.00007 3.13235 D5 -2.79089 -0.00000 0.00035 -0.00000 0.00034 -2.79055 D6 -0.71163 0.00000 0.00034 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0.00000 -0.00013 0.00006 -0.00007 -3.11847 D61 1.06289 0.00000 -0.00013 0.00007 -0.00006 1.06283 D62 -1.02737 0.00000 -0.00014 0.00007 -0.00007 -1.02745 D63 1.93764 0.00000 0.00013 0.00009 0.00022 1.93787 D64 -1.23258 0.00000 0.00017 0.00005 0.00022 -1.23236 D65 -2.16790 -0.00000 0.00014 0.00008 0.00022 -2.16768 D66 0.94506 -0.00000 0.00018 0.00004 0.00021 0.94528 D67 -0.10072 0.00000 0.00013 0.00007 0.00021 -0.10052 D68 3.01224 0.00000 0.00017 0.00003 0.00020 3.01244 D69 0.00123 -0.00000 0.00003 -0.00004 -0.00000 0.00122 D70 -3.13969 -0.00000 0.00001 -0.00002 -0.00001 -3.13970 D71 3.13579 -0.00000 0.00003 -0.00001 0.00002 3.13581 D72 -0.00512 -0.00000 0.00000 0.00001 0.00001 -0.00511 D73 3.13900 0.00000 -0.00002 0.00003 0.00001 3.13901 D74 0.00621 0.00000 -0.00003 0.00003 -0.00001 0.00621 D75 0.00424 0.00000 -0.00001 0.00000 -0.00001 0.00423 D76 -3.12855 -0.00000 -0.00003 0.00000 -0.00003 -3.12858 D77 -3.13871 0.00000 -0.00002 0.00001 -0.00001 -3.13872 D78 0.00304 0.00000 -0.00001 0.00000 -0.00001 0.00303 D79 0.00221 -0.00000 0.00001 -0.00001 -0.00000 0.00221 D80 -3.13922 -0.00000 0.00002 -0.00001 0.00000 -3.13922 D81 -0.00060 0.00000 0.00001 -0.00000 0.00001 -0.00059 D82 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D83 3.13199 0.00000 0.00002 -0.00000 0.00002 3.13201 D84 -0.00872 0.00000 0.00001 0.00000 0.00001 -0.00871 D85 0.00194 0.00000 -0.00001 0.00001 0.00000 0.00195 D86 -3.13432 -0.00000 -0.00007 -0.00001 -0.00008 -3.13440 D87 3.13817 0.00000 0.00002 0.00003 0.00005 3.13822 D88 0.00191 -0.00000 -0.00004 0.00000 -0.00004 0.00187 D89 -3.03814 -0.00000 -0.00061 -0.00004 -0.00065 -3.03879 D90 0.10417 -0.00000 -0.00060 -0.00004 -0.00063 0.10354 D91 0.10902 -0.00000 -0.00064 -0.00006 -0.00070 0.10832 D92 -3.03185 -0.00000 -0.00063 -0.00006 -0.00068 -3.03253 D93 3.14155 -0.00000 0.00000 -0.00001 -0.00000 3.14154 D94 0.00181 0.00000 -0.00001 0.00001 -0.00000 0.00181 D95 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D96 -3.13994 0.00000 -0.00002 0.00001 -0.00001 -3.13994 D97 3.14089 0.00000 -0.00001 0.00001 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D99 -0.00157 0.00000 -0.00000 0.00001 0.00001 -0.00156 D100 3.13814 -0.00000 0.00002 -0.00000 0.00001 3.13815 D101 -3.13590 -0.00000 -0.00003 0.00000 -0.00003 -3.13593 D102 0.01399 -0.00000 -0.00008 0.00000 -0.00008 0.01391 D103 0.00497 -0.00000 -0.00005 -0.00000 -0.00005 0.00493 D104 -3.12832 -0.00000 -0.00010 0.00000 -0.00009 -3.12842 D105 3.13680 -0.00000 0.00003 -0.00000 0.00002 3.13682 D106 -0.00281 -0.00000 0.00003 -0.00000 0.00002 -0.00278 D107 -0.00410 0.00000 0.00004 -0.00000 0.00004 -0.00406 D108 3.13948 0.00000 0.00004 -0.00000 0.00004 3.13952 D109 -0.00247 0.00000 0.00002 0.00001 0.00003 -0.00244 D110 -3.14015 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D111 3.13096 0.00000 0.00007 0.00000 0.00007 3.13103 D112 -0.00673 0.00000 0.00005 -0.00000 0.00004 -0.00669 D113 0.00073 -0.00000 -0.00000 -0.00000 -0.00001 0.00072 D114 -3.13969 -0.00000 -0.00001 0.00000 -0.00001 -3.13970 D115 3.14030 -0.00000 -0.00001 -0.00000 -0.00001 3.14029 D116 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D117 -0.00099 -0.00000 0.00002 -0.00001 0.00001 -0.00099 D118 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D119 3.13672 0.00000 0.00004 -0.00000 0.00004 3.13675 D120 -0.00327 -0.00000 0.00002 -0.00001 0.00002 -0.00325 D121 0.00185 0.00000 -0.00002 0.00001 -0.00001 0.00184 D122 -3.14135 0.00000 -0.00001 0.00001 0.00000 -3.14134 D123 -3.14091 -0.00000 -0.00002 0.00000 -0.00001 -3.14092 D124 -0.00093 0.00000 -0.00000 0.00001 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002337 0.000006 NO RMS Displacement 0.000401 0.000004 NO Predicted change in Energy=-9.069008D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.729967 2.573540 2 9 0 -3.568165 -1.090217 1.752889 3 9 0 -7.014185 -1.106085 -1.412245 4 8 0 -0.869904 0.259002 -1.273920 5 7 0 -2.106485 2.040804 0.703283 6 7 0 1.543478 -1.027887 0.242361 7 7 0 -1.797558 2.734009 -0.414339 8 7 0 -3.462040 3.761398 0.708525 9 7 0 8.630779 0.988120 -1.660905 10 6 0 -1.555242 -0.221020 -0.146422 11 6 0 -0.890289 -1.574911 0.261021 12 6 0 -1.417290 0.802682 1.005387 13 6 0 -3.035692 -0.462295 -0.472697 14 6 0 -0.804284 -2.529958 -0.932595 15 6 0 0.472489 -1.396826 0.875210 16 6 0 -3.968412 -0.881799 0.476664 17 6 0 -3.517251 -0.273978 -1.770472 18 6 0 2.644712 -0.978438 1.067422 19 6 0 -5.305855 -1.104746 0.193514 20 6 0 -4.850977 -0.485148 -2.106257 21 6 0 -3.100965 2.665396 1.355193 22 6 0 2.396612 -1.326864 2.372696 23 6 0 -5.725441 -0.897332 -1.112474 24 6 0 3.938114 -0.566771 0.502314 25 6 0 -2.640597 3.753797 -0.366586 26 6 0 5.122202 -0.610553 1.253565 27 6 0 3.997417 -0.115568 -0.824485 28 6 0 6.328801 -0.211515 0.702812 29 6 0 5.199560 0.285150 -1.385927 30 6 0 6.375376 0.240810 -0.624188 31 6 0 7.618692 0.652771 -1.196414 32 1 0 -1.537187 -2.016854 1.025496 33 1 0 -0.356104 1.022809 1.147886 34 1 0 -1.832033 0.413456 1.935227 35 1 0 -0.144168 -2.117251 -1.696696 36 1 0 -1.793278 -2.691372 -1.369125 37 1 0 -0.407150 -3.496482 -0.611405 38 1 0 -1.048441 1.217659 -1.335600 39 1 0 -2.809377 0.039966 -2.529274 40 1 0 -5.992737 -1.428328 0.966295 41 1 0 -5.212405 -0.335741 -3.117376 42 1 0 -3.517824 2.295705 2.281774 43 1 0 3.079436 -1.363420 3.209381 44 1 0 -2.653479 4.515049 -1.134446 45 1 0 5.108289 -0.966737 2.278508 46 1 0 3.082268 -0.083809 -1.405171 47 1 0 7.239297 -0.250267 1.291308 48 1 0 5.235486 0.634371 -2.412477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435354 0.000000 3 F 8.743905 4.679036 0.000000 4 O 4.621872 4.273474 6.295616 0.000000 5 N 5.083152 3.611298 6.201926 2.934839 0.000000 6 N 2.562700 5.330524 8.716504 3.127237 4.790777 7 N 5.942305 4.738843 6.554032 2.779403 1.350944 8 N 7.163737 4.963883 6.388097 4.787070 2.190435 9 N 9.355705 12.836967 15.786463 9.536475 11.044744 10 C 3.867671 2.900818 5.673244 1.404052 2.478248 11 C 2.835619 3.103485 6.365667 2.391589 3.840328 12 C 3.679947 2.961096 6.388550 2.406338 1.448862 13 C 5.016783 2.372983 4.138311 2.419269 2.917509 14 C 3.915138 4.113845 6.389080 2.810536 5.026300 15 C 1.751771 4.146230 7.833727 3.026970 4.300927 16 C 5.226612 1.353657 3.590963 3.737208 3.472713 17 C 6.256478 3.617030 3.612378 2.745739 3.669869 18 C 2.539323 6.251576 9.972930 4.400644 5.641125 19 C 6.530616 2.334829 2.344537 4.867323 4.515564 20 C 7.399132 4.111535 2.355140 4.134669 4.669709 21 C 5.965127 3.805400 6.098858 4.204830 1.343165 22 C 1.713456 6.001561 10.145818 5.146155 5.865663 23 C 7.491724 3.591845 1.339515 4.993938 5.002645 24 C 3.981102 7.627723 11.131453 5.191719 6.586122 25 C 7.082899 5.368149 6.621187 4.021467 2.089077 26 C 4.708429 8.717906 12.435594 6.561223 7.719224 27 C 4.974079 8.051759 11.071673 4.902357 6.651438 28 C 6.082926 9.991232 13.539165 7.479987 8.730807 29 C 6.292488 9.413650 12.292753 6.070554 7.799065 30 C 6.769678 10.310002 13.480189 7.274378 8.771780 31 C 8.195095 11.699665 14.739784 8.498077 10.005726 32 H 2.771251 2.347899 6.063794 3.303348 4.110050 33 H 3.289252 3.892075 7.444226 2.590856 2.073118 34 H 3.410950 2.304004 6.353681 3.353829 2.059434 35 H 4.378663 4.967715 6.949856 2.520320 5.186522 36 H 4.785776 3.932034 5.456452 3.092958 5.175564 37 H 3.819453 4.622987 7.071651 3.841449 5.939501 38 H 5.213499 4.605873 6.402793 0.977089 2.440096 39 H 6.464798 4.493328 4.499066 2.320657 3.866114 40 H 6.931797 2.571302 2.608572 5.840296 5.216033 41 H 8.354761 5.195405 2.597559 4.754930 5.467370 42 H 5.869346 3.427349 6.119027 4.878790 2.132717 43 H 2.448613 6.810772 11.104361 6.191085 6.690519 44 H 8.017991 6.371214 7.119696 4.616765 3.130230 45 H 4.440923 8.693238 12.672626 7.061230 7.973681 46 H 4.900027 7.430643 10.148077 3.969183 5.990218 47 H 6.784561 10.849877 14.532838 8.520499 9.640458 48 H 7.115424 9.890842 12.413061 6.221977 8.098799 6 7 8 9 10 6 N 0.000000 7 N 5.074017 0.000000 8 N 6.943327 2.255405 0.000000 9 N 7.610292 10.646703 12.630976 0.000000 10 C 3.225563 2.977028 4.497384 10.368737 0.000000 11 C 2.494556 4.454890 5.940569 10.045580 1.562432 12 C 3.563614 2.426984 3.608758 10.397461 1.547146 13 C 4.669048 3.428227 4.406432 11.816179 1.535057 14 C 3.024686 5.381871 7.024110 10.095926 2.552098 15 C 1.297548 4.886702 6.489653 8.870036 2.556941 16 C 5.518802 4.310517 4.676479 12.915317 2.578420 17 C 5.498260 3.720810 4.736321 12.213908 2.547513 18 C 1.376912 5.975922 7.738687 6.866158 4.436971 19 C 6.849939 5.235807 5.229173 14.214385 3.868284 20 C 6.833713 4.748571 5.280654 13.569326 3.843512 21 C 6.037349 2.198822 1.322791 12.228815 3.602152 22 C 2.314207 6.469105 7.936226 7.777785 4.815184 23 C 7.395256 5.394655 5.490245 14.489885 4.333730 24 C 2.452444 6.680818 8.575421 5.396139 5.542325 25 C 6.382931 1.323994 1.353030 11.677678 4.126213 26 C 3.742187 7.864546 9.648847 4.833219 6.833737 27 C 2.827066 6.470706 8.545436 4.835884 5.594901 28 C 4.876247 8.715609 10.566203 3.510753 7.929655 29 C 4.212163 7.476667 9.565268 3.513267 6.886213 30 C 5.070280 8.547335 10.533064 2.592315 7.958408 31 C 6.465516 9.675172 11.665118 1.162984 9.275077 32 H 3.328942 4.971079 6.098667 10.937740 2.144467 33 H 2.938323 2.728836 4.164103 9.415656 2.158767 34 H 4.041948 3.302516 3.920515 11.078486 2.193726 35 H 2.791918 5.283263 7.166023 9.308293 2.826690 36 H 4.061774 5.508756 6.981378 11.058244 2.766641 37 H 3.260035 6.386790 7.984447 10.143829 3.501853 38 H 3.774982 1.925933 4.058881 9.687405 1.934112 39 H 5.269689 3.571358 4.975778 11.512178 2.705356 40 H 7.581489 6.068832 5.779630 15.052861 4.731500 41 H 7.576863 5.328316 5.872635 13.982405 4.713233 42 H 6.389229 3.228071 2.150925 12.839122 4.010207 43 H 3.357821 7.328393 8.678073 7.750280 5.834958 44 H 7.087608 2.103154 2.149024 11.834309 4.961115 45 H 4.105790 8.284785 9.913156 5.634569 7.130149 46 H 2.444078 5.721412 7.879169 5.656890 4.807263 47 H 5.843572 9.668500 11.443414 3.490757 8.911333 48 H 4.841713 7.606888 9.755302 3.495427 7.209764 11 12 13 14 15 11 C 0.000000 12 C 2.546519 0.000000 13 C 2.525670 2.530637 0.000000 14 C 1.531089 3.903594 3.076674 0.000000 15 C 1.505360 2.902766 3.872666 2.486423 0.000000 16 C 3.162553 3.102458 1.395434 3.835902 4.488396 17 C 3.566556 3.643409 1.396990 3.626524 4.917159 18 C 3.674547 4.435775 5.908076 4.278184 2.220483 19 C 4.441040 4.406627 2.451575 4.854224 5.825743 20 C 4.741164 4.809474 2.442191 4.683423 6.169246 21 C 4.905558 2.535118 3.623243 6.123759 5.431538 22 C 3.914642 4.577155 6.193034 4.755852 2.439182 23 C 5.071913 5.092696 2.798807 5.188026 6.527996 24 C 4.938425 5.550571 7.042409 5.329485 3.583098 25 C 5.643810 3.476761 4.235892 6.570996 6.145102 26 C 6.169699 6.695057 8.339856 6.602019 4.730878 27 C 5.215139 5.788840 7.050432 5.375621 4.117730 28 C 7.359979 7.818061 9.441315 7.676629 5.977547 29 C 6.577122 7.054710 8.319377 6.646539 5.503361 30 C 7.541242 7.981032 9.438512 7.701935 6.306673 31 C 8.915685 9.301579 10.736993 9.008101 7.717557 32 H 1.094629 2.822156 2.628071 2.152799 2.108511 33 H 2.796432 1.093105 3.465835 4.141428 2.572072 34 H 2.764679 1.090005 2.830871 4.236078 3.116341 35 H 2.164137 4.177093 3.549361 1.090839 2.741164 36 H 2.172383 4.241237 2.704803 1.093033 3.441887 37 H 2.164945 4.702894 4.016810 1.093181 2.718886 38 H 3.220661 2.405925 2.741534 3.777123 3.746524 39 H 3.751863 3.874722 2.129083 3.629641 4.942220 40 H 5.153045 5.090545 3.427540 5.633775 6.465945 41 H 5.624037 5.718048 3.427597 5.386964 7.027422 42 H 5.095983 2.875851 3.927610 6.401757 5.615675 43 H 4.949371 5.456202 7.194757 5.796556 3.499378 44 H 6.491824 4.459677 5.035667 7.286453 6.982884 45 H 6.357914 6.880034 8.610924 6.907486 4.862598 46 H 4.558596 5.180992 6.200177 4.616521 3.706089 47 H 8.300985 8.725077 10.427467 8.651124 6.875858 48 H 7.039435 7.481280 8.566085 6.977238 6.133578 16 17 18 19 20 16 C 0.000000 17 C 2.371204 0.000000 18 C 6.640161 6.820535 0.000000 19 C 1.385148 2.783257 7.999449 0.000000 20 C 2.758212 1.391462 8.154810 2.424822 0.000000 21 C 3.755911 4.310800 6.809782 4.519404 4.997010 22 C 6.656317 7.297136 1.373570 8.007882 8.561370 23 C 2.369125 2.386972 8.649739 1.387327 1.386431 24 C 7.912841 7.799600 1.470274 9.264758 9.168392 25 C 4.895192 4.354582 7.237742 5.569807 5.087326 26 C 9.127783 9.159598 2.511563 10.493442 10.524658 27 C 8.107683 7.575633 2.480659 9.410933 8.948385 28 C 10.321483 10.152132 3.780691 11.680003 11.530532 29 C 9.427763 8.743186 3.760695 10.714018 10.105717 30 C 10.462604 9.972114 4.273870 11.786871 11.347006 31 C 11.807416 11.189175 5.703181 13.117343 12.554493 32 H 2.738690 3.843919 4.309100 3.965728 4.809907 33 H 4.138459 4.493476 3.607819 5.471504 5.750414 34 H 2.892958 4.128526 4.767777 4.172043 5.123973 35 H 4.568881 3.844579 4.088411 5.589371 4.998554 36 H 3.378268 2.996157 5.344778 4.159017 3.841915 37 H 4.550059 4.626088 4.298008 5.510499 5.572280 38 H 4.027189 2.917039 4.923082 5.085010 4.237067 39 H 3.350921 1.084171 6.612145 3.867343 2.150073 40 H 2.153213 3.866580 8.649748 1.083375 3.410833 41 H 3.842241 2.165989 8.925238 3.400308 1.084119 42 H 3.682117 4.798329 7.083184 4.372751 5.363325 43 H 7.574422 8.336792 2.219276 8.914902 9.587430 44 H 5.783657 4.907689 7.943390 6.354579 5.547556 45 H 9.254208 9.553748 2.745192 10.621706 10.892432 46 H 7.340993 6.612357 2.665621 8.599925 7.974269 47 H 11.255009 11.183846 4.657314 12.622050 12.560786 48 H 9.765124 8.823133 4.628495 10.997072 10.153020 21 22 23 24 25 21 C 0.000000 22 C 6.869993 0.000000 23 C 5.066585 8.848653 0.000000 24 C 7.792492 2.540137 9.803117 0.000000 25 C 2.088320 7.660957 5.630773 7.918442 0.000000 26 C 8.852268 3.032227 11.106383 1.402983 9.051712 27 C 7.929172 3.775154 9.758486 1.402676 7.697069 28 C 9.880420 4.415272 12.209437 2.425240 9.864959 29 C 9.059692 4.958060 10.992210 2.425381 8.633576 30 C 9.979860 5.222019 12.164028 2.803827 9.679628 31 C 11.201446 6.627791 13.434126 4.233157 10.749790 32 H 4.947481 4.214950 4.833810 5.688179 6.037865 33 H 3.205516 3.820807 6.134000 4.624265 3.869216 34 H 2.649124 4.593640 5.115200 6.025668 4.136423 35 H 6.397686 4.862123 5.742833 4.889240 6.516944 36 H 6.150358 5.780855 4.329706 6.392579 6.577479 37 H 7.006631 4.633917 5.940612 5.357695 7.590438 38 H 3.680919 5.665196 5.137830 5.606055 3.147371 39 H 4.697551 7.280101 3.374801 7.422081 4.300958 40 H 5.027142 8.507023 2.162102 9.978945 6.314097 41 H 5.785229 9.435060 2.144347 9.843146 5.559258 42 H 1.081200 6.936269 5.156547 8.182374 3.147914 43 H 7.607018 1.080568 9.819447 2.949608 8.467126 44 H 3.133650 8.481239 6.223448 8.482509 1.081332 45 H 9.024231 2.737107 11.352237 2.164289 9.451201 46 H 7.308222 4.035789 8.850042 2.145745 6.968290 47 H 10.743658 5.077407 13.201565 3.408885 10.788580 48 H 9.371062 5.899452 11.143521 3.409094 8.714882 26 27 28 29 30 26 C 0.000000 27 C 2.414218 0.000000 28 C 1.385078 2.788762 0.000000 29 C 2.788402 1.385980 2.425839 0.000000 30 C 2.412720 2.412844 1.402746 1.401698 0.000000 31 C 3.718984 3.720525 2.453134 2.454233 1.429331 32 H 6.810078 6.137520 8.076951 7.516511 8.392089 33 H 5.717594 4.913175 6.812459 6.150589 7.004612 34 H 7.062199 6.471349 8.276995 7.777521 8.598952 35 H 6.221643 4.681903 7.161620 5.867158 7.015354 36 H 7.683240 6.361096 8.741326 7.599983 8.710886 37 H 6.510026 5.556635 7.608627 6.807042 7.744042 38 H 6.937073 5.243988 7.785972 6.317406 7.521529 39 H 8.811527 7.018756 9.696181 8.093851 9.382398 40 H 11.148684 10.233934 12.384278 11.564448 12.581172 41 H 11.224293 9.493504 12.157660 10.573193 11.866973 42 H 9.173527 8.481858 10.282766 9.668875 10.513924 43 H 2.926588 4.321100 4.262410 5.322553 5.304057 44 H 9.614344 8.110061 10.314905 8.923312 10.002485 45 H 1.085158 3.403982 2.131390 3.873452 3.389590 46 H 3.392295 1.084297 3.872967 2.149285 3.399981 47 H 2.147865 3.873567 1.084820 3.408048 2.157925 48 H 3.873310 2.148707 3.408208 1.084919 2.156900 31 32 33 34 35 31 C 0.000000 32 H 9.792543 0.000000 33 H 8.320459 3.263355 0.000000 34 H 9.958948 2.611695 1.780333 0.000000 35 H 8.257439 3.059561 4.242233 4.737535 0.000000 36 H 9.989909 2.500953 4.711258 4.534335 1.776648 37 H 9.053876 2.479057 4.849917 4.878856 1.774625 38 H 8.686637 4.034318 2.585537 3.458188 3.474151 39 H 10.530749 4.299462 4.528359 4.585462 3.528472 40 H 13.938410 4.494641 6.149202 4.652145 6.463118 41 H 13.011698 5.787638 6.604678 6.125112 5.556899 42 H 11.782147 4.909106 3.591996 2.550460 6.832566 43 H 6.639345 5.148741 4.663345 5.376178 5.918571 44 H 10.974448 6.969736 4.762637 5.188519 7.113380 45 H 4.582576 6.843620 5.924203 7.084550 6.686871 46 H 4.600573 5.566343 4.423246 5.962875 3.824888 47 H 2.673608 8.956459 7.702688 9.118344 8.181037 48 H 2.675596 8.044734 6.640252 8.300672 6.084772 36 37 38 39 40 36 H 0.000000 37 H 1.773046 0.000000 38 H 3.979501 4.812363 0.000000 39 H 3.136656 4.685657 2.431607 0.000000 40 H 4.968392 6.161589 6.061850 4.950623 0.000000 41 H 4.505087 6.273806 4.788148 2.502311 4.298724 42 H 6.416701 7.183049 4.510590 5.360637 4.660912 43 H 6.816855 5.595056 6.660195 8.341450 9.345586 44 H 7.261371 8.336917 3.672790 4.690012 7.133546 45 H 7.994449 6.720958 7.465835 9.317599 11.187839 46 H 5.529162 4.944941 4.331445 5.999201 9.475616 47 H 9.727503 8.522112 8.817146 10.754392 13.288348 48 H 7.845551 7.221299 6.402158 8.067638 11.905621 41 42 43 44 45 41 H 0.000000 42 H 6.240747 0.000000 43 H 10.480391 7.600887 0.000000 44 H 5.831832 4.164509 9.289324 0.000000 45 H 11.663208 9.222438 2.267185 10.096696 0.000000 46 H 8.473294 7.925708 4.788685 7.356737 4.295790 47 H 13.209416 11.098588 4.714081 11.245423 2.455420 48 H 10.516483 10.070573 6.343895 8.884187 4.958332 46 47 48 46 H 0.000000 47 H 4.957782 0.000000 48 H 2.483303 4.303007 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740565 0.0626769 0.0596327 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5526858891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000020 -0.000047 -0.000008 Rot= 1.000000 -0.000015 -0.000002 -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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3545 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3316 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101433 A.U. after 6 cycles NFock= 6 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 -0.000008668 0.000001377 -0.000016107 2 9 -0.000000338 -0.000000547 -0.000002897 3 9 -0.000003779 -0.000000522 0.000000404 4 8 0.000006762 0.000002563 -0.000006099 5 7 -0.000000359 0.000001197 0.000014417 6 7 0.000008136 0.000002083 0.000002575 7 7 0.000005718 0.000001998 -0.000005556 8 7 0.000002408 -0.000007230 -0.000007352 9 7 -0.000006419 -0.000000710 0.000002224 10 6 -0.000003301 -0.000011410 0.000015987 11 6 -0.000002302 0.000004884 -0.000005406 12 6 -0.000003275 -0.000001976 -0.000005891 13 6 -0.000002291 0.000005083 -0.000023952 14 6 0.000000189 -0.000004884 -0.000006147 15 6 0.000002791 -0.000004629 0.000019708 16 6 -0.000006009 -0.000004453 0.000016202 17 6 0.000006038 0.000002024 0.000007301 18 6 -0.000012990 0.000000680 -0.000006959 19 6 0.000003050 0.000000149 0.000002375 20 6 -0.000011890 -0.000002260 0.000003424 21 6 0.000004892 -0.000007813 -0.000001728 22 6 0.000007972 -0.000003635 0.000004700 23 6 0.000010793 0.000004856 -0.000008335 24 6 0.000004043 0.000000207 -0.000000776 25 6 -0.000008305 0.000006167 0.000010482 26 6 0.000006704 0.000003330 -0.000003638 27 6 -0.000002561 0.000000808 -0.000006633 28 6 -0.000010839 -0.000004215 0.000004345 29 6 0.000002114 -0.000001455 0.000007760 30 6 0.000001211 0.000002989 -0.000006596 31 6 0.000006783 0.000003327 -0.000002481 32 1 0.000003601 -0.000001489 0.000000837 33 1 -0.000000291 -0.000000176 -0.000001852 34 1 -0.000000854 -0.000001280 0.000002374 35 1 -0.000000229 0.000002533 0.000000224 36 1 0.000000090 0.000001723 -0.000000814 37 1 -0.000001270 0.000000705 -0.000001638 38 1 -0.000001139 0.000004224 0.000000423 39 1 0.000001975 0.000000659 0.000001041 40 1 0.000000113 -0.000001391 0.000000062 41 1 0.000000038 0.000001551 0.000000048 42 1 -0.000001105 0.000004631 0.000004066 43 1 0.000001578 -0.000001986 -0.000001811 44 1 -0.000000362 0.000000754 0.000002228 45 1 0.000000164 -0.000001241 0.000001277 46 1 0.000000697 0.000001027 0.000000136 47 1 0.000001991 -0.000000329 0.000000486 48 1 -0.000001273 0.000002102 -0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023952 RMS 0.000005646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013885 RMS 0.000002588 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= -9.70D-09 DEPred=-9.07D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.82D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00308 0.00359 0.00473 0.00746 Eigenvalues --- 0.00776 0.00976 0.01268 0.01492 0.01692 Eigenvalues --- 0.01753 0.01796 0.01951 0.01978 0.02047 Eigenvalues --- 0.02062 0.02126 0.02133 0.02163 0.02166 Eigenvalues --- 0.02171 0.02172 0.02194 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02267 0.02278 Eigenvalues --- 0.02418 0.02498 0.02539 0.02642 0.02862 Eigenvalues --- 0.03862 0.04751 0.04913 0.04969 0.05521 Eigenvalues --- 0.05617 0.05699 0.05853 0.05956 0.06508 Eigenvalues --- 0.06777 0.08197 0.08373 0.09392 0.12790 Eigenvalues --- 0.14684 0.15932 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16030 0.16101 0.16248 0.16641 0.17096 Eigenvalues --- 0.17841 0.18861 0.20254 0.21988 0.22355 Eigenvalues --- 0.22697 0.23359 0.23657 0.24110 0.24212 Eigenvalues --- 0.24485 0.24648 0.24776 0.24994 0.25003 Eigenvalues --- 0.25137 0.25521 0.25829 0.26078 0.26630 Eigenvalues --- 0.27107 0.27698 0.28964 0.29548 0.30864 Eigenvalues --- 0.31636 0.32944 0.33351 0.34422 0.34477 Eigenvalues --- 0.34493 0.34530 0.34788 0.34955 0.35124 Eigenvalues --- 0.35389 0.35400 0.35448 0.35487 0.35512 Eigenvalues --- 0.35536 0.35612 0.35867 0.35920 0.36136 Eigenvalues --- 0.36190 0.41170 0.41579 0.42262 0.42752 Eigenvalues --- 0.42871 0.44087 0.45278 0.45454 0.46367 Eigenvalues --- 0.46628 0.47017 0.47422 0.47513 0.47579 Eigenvalues --- 0.48236 0.48519 0.49399 0.51327 0.52538 Eigenvalues --- 0.53306 0.55062 0.56443 0.56944 0.60848 Eigenvalues --- 0.63472 0.65420 1.26298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.74054286D-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: 1.76432 -0.76432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036056 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31037 -0.00001 0.00001 -0.00003 -0.00002 3.31035 R2 3.23796 0.00001 -0.00000 0.00001 0.00001 3.23797 R3 2.55804 -0.00000 0.00001 -0.00001 0.00000 2.55804 R4 2.53132 0.00000 0.00000 0.00001 0.00001 2.53133 R5 2.65327 0.00001 -0.00001 0.00002 0.00001 2.65328 R6 1.84643 0.00000 -0.00000 0.00000 0.00000 1.84643 R7 2.55291 0.00001 -0.00000 0.00001 0.00001 2.55292 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53821 -0.00000 -0.00000 -0.00001 -0.00001 2.53821 R10 2.45201 0.00000 -0.00001 0.00001 -0.00001 2.45200 R11 2.60199 -0.00001 0.00001 -0.00001 -0.00001 2.60198 R12 2.50199 0.00000 -0.00000 0.00001 0.00000 2.50199 R13 2.49971 -0.00000 -0.00001 0.00000 -0.00000 2.49971 R14 2.55686 -0.00001 0.00000 -0.00001 -0.00001 2.55685 R15 2.19772 -0.00001 -0.00000 -0.00000 -0.00001 2.19772 R16 2.95257 -0.00000 -0.00000 -0.00001 -0.00001 2.95256 R17 2.92368 -0.00000 -0.00000 -0.00001 -0.00001 2.92367 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89334 0.00000 0.00000 0.00000 0.00001 2.89334 R20 2.84472 0.00000 -0.00001 0.00001 0.00000 2.84472 R21 2.06855 -0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05981 0.00000 0.00000 0.00000 0.00001 2.05982 R24 2.63699 0.00001 -0.00001 0.00002 0.00001 2.63699 R25 2.63993 -0.00001 0.00000 -0.00001 -0.00001 2.63992 R26 2.06139 -0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06581 -0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61755 -0.00000 0.00001 -0.00001 0.00000 2.61755 R30 2.62948 0.00001 -0.00000 0.00001 0.00001 2.62949 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59567 0.00000 -0.00000 0.00001 0.00000 2.59568 R33 2.77842 0.00000 -0.00000 0.00001 0.00000 2.77842 R34 2.62167 0.00000 -0.00001 0.00001 -0.00000 2.62166 R35 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61997 -0.00001 0.00001 -0.00001 -0.00001 2.61997 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04198 0.00000 0.00000 -0.00000 -0.00000 2.04198 R40 2.65125 0.00000 -0.00000 0.00000 0.00000 2.65125 R41 2.65067 0.00000 -0.00000 0.00000 -0.00000 2.65067 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61742 -0.00001 -0.00000 -0.00001 -0.00001 2.61741 R44 2.05065 0.00000 0.00001 -0.00000 0.00001 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65081 0.00000 -0.00001 0.00001 0.00000 2.65081 R48 2.05001 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64883 -0.00000 -0.00000 -0.00000 -0.00001 2.64882 R50 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002104 0.000006 NO RMS Displacement 0.000361 0.000004 NO Predicted change in Energy=-5.435409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743380 -1.730511 2.573338 2 9 0 -3.567975 -1.090403 1.752933 3 9 0 -7.014340 -1.105764 -1.411833 4 8 0 -0.869967 0.258911 -1.274052 5 7 0 -2.106283 2.040755 0.703207 6 7 0 1.543447 -1.027903 0.242325 7 7 0 -1.797239 2.733973 -0.414383 8 7 0 -3.461883 3.761311 0.708273 9 7 0 8.630686 0.988509 -1.660702 10 6 0 -1.555226 -0.221101 -0.146495 11 6 0 -0.890306 -1.575023 0.260875 12 6 0 -1.417161 0.802591 1.005301 13 6 0 -3.035715 -0.462289 -0.472656 14 6 0 -0.804342 -2.529996 -0.932808 15 6 0 0.472472 -1.397019 0.875088 16 6 0 -3.968352 -0.881834 0.476773 17 6 0 -3.517399 -0.273807 -1.770355 18 6 0 2.644673 -0.978584 1.067396 19 6 0 -5.305839 -1.104682 0.193742 20 6 0 -4.851175 -0.484869 -2.106016 21 6 0 -3.100828 2.665344 1.355011 22 6 0 2.396590 -1.327353 2.372583 23 6 0 -5.725548 -0.897108 -1.112178 24 6 0 3.938061 -0.566772 0.502355 25 6 0 -2.640302 3.753747 -0.366726 26 6 0 5.122045 -0.609977 1.253804 27 6 0 3.997459 -0.116013 -0.824590 28 6 0 6.328627 -0.210851 0.703091 29 6 0 5.199594 0.284795 -1.385988 30 6 0 6.375309 0.241008 -0.624064 31 6 0 7.618614 0.653068 -1.196251 32 1 0 -1.537198 -2.017010 1.025332 33 1 0 -0.355957 1.022664 1.147750 34 1 0 -1.831890 0.413389 1.935162 35 1 0 -0.144217 -2.117249 -1.696879 36 1 0 -1.793345 -2.691336 -1.369346 37 1 0 -0.407244 -3.496561 -0.611696 38 1 0 -1.048300 1.217614 -1.335621 39 1 0 -2.809578 0.040177 -2.529192 40 1 0 -5.992645 -1.428311 0.966570 41 1 0 -5.212706 -0.335336 -3.117078 42 1 0 -3.517791 2.295677 2.281556 43 1 0 3.079429 -1.364155 3.209245 44 1 0 -2.653126 4.514999 -1.134587 45 1 0 5.108067 -0.965737 2.278896 46 1 0 3.082393 -0.084670 -1.405428 47 1 0 7.239039 -0.249153 1.291752 48 1 0 5.235586 0.633662 -2.412657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435153 0.000000 3 F 8.743805 4.679040 0.000000 4 O 4.622023 4.273469 6.295605 0.000000 5 N 5.083347 3.611457 6.201855 2.934791 0.000000 6 N 2.562691 5.330335 8.716537 3.127276 4.790574 7 N 5.942460 4.739052 6.554131 2.779351 1.350950 8 N 7.163994 4.964041 6.387740 4.786903 2.190431 9 N 9.355734 12.836749 15.786537 9.536468 11.044356 10 C 3.867738 2.900805 5.673238 1.404058 2.478235 11 C 2.835594 3.103386 6.365685 2.391596 3.840326 12 C 3.680120 2.961145 6.388487 2.406337 1.448862 13 C 5.016775 2.372988 4.138305 2.419263 2.917487 14 C 3.915058 4.113794 6.389208 2.810473 5.026267 15 C 1.751760 4.146063 7.833721 3.027053 4.300908 16 C 5.226496 1.353657 3.590964 3.737202 3.472766 17 C 6.256508 3.617036 3.612380 2.745724 3.669735 18 C 2.539325 6.251357 9.972928 4.400735 5.640977 19 C 6.530481 2.334834 2.344536 4.867316 4.515583 20 C 7.399123 4.111540 2.355139 4.134657 4.669576 21 C 5.965383 3.805549 6.098545 4.204715 1.343161 22 C 1.713459 6.001345 10.145763 5.146317 5.865734 23 C 7.491637 3.591845 1.339520 4.993921 5.002573 24 C 3.981111 7.627497 11.131474 5.191773 6.585866 25 C 7.083104 5.368363 6.621125 4.021343 2.089084 26 C 4.708447 8.717591 12.435565 6.561191 7.718695 27 C 4.974088 8.051637 11.071774 4.902492 6.651427 28 C 6.082941 9.990922 13.539148 7.479942 8.730260 29 C 6.292501 9.413515 12.292864 6.070649 7.798972 30 C 6.769704 10.309785 13.480247 7.274395 8.771438 31 C 8.195126 11.699451 14.739854 8.498083 10.005360 32 H 2.771180 2.347777 6.063763 3.303359 4.110119 33 H 3.289501 3.892089 7.444174 2.590878 2.073106 34 H 3.411099 2.304038 6.353581 3.353835 2.059448 35 H 4.378601 4.967669 6.950032 2.520244 5.186435 36 H 4.785699 3.932038 5.456613 3.092841 5.175528 37 H 3.819333 4.622909 7.071764 3.841405 5.939492 38 H 5.213590 4.605961 6.402931 0.977090 2.440022 39 H 6.464879 4.493325 4.499076 2.320628 3.865920 40 H 6.931599 2.571298 2.608582 5.840286 5.216090 41 H 8.354778 5.195409 2.597557 4.754919 5.467197 42 H 5.869660 3.427463 6.118561 4.878702 2.132727 43 H 2.448616 6.810562 11.104292 6.191286 6.690683 44 H 8.018190 6.371441 7.119694 4.616643 3.130241 45 H 4.440954 8.692864 12.672563 7.061168 7.972994 46 H 4.900036 7.430622 10.148236 3.969440 5.990503 47 H 6.784575 10.849513 14.532789 8.520414 9.639766 48 H 7.115432 9.890765 12.413216 6.222109 8.098861 6 7 8 9 10 6 N 0.000000 7 N 5.073771 0.000000 8 N 6.943126 2.255398 0.000000 9 N 7.610282 10.646200 12.630546 0.000000 10 C 3.225505 2.977045 4.497285 10.368645 0.000000 11 C 2.494562 4.454879 5.940507 10.045569 1.562425 12 C 3.563431 2.426973 3.608758 10.397181 1.547140 13 C 4.669030 3.428310 4.406246 11.816141 1.535057 14 C 3.024787 5.381819 7.023974 10.096012 2.552080 15 C 1.297544 4.886657 6.489633 8.870030 2.556946 16 C 5.518716 4.310679 4.676419 12.915214 2.578411 17 C 5.498336 3.720800 4.735911 12.213985 2.547513 18 C 1.376907 5.975728 7.738579 6.866172 4.436943 19 C 6.849888 5.235968 5.229035 14.214329 3.868277 20 C 6.833797 4.748588 5.280189 13.569441 3.843511 21 C 6.037171 2.198820 1.322791 12.228439 3.602079 22 C 2.314200 6.469138 7.936380 7.777825 4.815226 23 C 7.395274 5.394745 5.489908 14.489924 4.333718 24 C 2.452434 6.680493 8.575189 5.396151 5.542265 25 C 6.382701 1.323996 1.353024 11.677161 4.126174 26 C 3.742207 7.863926 9.648294 4.833225 6.833594 27 C 2.827018 6.470643 8.545472 4.835891 5.594924 28 C 4.876252 8.714954 10.565613 3.510763 7.929505 29 C 4.212125 7.476507 9.565212 3.513271 6.886209 30 C 5.070272 8.546892 10.532710 2.592316 7.958329 31 C 6.465510 9.674697 11.664725 1.162981 9.274994 32 H 3.328934 4.971140 6.098682 10.937724 2.144479 33 H 2.938087 2.728759 4.164145 9.415324 2.158765 34 H 4.041772 3.302524 3.920550 11.078200 2.193722 35 H 2.792023 5.283146 7.165831 9.308381 2.826661 36 H 4.061856 5.508715 6.981201 11.058326 2.766609 37 H 3.260186 6.386749 7.984349 10.143986 3.501844 38 H 3.774840 1.925859 4.058729 9.687154 1.934140 39 H 5.269813 3.571244 4.975291 11.512309 2.705349 40 H 7.581394 6.069025 5.779589 15.052754 4.731485 41 H 7.576994 5.328286 5.872070 13.982600 4.713234 42 H 6.389114 3.228078 2.150913 12.838831 4.010145 43 H 3.357814 7.328520 8.678365 7.750346 5.835031 44 H 7.087374 2.103163 2.149016 11.833737 4.961085 45 H 4.105850 8.284012 9.912411 5.634568 7.129971 46 H 2.444000 5.721689 7.879520 5.656893 4.807394 47 H 5.843587 9.667691 11.442639 3.490770 8.911141 48 H 4.841655 7.606907 9.755427 3.495434 7.209802 11 12 13 14 15 11 C 0.000000 12 C 2.546526 0.000000 13 C 2.525673 2.530612 0.000000 14 C 1.531092 3.903582 3.076716 0.000000 15 C 1.505360 2.902749 3.872662 2.486439 0.000000 16 C 3.162513 3.102451 1.395437 3.835924 4.488317 17 C 3.566605 3.643336 1.396985 3.626645 4.917219 18 C 3.674547 4.435644 5.908057 4.278247 2.220479 19 C 4.441019 4.406601 2.451574 4.854288 5.825682 20 C 4.741212 4.809397 2.442185 4.683570 6.169296 21 C 4.905533 2.535129 3.623078 6.123685 5.431537 22 C 3.914632 4.577207 6.193034 4.755831 2.439175 23 C 5.071923 5.092631 2.798795 5.188137 6.527985 24 C 4.938422 5.550361 7.042380 5.329571 3.583091 25 C 5.643771 3.476759 4.235862 6.570892 6.145067 26 C 6.169732 6.694648 8.339756 6.602258 4.730897 27 C 5.215094 5.788821 7.050483 5.375530 4.117696 28 C 7.359995 7.817649 9.441214 7.676838 5.977552 29 C 6.577080 7.054632 8.319413 6.646478 5.503330 30 C 7.541237 7.980776 9.438481 7.702024 6.306669 31 C 8.915679 9.301313 10.736962 9.008190 7.717554 32 H 1.094630 2.822225 2.628056 2.152799 2.108492 33 H 2.796436 1.093105 3.465819 4.141396 2.572062 34 H 2.764706 1.090009 2.830829 4.236109 3.116315 35 H 2.164130 4.177036 3.549420 1.090839 2.741176 36 H 2.172385 4.241224 2.704845 1.093034 3.441899 37 H 2.164956 4.702905 4.016839 1.093182 2.718915 38 H 3.220650 2.405872 2.741642 3.777083 3.746503 39 H 3.751926 3.874628 2.129073 3.629767 4.942318 40 H 5.152998 5.090528 3.427536 5.633812 6.465840 41 H 5.624102 5.717958 3.427590 5.387137 7.027504 42 H 5.095993 2.875896 3.927398 6.401724 5.615724 43 H 4.949358 5.456324 7.194772 5.796504 3.499370 44 H 6.491781 4.459676 5.035666 7.286335 6.982844 45 H 6.357997 6.879508 8.610789 6.907860 4.862656 46 H 4.558515 5.181200 6.200316 4.616243 3.706036 47 H 8.301017 8.724564 10.427326 8.651409 6.875873 48 H 7.039363 7.481311 8.566163 6.977064 6.133530 16 17 18 19 20 16 C 0.000000 17 C 2.371210 0.000000 18 C 6.640053 6.820606 0.000000 19 C 1.385149 2.783262 7.999363 0.000000 20 C 2.758216 1.391465 8.154878 2.424824 0.000000 21 C 3.755845 4.310458 6.809678 4.519260 4.996625 22 C 6.656205 7.297202 1.373572 8.007767 8.561409 23 C 2.369122 2.386969 8.649728 1.387325 1.386428 24 C 7.912729 7.799674 1.470276 9.264678 9.168477 25 C 4.895285 4.354384 7.237584 5.569878 5.087136 26 C 9.127595 9.159614 2.511571 10.493294 10.524693 27 C 8.107662 7.575781 2.480659 9.410942 8.948544 28 C 10.321299 10.152149 3.780694 11.679862 11.530575 29 C 9.427733 8.743326 3.760696 10.714024 10.105879 30 C 10.462501 9.972195 4.273883 11.786810 11.347115 31 C 11.807316 11.189257 5.703198 13.117288 12.554610 32 H 2.738622 3.843932 4.309077 3.965670 4.809911 33 H 4.138444 4.493427 3.607663 5.471477 5.750359 34 H 2.892917 4.128442 4.767623 4.171978 5.123872 35 H 4.568919 3.844741 4.088481 5.589462 4.998752 36 H 3.378329 2.996266 5.344833 4.159125 3.842070 37 H 4.550060 4.626196 4.298111 5.510539 5.572415 38 H 4.027301 2.917153 4.922989 5.085140 4.237194 39 H 3.350923 1.084172 6.612275 3.867349 2.150086 40 H 2.153207 3.866585 8.649606 1.083375 3.410838 41 H 3.842245 2.165990 8.925357 3.400309 1.084118 42 H 3.681960 4.797940 7.083145 4.372474 5.362848 43 H 7.574315 8.336870 2.219278 8.914780 9.587472 44 H 5.783780 4.907529 7.943227 6.354696 5.547412 45 H 9.253976 9.553736 2.745215 10.621516 10.892438 46 H 7.341060 6.612579 2.665621 8.600012 7.974490 47 H 11.254780 11.183830 4.657316 12.621866 12.560799 48 H 9.765143 8.823310 4.628491 10.997127 10.153221 21 22 23 24 25 21 C 0.000000 22 C 6.870130 0.000000 23 C 5.066284 8.848605 0.000000 24 C 7.792275 2.540151 9.803121 0.000000 25 C 2.088321 7.661049 5.630709 7.918146 0.000000 26 C 8.851757 3.032227 11.106331 1.402983 9.051090 27 C 7.929205 3.775188 9.758570 1.402675 7.697049 28 C 9.879885 4.415280 12.209394 2.425239 9.864291 29 C 9.059641 4.958096 10.992298 2.425381 8.633452 30 C 9.979544 5.222055 12.164058 2.803838 9.679194 31 C 11.201100 6.627834 13.434165 4.233172 10.749311 32 H 4.947531 4.214902 4.833778 5.688159 6.037905 33 H 3.205569 3.820905 6.133947 4.624006 3.869196 34 H 2.649166 4.593644 5.115101 6.025445 4.136448 35 H 6.397560 4.862114 5.742985 4.889335 6.516773 36 H 6.150256 5.780834 4.329851 6.392656 6.577360 37 H 7.006597 4.633882 5.940707 5.357840 7.590357 38 H 3.680801 5.665237 5.137959 5.605888 3.147252 39 H 4.697165 7.280229 3.374805 7.422217 4.300641 40 H 5.027076 8.506840 2.162108 9.978811 6.314238 41 H 5.784780 9.435140 2.144346 9.843292 5.558983 42 H 1.081201 6.936464 5.156113 8.182230 3.147912 43 H 7.607274 1.080567 9.819392 2.949630 8.467337 44 H 3.133650 8.481330 6.223438 8.482200 1.081333 45 H 9.023540 2.737088 11.352150 2.164298 9.450400 46 H 7.308544 4.035834 8.850191 2.145746 6.968614 47 H 10.742957 5.077403 13.201486 3.408883 10.787730 48 H 9.371171 5.899492 11.143651 3.409092 8.714951 26 27 28 29 30 26 C 0.000000 27 C 2.414211 0.000000 28 C 1.385073 2.788754 0.000000 29 C 2.788392 1.385981 2.425825 0.000000 30 C 2.412723 2.412849 1.402746 1.401695 0.000000 31 C 3.718993 3.720535 2.453145 2.454237 1.429335 32 H 6.810100 6.137462 8.076958 7.516458 8.392075 33 H 5.717103 4.913140 6.811971 6.150482 7.004302 34 H 7.061780 6.471307 8.276576 7.777425 8.598690 35 H 6.221889 4.681806 7.161837 5.867093 7.015448 36 H 7.683462 6.361011 8.741524 7.599924 8.710970 37 H 6.510414 5.556513 7.608976 6.806968 7.744197 38 H 6.936740 5.243987 7.785622 6.317347 7.521306 39 H 8.811606 7.018962 9.696261 8.094048 9.382537 40 H 11.148476 10.233893 12.384078 11.564406 12.581058 41 H 11.224398 9.493721 12.157777 10.573421 11.867155 42 H 9.173105 8.481945 10.282324 9.668885 10.513691 43 H 2.926570 4.321165 4.262418 5.322621 5.304114 44 H 9.613692 8.110034 10.314194 8.923174 10.002013 45 H 1.085161 3.403984 2.131380 3.873445 3.389589 46 H 3.392291 1.084297 3.872959 2.149284 3.399984 47 H 2.147858 3.873560 1.084822 3.408038 2.157925 48 H 3.873301 2.148703 3.408200 1.084921 2.156898 31 32 33 34 35 31 C 0.000000 32 H 9.792530 0.000000 33 H 8.320140 3.263423 0.000000 34 H 9.958676 2.611795 1.780340 0.000000 35 H 8.257531 3.059555 4.242145 4.737519 0.000000 36 H 9.989994 2.500962 4.711226 4.534377 1.776648 37 H 9.054033 2.479058 4.849914 4.878914 1.774629 38 H 8.686400 4.034341 2.585435 3.458151 3.474073 39 H 10.530886 4.299489 4.528293 4.585370 3.528652 40 H 13.938304 4.494555 6.149175 4.652087 6.463181 41 H 13.011890 5.787655 6.604614 6.125000 5.557136 42 H 11.781885 4.909187 3.592112 2.550541 6.832486 43 H 6.639411 5.148683 4.663533 5.376245 5.918538 44 H 10.973922 6.969770 4.762610 5.188544 7.113193 45 H 4.582578 6.843694 5.923580 7.084007 6.687245 46 H 4.600577 5.566252 4.423478 5.963034 3.824569 47 H 2.673620 8.956485 7.702092 9.117822 8.181329 48 H 2.675601 8.044653 6.640269 8.300679 6.084581 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979462 4.812324 0.000000 39 H 3.136739 4.685778 2.431681 0.000000 40 H 4.968486 6.161598 6.061976 4.950628 0.000000 41 H 4.505256 6.273974 4.788269 2.502327 4.298730 42 H 6.416627 7.183065 4.510496 5.360237 4.660706 43 H 6.816805 5.594965 6.660291 8.341595 9.345386 44 H 7.261239 8.336815 3.672687 4.689716 7.133736 45 H 7.994802 6.721551 7.465428 9.317654 11.187582 46 H 5.528909 4.944550 4.331679 5.999480 9.475656 47 H 9.727778 8.522582 8.816716 10.754442 13.288100 48 H 7.845380 7.221062 6.402205 8.067867 11.905632 41 42 43 44 45 41 H 0.000000 42 H 6.240209 0.000000 43 H 10.480474 7.601203 0.000000 44 H 5.831592 4.164501 9.289538 0.000000 45 H 11.663288 9.221836 2.267082 10.095863 0.000000 46 H 8.473562 7.926054 4.788767 7.357070 4.295797 47 H 13.209510 11.097984 4.714059 11.244518 2.455399 48 H 10.516747 10.070727 6.343979 8.884256 4.958327 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483295 4.303003 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740614 0.0626789 0.0596327 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5625038417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000005 -0.000033 0.000017 Rot= 1.000000 -0.000014 -0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101434 A.U. after 6 cycles NFock= 6 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 -0.000003956 -0.000001226 -0.000012938 2 9 -0.000001143 0.000000387 -0.000003774 3 9 -0.000000765 0.000000115 0.000001171 4 8 0.000009975 -0.000001334 -0.000003736 5 7 0.000004931 0.000004864 0.000011133 6 7 0.000007932 0.000003840 -0.000002597 7 7 0.000004562 0.000001993 -0.000004568 8 7 0.000006055 0.000001074 0.000001159 9 7 -0.000000504 0.000000683 -0.000000727 10 6 -0.000005090 -0.000006198 0.000009100 11 6 -0.000002328 0.000001527 -0.000004128 12 6 -0.000001244 0.000000217 0.000000238 13 6 -0.000001025 0.000003642 -0.000017635 14 6 0.000001400 -0.000003767 -0.000005594 15 6 -0.000002187 -0.000004014 0.000017389 16 6 -0.000007774 -0.000005258 0.000012503 17 6 0.000003944 0.000001522 0.000005375 18 6 -0.000009599 -0.000004087 -0.000005340 19 6 0.000007565 0.000000299 0.000006102 20 6 -0.000007999 -0.000001373 0.000002795 21 6 -0.000005205 -0.000011426 -0.000003241 22 6 0.000006494 0.000000853 0.000004410 23 6 0.000003674 0.000003450 -0.000010097 24 6 0.000003161 -0.000000165 0.000000212 25 6 -0.000010101 0.000000609 0.000006492 26 6 0.000004694 0.000001078 0.000000215 27 6 -0.000001562 0.000001832 -0.000006939 28 6 -0.000003846 -0.000003015 0.000005111 29 6 0.000000565 -0.000000057 0.000003234 30 6 0.000001894 0.000002400 -0.000006761 31 6 -0.000002197 0.000001294 0.000002595 32 1 0.000002680 0.000000276 -0.000001389 33 1 0.000000056 -0.000001420 -0.000000653 34 1 -0.000000126 -0.000000022 0.000000310 35 1 -0.000000275 0.000001729 -0.000000355 36 1 0.000000658 0.000001842 -0.000000436 37 1 -0.000001380 0.000001129 -0.000001094 38 1 -0.000003904 0.000002952 0.000001158 39 1 0.000000818 0.000000619 0.000000805 40 1 -0.000001210 -0.000001305 -0.000000762 41 1 -0.000000439 0.000001479 -0.000000238 42 1 0.000000275 0.000002673 0.000002851 43 1 0.000000730 -0.000001607 -0.000001421 44 1 0.000000881 0.000000033 0.000002051 45 1 0.000000052 -0.000000473 -0.000000890 46 1 0.000001067 0.000000938 0.000000575 47 1 0.000000907 -0.000000336 -0.000000261 48 1 -0.000001112 0.000001733 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017635 RMS 0.000004517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010019 RMS 0.000001930 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= -6.74D-09 DEPred=-5.44D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.55D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00296 0.00352 0.00472 0.00749 Eigenvalues --- 0.00769 0.00968 0.01268 0.01490 0.01611 Eigenvalues --- 0.01737 0.01796 0.01968 0.02041 0.02062 Eigenvalues --- 0.02063 0.02125 0.02133 0.02163 0.02170 Eigenvalues --- 0.02172 0.02173 0.02202 0.02204 0.02207 Eigenvalues --- 0.02229 0.02238 0.02261 0.02267 0.02278 Eigenvalues --- 0.02442 0.02480 0.02508 0.02650 0.02912 Eigenvalues --- 0.03865 0.04848 0.04908 0.05361 0.05606 Eigenvalues --- 0.05689 0.05761 0.05849 0.05955 0.06521 Eigenvalues --- 0.06853 0.08114 0.08363 0.09393 0.12834 Eigenvalues --- 0.14670 0.15729 0.15956 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16040 0.16126 0.16239 0.16863 0.17005 Eigenvalues --- 0.17874 0.18849 0.20027 0.21982 0.22355 Eigenvalues --- 0.22720 0.23050 0.23561 0.24012 0.24270 Eigenvalues --- 0.24429 0.24693 0.24799 0.24994 0.25056 Eigenvalues --- 0.25086 0.25584 0.25881 0.26129 0.26679 Eigenvalues --- 0.26915 0.27679 0.28681 0.29352 0.30694 Eigenvalues --- 0.31871 0.32845 0.33176 0.34435 0.34482 Eigenvalues --- 0.34498 0.34665 0.34796 0.35058 0.35152 Eigenvalues --- 0.35396 0.35401 0.35459 0.35485 0.35516 Eigenvalues --- 0.35540 0.35614 0.35832 0.35924 0.36020 Eigenvalues --- 0.36389 0.41380 0.41606 0.42341 0.42699 Eigenvalues --- 0.42836 0.43975 0.44987 0.45379 0.46339 Eigenvalues --- 0.46628 0.46812 0.47370 0.47514 0.47614 Eigenvalues --- 0.48413 0.48570 0.49206 0.51243 0.52020 Eigenvalues --- 0.53218 0.54607 0.55823 0.56478 0.60987 Eigenvalues --- 0.63432 0.66769 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.12199328D-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: 1.83949 -0.83949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034356 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31035 -0.00001 -0.00002 -0.00002 -0.00004 3.31031 R2 3.23797 0.00000 0.00001 0.00001 0.00001 3.23798 R3 2.55804 -0.00000 0.00000 -0.00001 -0.00001 2.55804 R4 2.53133 0.00000 0.00001 0.00000 0.00001 2.53134 R5 2.65328 0.00001 0.00001 0.00001 0.00001 2.65330 R6 1.84643 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55292 0.00001 0.00001 0.00001 0.00002 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73796 R9 2.53821 -0.00000 -0.00001 -0.00000 -0.00001 2.53820 R10 2.45200 0.00001 -0.00001 0.00001 0.00000 2.45201 R11 2.60198 -0.00000 -0.00001 -0.00000 -0.00001 2.60197 R12 2.50199 0.00000 0.00000 0.00000 0.00000 2.50199 R13 2.49971 -0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55685 -0.00000 -0.00001 -0.00000 -0.00001 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 -0.00000 2.19771 R16 2.95256 -0.00000 -0.00001 -0.00000 -0.00001 2.95254 R17 2.92367 0.00000 -0.00001 0.00001 0.00000 2.92367 R18 2.90084 0.00000 0.00000 0.00001 0.00001 2.90085 R19 2.89334 0.00000 0.00001 0.00000 0.00001 2.89335 R20 2.84472 0.00000 0.00000 0.00001 0.00001 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00001 -0.00000 0.00000 2.05982 R24 2.63699 0.00001 0.00000 0.00001 0.00002 2.63701 R25 2.63992 -0.00000 -0.00001 -0.00001 -0.00002 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61755 -0.00001 0.00000 -0.00001 -0.00000 2.61755 R30 2.62949 0.00000 0.00000 0.00001 0.00001 2.62950 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00001 2.59568 R33 2.77842 0.00000 0.00000 0.00001 0.00001 2.77843 R34 2.62166 0.00001 -0.00000 0.00001 0.00000 2.62167 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61997 -0.00001 -0.00000 -0.00001 -0.00001 2.61996 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04198 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65125 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65067 0.00000 -0.00000 0.00000 -0.00000 2.65067 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61741 -0.00000 -0.00001 -0.00000 -0.00001 2.61740 R44 2.05066 -0.00000 0.00001 -0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61913 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65081 0.00000 0.00000 0.00000 0.00000 2.65081 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64882 -0.00000 -0.00000 -0.00000 -0.00001 2.64881 R50 2.05020 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70105 -0.00000 0.00001 -0.00001 0.00000 2.70105 A1 1.56163 0.00000 -0.00000 0.00001 0.00001 1.56164 A2 1.87231 -0.00000 0.00003 -0.00004 -0.00001 1.87230 A3 2.09693 0.00000 -0.00002 0.00001 -0.00001 2.09693 A4 1.90946 -0.00000 -0.00000 0.00001 0.00000 1.90946 A5 2.27626 -0.00000 0.00002 -0.00002 0.00000 2.27626 A6 1.95854 -0.00000 0.00000 -0.00000 0.00000 1.95855 A7 1.79239 -0.00000 0.00000 -0.00000 -0.00000 1.79239 A8 1.79065 0.00000 0.00001 0.00001 0.00001 1.79066 A9 1.87332 -0.00000 0.00001 -0.00002 -0.00001 1.87331 A10 1.90509 -0.00000 0.00000 -0.00001 -0.00001 1.90508 A11 1.93242 0.00000 -0.00001 0.00001 -0.00001 1.93241 A12 1.91908 0.00000 0.00002 -0.00000 0.00002 1.91910 A13 1.90677 0.00000 0.00001 0.00001 0.00002 1.90679 A14 1.92646 -0.00000 -0.00002 0.00002 -0.00000 1.92645 A15 1.94025 -0.00000 -0.00001 0.00001 -0.00001 1.94024 A16 1.97053 0.00000 0.00001 -0.00000 0.00001 1.97054 A17 1.85509 0.00000 0.00002 -0.00001 0.00001 1.85510 A18 1.91881 0.00000 0.00001 -0.00000 0.00001 1.91882 A19 1.90266 0.00000 -0.00000 0.00000 -0.00000 1.90266 A20 1.87318 -0.00000 -0.00002 0.00000 -0.00002 1.87315 A21 1.94741 0.00000 -0.00001 0.00002 0.00001 1.94743 A22 1.89322 0.00000 -0.00001 0.00001 -0.00000 1.89322 A23 1.87763 -0.00000 0.00001 -0.00002 -0.00001 1.87762 A24 1.89322 -0.00000 0.00000 -0.00001 -0.00000 1.89322 A25 1.94430 -0.00000 -0.00000 -0.00001 -0.00001 1.94429 A26 1.90720 0.00000 0.00001 -0.00000 0.00000 1.90721 A27 2.14989 -0.00000 -0.00001 -0.00001 -0.00002 2.14987 A28 2.10449 0.00000 0.00000 0.00001 0.00001 2.10450 A29 2.02878 0.00000 0.00001 0.00000 0.00001 2.02879 A30 1.92204 -0.00000 -0.00001 -0.00000 -0.00001 1.92202 A31 1.93118 -0.00000 -0.00000 -0.00001 -0.00001 1.93117 A32 1.92076 -0.00000 0.00001 -0.00000 0.00001 1.92077 A33 1.90040 0.00000 -0.00000 0.00000 -0.00000 1.90040 A34 1.89703 0.00000 0.00000 0.00001 0.00001 1.89704 A35 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A36 1.98152 0.00000 0.00000 -0.00000 0.00000 1.98153 A37 2.10952 0.00000 -0.00002 0.00001 -0.00001 2.10952 A38 2.19183 -0.00000 0.00001 -0.00001 0.00000 2.19183 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08298 A40 2.04142 0.00000 0.00000 0.00000 0.00001 2.04143 A41 2.15879 -0.00000 -0.00001 -0.00000 -0.00001 2.15878 A42 2.13427 -0.00000 -0.00001 0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 -0.00001 -0.00000 -0.00001 2.05345 A44 2.09542 0.00000 0.00001 -0.00000 0.00001 2.09543 A45 1.99966 0.00000 -0.00001 0.00000 -0.00000 1.99966 A46 2.07523 0.00000 -0.00001 0.00000 -0.00000 2.07522 A47 2.20828 -0.00000 0.00001 -0.00001 0.00000 2.20829 A48 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 A49 2.11115 0.00000 -0.00001 0.00001 -0.00000 2.11114 A50 2.12281 -0.00000 0.00001 -0.00001 0.00000 2.12281 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 -0.00000 0.00000 0.00000 2.12199 A53 2.09350 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00001 -0.00001 1.92849 A55 2.14412 0.00000 0.00002 0.00001 0.00003 2.14415 A56 2.21055 -0.00000 -0.00002 -0.00000 -0.00002 2.21053 A57 1.92339 -0.00000 -0.00000 -0.00001 -0.00001 1.92338 A58 2.10712 0.00000 0.00000 0.00001 0.00001 2.10712 A59 2.25267 0.00000 0.00000 0.00001 0.00001 2.25267 A60 2.06957 -0.00000 -0.00000 -0.00001 -0.00001 2.06955 A61 2.08603 0.00000 -0.00000 0.00000 0.00000 2.08603 A62 2.12759 0.00000 0.00001 0.00000 0.00001 2.12760 A63 2.12694 -0.00000 0.00001 -0.00000 0.00001 2.12694 A64 2.08383 0.00000 -0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 -0.00001 0.00000 -0.00001 2.07241 A66 2.00375 0.00000 -0.00000 -0.00000 -0.00000 2.00375 A67 2.12260 -0.00000 0.00001 -0.00001 0.00000 2.12260 A68 2.15682 0.00000 -0.00001 0.00001 0.00000 2.15683 A69 2.10984 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10039 0.00000 0.00001 -0.00000 0.00001 2.10040 A71 2.07292 0.00000 -0.00001 0.00000 -0.00001 2.07291 A72 2.10929 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A73 2.07181 0.00000 0.00000 -0.00000 0.00000 2.07181 A74 2.10208 0.00000 -0.00000 0.00000 0.00000 2.10208 A75 2.09208 -0.00000 0.00001 -0.00000 0.00001 2.09209 A76 2.10035 0.00000 -0.00001 0.00000 -0.00000 2.10035 A77 2.09075 -0.00000 -0.00000 -0.00000 -0.00001 2.09074 A78 2.09244 0.00000 0.00001 0.00000 0.00001 2.09245 A79 2.10026 -0.00000 -0.00001 -0.00000 -0.00001 2.10025 A80 2.09048 0.00000 -0.00000 0.00000 0.00000 2.09048 A81 2.09028 0.00000 -0.00001 0.00000 -0.00001 2.09027 A82 2.09504 -0.00000 0.00001 -0.00000 0.00001 2.09505 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14062 0.00000 -0.00000 0.00001 0.00001 3.14063 A85 3.14113 0.00000 -0.00001 0.00004 0.00002 3.14116 D1 0.00648 0.00000 -0.00003 0.00006 0.00003 0.00651 D2 3.12268 0.00000 -0.00002 0.00005 0.00003 3.12271 D3 -0.00445 -0.00000 0.00005 -0.00008 -0.00004 -0.00449 D4 3.13243 -0.00000 0.00007 -0.00002 0.00005 3.13249 D5 -2.79035 -0.00000 0.00017 -0.00014 0.00002 -2.79032 D6 -0.71104 -0.00000 0.00019 -0.00016 0.00003 -0.71101 D7 1.41304 -0.00000 0.00016 -0.00015 0.00002 1.41305 D8 3.11028 -0.00000 -0.00008 -0.00003 -0.00010 3.11017 D9 0.00031 0.00000 -0.00002 0.00001 -0.00001 0.00030 D10 -0.99089 0.00000 -0.00009 0.00004 -0.00005 -0.99095 D11 1.09358 0.00000 -0.00010 0.00005 -0.00005 1.09354 D12 -3.12846 0.00000 -0.00009 0.00004 -0.00005 -3.12851 D13 2.11151 -0.00000 -0.00016 -0.00001 -0.00017 2.11134 D14 -2.08720 -0.00000 -0.00017 0.00000 -0.00017 -2.08736 D15 -0.02605 -0.00000 -0.00016 -0.00001 -0.00017 -0.02622 D16 -0.00542 -0.00000 0.00005 -0.00008 -0.00003 -0.00545 D17 -3.14046 0.00000 0.00002 0.00002 0.00004 -3.14042 D18 -3.11109 0.00000 0.00012 -0.00004 0.00008 -3.11101 D19 0.03706 0.00000 0.00008 0.00007 0.00015 0.03721 D20 -0.00656 -0.00000 -0.00000 -0.00001 -0.00001 -0.00657 D21 -3.12135 -0.00000 -0.00001 -0.00001 -0.00002 -3.12136 D22 0.00306 -0.00000 0.00004 -0.00005 -0.00002 0.00305 D23 -3.13372 -0.00000 -0.00002 -0.00001 -0.00003 -3.13375 D24 0.00494 0.00000 -0.00002 0.00006 0.00004 0.00498 D25 3.14144 -0.00000 0.00001 -0.00003 -0.00002 3.14142 D26 0.00782 0.00000 -0.00006 0.00011 0.00005 0.00787 D27 -3.14064 -0.00000 -0.00002 0.00000 -0.00002 -3.14067 D28 -0.00807 -0.00000 0.00005 -0.00011 -0.00006 -0.00813 D29 3.13872 -0.00000 0.00002 -0.00002 -0.00000 3.13872 D30 -0.90785 -0.00000 0.00008 -0.00002 0.00006 -0.90779 D31 1.25806 -0.00000 0.00009 -0.00002 0.00007 1.25813 D32 -2.97605 -0.00000 0.00008 -0.00002 0.00006 -2.97599 D33 -2.97814 0.00000 0.00006 0.00001 0.00007 -2.97807 D34 -0.81224 0.00000 0.00008 0.00001 0.00009 -0.81215 D35 1.23684 0.00000 0.00007 0.00001 0.00007 1.23691 D36 1.18835 0.00000 0.00007 -0.00002 0.00005 1.18840 D37 -2.92893 0.00000 0.00009 -0.00002 0.00007 -2.92886 D38 -0.87985 -0.00000 0.00008 -0.00002 0.00006 -0.87980 D39 1.16330 0.00000 -0.00006 0.00006 0.00001 1.16331 D40 -0.92118 0.00000 -0.00004 0.00004 0.00000 -0.92118 D41 -3.02104 0.00000 -0.00005 0.00005 0.00000 -3.02104 D42 -3.06924 -0.00000 -0.00004 0.00003 -0.00001 -3.06924 D43 1.12947 -0.00000 -0.00002 0.00001 -0.00001 1.12946 D44 -0.97039 -0.00000 -0.00003 0.00002 -0.00001 -0.97040 D45 -0.96438 0.00000 -0.00003 0.00005 0.00002 -0.96436 D46 -3.04886 0.00000 -0.00001 0.00003 0.00002 -3.04884 D47 1.13447 0.00000 -0.00002 0.00004 0.00002 1.13449 D48 -3.08919 0.00000 -0.00005 0.00005 -0.00000 -3.08920 D49 0.05966 0.00000 -0.00008 0.00005 -0.00003 0.05963 D50 1.13448 0.00000 -0.00006 0.00007 0.00001 1.13449 D51 -1.99985 0.00000 -0.00009 0.00007 -0.00002 -1.99987 D52 -0.97773 0.00000 -0.00007 0.00005 -0.00002 -0.97775 D53 2.17112 -0.00000 -0.00010 0.00005 -0.00005 2.17107 D54 1.12540 0.00000 0.00001 0.00006 0.00006 1.12546 D55 -0.97647 0.00000 0.00002 0.00006 0.00008 -0.97639 D56 -3.06675 0.00000 0.00001 0.00006 0.00007 -3.06668 D57 -1.06957 -0.00000 -0.00001 0.00006 0.00005 -1.06952 D58 3.11174 0.00000 0.00000 0.00006 0.00006 3.11181 D59 1.02146 0.00000 -0.00000 0.00006 0.00006 1.02152 D60 -3.11845 0.00000 0.00002 0.00005 0.00007 -3.11838 D61 1.06286 0.00000 0.00003 0.00006 0.00009 1.06295 D62 -1.02742 0.00000 0.00002 0.00006 0.00008 -1.02734 D63 1.93803 0.00000 0.00014 -0.00003 0.00010 1.93813 D64 -1.23219 0.00000 0.00014 -0.00004 0.00010 -1.23209 D65 -2.16752 -0.00000 0.00013 -0.00003 0.00011 -2.16741 D66 0.94545 -0.00000 0.00014 -0.00003 0.00011 0.94555 D67 -0.10037 0.00000 0.00012 -0.00003 0.00010 -0.10028 D68 3.01259 0.00000 0.00013 -0.00003 0.00010 3.01269 D69 0.00119 0.00000 -0.00003 0.00001 -0.00001 0.00118 D70 -3.13972 -0.00000 -0.00002 -0.00001 -0.00003 -3.13975 D71 3.13581 0.00000 0.00000 0.00001 0.00002 3.13583 D72 -0.00510 0.00000 0.00001 -0.00001 0.00000 -0.00510 D73 3.13904 0.00000 0.00002 0.00000 0.00002 3.13906 D74 0.00624 0.00000 0.00002 0.00001 0.00003 0.00627 D75 0.00422 -0.00000 -0.00001 0.00000 -0.00001 0.00422 D76 -3.12858 0.00000 -0.00000 0.00001 0.00000 -3.12858 D77 -3.13872 -0.00000 -0.00000 -0.00001 -0.00001 -3.13874 D78 0.00302 -0.00000 -0.00000 -0.00001 -0.00002 0.00301 D79 0.00220 -0.00000 -0.00001 0.00001 0.00000 0.00220 D80 -3.13924 0.00000 -0.00001 0.00001 -0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 0.00001 0.00001 -0.00058 D82 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13201 -0.00000 -0.00000 0.00000 0.00000 3.13201 D84 -0.00871 -0.00000 -0.00000 -0.00001 -0.00001 -0.00872 D85 0.00188 0.00000 -0.00006 0.00009 0.00004 0.00191 D86 -3.13451 0.00000 -0.00009 0.00002 -0.00006 -3.13457 D87 3.13823 0.00000 0.00001 0.00004 0.00005 3.13828 D88 0.00185 -0.00000 -0.00002 -0.00003 -0.00005 0.00180 D89 -3.03940 -0.00000 -0.00051 -0.00012 -0.00063 -3.04004 D90 0.10293 -0.00000 -0.00051 -0.00011 -0.00062 0.10231 D91 0.10763 -0.00000 -0.00058 -0.00006 -0.00064 0.10699 D92 -3.03322 -0.00000 -0.00058 -0.00005 -0.00063 -3.03385 D93 3.14154 0.00000 -0.00000 0.00001 0.00001 3.14155 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D96 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00001 -0.00001 -0.00001 3.14088 D98 -0.00258 -0.00000 0.00000 -0.00001 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00001 -0.00000 -0.00156 D100 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D101 -3.13597 -0.00000 -0.00003 0.00000 -0.00003 -3.13600 D102 0.01383 -0.00000 -0.00007 -0.00001 -0.00007 0.01376 D103 0.00489 -0.00000 -0.00003 -0.00001 -0.00004 0.00485 D104 -3.12850 -0.00000 -0.00007 -0.00002 -0.00008 -3.12858 D105 3.13685 0.00000 0.00002 -0.00000 0.00002 3.13687 D106 -0.00275 0.00000 0.00003 -0.00000 0.00002 -0.00273 D107 -0.00403 0.00000 0.00002 0.00001 0.00003 -0.00399 D108 3.13955 0.00000 0.00003 0.00001 0.00004 3.13959 D109 -0.00242 0.00000 0.00002 0.00000 0.00002 -0.00240 D110 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13109 0.00000 0.00005 0.00001 0.00006 3.13116 D112 -0.00665 0.00000 0.00003 0.00001 0.00004 -0.00661 D113 0.00071 -0.00000 -0.00000 -0.00000 -0.00001 0.00071 D114 -3.13970 -0.00000 -0.00001 -0.00000 -0.00001 -3.13971 D115 3.14028 -0.00000 -0.00001 -0.00000 -0.00001 3.14027 D116 -0.00014 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 D117 -0.00098 -0.00000 0.00000 0.00000 0.00001 -0.00097 D118 -3.14100 -0.00000 -0.00001 -0.00000 -0.00001 -3.14101 D119 3.13678 0.00000 0.00003 0.00001 0.00003 3.13682 D120 -0.00323 -0.00000 0.00002 -0.00000 0.00002 -0.00322 D121 0.00183 0.00000 -0.00001 -0.00000 -0.00001 0.00181 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14093 -0.00000 -0.00001 -0.00000 -0.00001 -3.14094 D124 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002195 0.000006 NO RMS Displacement 0.000344 0.000004 NO Predicted change in Energy=-3.834609D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743373 -1.730930 2.573154 2 9 0 -3.567883 -1.090448 1.752954 3 9 0 -7.014454 -1.105453 -1.411589 4 8 0 -0.869983 0.258857 -1.274134 5 7 0 -2.106144 2.040710 0.703232 6 7 0 1.543436 -1.027924 0.242277 7 7 0 -1.797091 2.733975 -0.414336 8 7 0 -3.461798 3.761214 0.708302 9 7 0 8.630651 0.988705 -1.660587 10 6 0 -1.555211 -0.221162 -0.146551 11 6 0 -0.890311 -1.575109 0.260736 12 6 0 -1.417050 0.802510 1.005253 13 6 0 -3.035731 -0.462273 -0.472653 14 6 0 -0.804369 -2.530007 -0.933015 15 6 0 0.472467 -1.397171 0.874977 16 6 0 -3.968330 -0.881809 0.476830 17 6 0 -3.517482 -0.273697 -1.770305 18 6 0 2.644654 -0.978694 1.067356 19 6 0 -5.305846 -1.104559 0.193872 20 6 0 -4.851298 -0.484665 -2.105890 21 6 0 -3.100742 2.665231 1.355013 22 6 0 2.396571 -1.327652 2.372497 23 6 0 -5.725623 -0.896894 -1.112015 24 6 0 3.938038 -0.566784 0.502368 25 6 0 -2.640217 3.753700 -0.366689 26 6 0 5.121907 -0.609356 1.254038 27 6 0 3.997550 -0.116563 -0.824755 28 6 0 6.328482 -0.210183 0.703355 29 6 0 5.199685 0.284296 -1.386118 30 6 0 6.375286 0.241114 -0.623990 31 6 0 7.618586 0.653234 -1.196146 32 1 0 -1.537199 -2.017144 1.025168 33 1 0 -0.355830 1.022545 1.147646 34 1 0 -1.831744 0.413303 1.935128 35 1 0 -0.144190 -2.117238 -1.697027 36 1 0 -1.793370 -2.691235 -1.369600 37 1 0 -0.407355 -3.496626 -0.611962 38 1 0 -1.048274 1.217573 -1.335646 39 1 0 -2.809682 0.040280 -2.529164 40 1 0 -5.992624 -1.428184 0.966726 41 1 0 -5.212887 -0.335059 -3.116921 42 1 0 -3.517716 2.295565 2.281553 43 1 0 3.079412 -1.364607 3.209149 44 1 0 -2.653044 4.514979 -1.134525 45 1 0 5.107846 -0.964618 2.279303 46 1 0 3.082574 -0.085675 -1.405756 47 1 0 7.238800 -0.247991 1.292194 48 1 0 5.235756 0.632736 -2.412931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435073 0.000000 3 F 8.743756 4.679039 0.000000 4 O 4.622098 4.273469 6.295614 0.000000 5 N 5.083466 3.611474 6.201799 2.934803 0.000000 6 N 2.562675 5.330257 8.716580 3.127284 4.790452 7 N 5.942594 4.739099 6.554128 2.779387 1.350958 8 N 7.164131 4.963987 6.387468 4.786863 2.190423 9 N 9.355753 12.836641 15.786602 9.536460 11.044144 10 C 3.867775 2.900797 5.673238 1.404065 2.478250 11 C 2.835574 3.103385 6.365718 2.391583 3.840339 12 C 3.680225 2.961153 6.388457 2.406334 1.448864 13 C 5.016778 2.372997 4.138298 2.419269 2.917493 14 C 3.915003 4.113851 6.389331 2.810415 5.026269 15 C 1.751739 4.146004 7.833740 3.027091 4.300902 16 C 5.226445 1.353654 3.590963 3.737211 3.472767 17 C 6.256520 3.617039 3.612383 2.745733 3.669705 18 C 2.539321 6.251251 9.972943 4.400770 5.640875 19 C 6.530419 2.334834 2.344535 4.867321 4.515557 20 C 7.399120 4.111545 2.355138 4.134672 4.669535 21 C 5.965510 3.805482 6.098301 4.204679 1.343156 22 C 1.713465 6.001234 10.145742 5.146388 5.865727 23 C 7.491595 3.591845 1.339525 4.993924 5.002526 24 C 3.981114 7.627387 11.131509 5.191793 6.585705 25 C 7.083256 5.368353 6.620962 4.021332 2.089090 26 C 4.708456 8.717386 12.435551 6.561113 7.718223 27 C 4.974096 8.051634 11.071879 4.902628 6.651590 28 C 6.082948 9.990723 13.539144 7.479863 8.729801 29 C 6.292510 9.413498 12.292976 6.070755 7.799071 30 C 6.769721 10.309680 13.480307 7.274402 8.771243 31 C 8.195145 11.699346 14.739920 8.498084 10.005153 32 H 2.771134 2.347789 6.063769 3.303353 4.110173 33 H 3.289672 3.892096 7.444147 2.590867 2.073105 34 H 3.411164 2.304046 6.353551 3.353833 2.059446 35 H 4.378521 4.967730 6.950232 2.520207 5.186429 36 H 4.785662 3.932144 5.456756 3.092701 5.175497 37 H 3.819270 4.622927 7.071836 3.841373 5.939504 38 H 5.213673 4.605957 6.402931 0.977092 2.440013 39 H 6.464908 4.493322 4.499087 2.320626 3.865885 40 H 6.931517 2.571301 2.608577 5.840292 5.216070 41 H 8.354785 5.195414 2.597558 4.754936 5.467147 42 H 5.869801 3.427392 6.118284 4.878686 2.132741 43 H 2.448624 6.810447 11.104256 6.191380 6.690725 44 H 8.018348 6.371442 7.119545 4.616641 3.130248 45 H 4.440968 8.692591 12.672516 7.061037 7.972305 46 H 4.900045 7.430719 10.148396 3.969727 5.991004 47 H 6.784581 10.849260 14.532754 8.520288 9.639140 48 H 7.115439 9.890805 12.413366 6.222275 8.099158 6 7 8 9 10 6 N 0.000000 7 N 5.073672 0.000000 8 N 6.943010 2.255390 0.000000 9 N 7.610275 10.645980 12.630350 0.000000 10 C 3.225472 2.977087 4.497239 10.368600 0.000000 11 C 2.494570 4.454905 5.940472 10.045563 1.562417 12 C 3.563299 2.426978 3.608753 10.397002 1.547141 13 C 4.669033 3.428357 4.406135 11.816133 1.535063 14 C 3.024856 5.381824 7.023910 10.096053 2.552070 15 C 1.297546 4.886675 6.489619 8.870031 2.556951 16 C 5.518689 4.310725 4.676304 12.915173 2.578410 17 C 5.498385 3.720818 4.735725 12.214042 2.547517 18 C 1.376902 5.975652 7.738501 6.866184 4.436923 19 C 6.849882 5.235993 5.228852 14.214313 3.868273 20 C 6.833861 4.748598 5.279950 13.569527 3.843519 21 C 6.037049 2.198824 1.322791 12.228252 3.602029 22 C 2.314198 6.469162 7.936409 7.777854 4.815237 23 C 7.395302 5.394750 5.489665 14.489962 4.333713 24 C 2.452430 6.680349 8.575054 5.396159 5.542232 25 C 6.382611 1.323998 1.353018 11.676978 4.126163 26 C 3.742233 7.863452 9.647782 4.833230 6.833466 27 C 2.826979 6.470848 8.545717 4.835892 5.595003 28 C 4.876264 8.714484 10.565112 3.510774 7.929380 29 C 4.212095 7.476641 9.565398 3.513268 6.886265 30 C 5.070270 8.546698 10.532536 2.592315 7.958293 31 C 6.465508 9.674486 11.664534 1.162980 9.274954 32 H 3.328932 4.971202 6.098680 10.937713 2.144482 33 H 2.937913 2.728739 4.164176 9.415103 2.158765 34 H 4.041624 3.302530 3.920546 11.077994 2.193719 35 H 2.792058 5.283147 7.165775 9.308385 2.826670 36 H 4.061900 5.508670 6.981076 11.058338 2.766556 37 H 3.260337 6.386768 7.984294 10.144129 3.501834 38 H 3.774793 1.925879 4.058685 9.687081 1.934139 39 H 5.269875 3.571250 4.975117 11.512391 2.705346 40 H 7.581375 6.069052 5.779421 15.052717 4.731482 41 H 7.577083 5.328283 5.871805 13.982732 4.713244 42 H 6.389013 3.228091 2.150901 12.838658 4.010115 43 H 3.357812 7.328595 8.678462 7.750397 5.835059 44 H 7.087299 2.103165 2.149013 11.833559 4.961085 45 H 4.105910 8.283323 9.911626 5.634568 7.129784 46 H 2.443929 5.722278 7.880139 5.656889 4.807598 47 H 5.843611 9.667042 11.441917 3.490785 8.910968 48 H 4.841606 7.607268 9.755866 3.495432 7.209914 11 12 13 14 15 11 C 0.000000 12 C 2.546534 0.000000 13 C 2.525686 2.530615 0.000000 14 C 1.531097 3.903580 3.076758 0.000000 15 C 1.505364 2.902730 3.872674 2.486456 0.000000 16 C 3.162524 3.102450 1.395446 3.835997 4.488296 17 C 3.566627 3.643317 1.396977 3.626703 4.917256 18 C 3.674551 4.435536 5.908053 4.278296 2.220479 19 C 4.441040 4.406585 2.451572 4.854387 5.825670 20 C 4.741245 4.809376 2.442181 4.683663 6.169337 21 C 4.905500 2.535128 3.622964 6.123634 5.431515 22 C 3.914635 4.577188 6.193034 4.755847 2.439175 23 C 5.071948 5.092603 2.798784 5.188241 6.527996 24 C 4.938427 5.550210 7.042376 5.329633 3.583094 25 C 5.643761 3.476763 4.235810 6.570848 6.145080 26 C 6.169773 6.694268 8.339674 6.602488 4.730923 27 C 5.215058 5.788913 7.050570 5.375394 4.117675 28 C 7.360021 7.817285 9.441135 7.677033 5.977566 29 C 6.577049 7.054671 8.319487 6.646373 5.503314 30 C 7.541240 7.980607 9.438480 7.702081 6.306674 31 C 8.915680 9.301137 10.736958 9.008242 7.717559 32 H 1.094630 2.822283 2.628059 2.152801 2.108479 33 H 2.796442 1.093104 3.465822 4.141372 2.572052 34 H 2.764719 1.090010 2.830835 4.236133 3.116268 35 H 2.164125 4.177011 3.549509 1.090838 2.741162 36 H 2.172382 4.241203 2.704856 1.093034 3.441910 37 H 2.164965 4.702918 4.016848 1.093181 2.718968 38 H 3.220631 2.405843 2.741647 3.777031 3.746518 39 H 3.751934 3.874600 2.129060 3.629787 4.942362 40 H 5.153019 5.090517 3.427537 5.633918 6.465817 41 H 5.624140 5.717933 3.427585 5.387233 7.027559 42 H 5.095986 2.875926 3.927293 6.401707 5.615720 43 H 4.949359 5.456347 7.194779 5.796502 3.499368 44 H 6.491776 4.459681 5.035629 7.286291 6.982867 45 H 6.358081 6.878968 8.610660 6.908235 4.862711 46 H 4.558445 5.181549 6.200497 4.615904 3.705998 47 H 8.301061 8.724083 10.427205 8.651689 6.875896 48 H 7.039303 7.481486 8.566285 6.976834 6.133497 16 17 18 19 20 16 C 0.000000 17 C 2.371219 0.000000 18 C 6.640005 6.820649 0.000000 19 C 1.385147 2.783265 7.999329 0.000000 20 C 2.758224 1.391471 8.154928 2.424827 0.000000 21 C 3.755716 4.310287 6.809589 4.519075 4.996413 22 C 6.656147 7.297236 1.373575 8.007710 8.561437 23 C 2.369121 2.386965 8.649733 1.387327 1.386421 24 C 7.912683 7.799726 1.470280 9.264652 9.168544 25 C 4.895238 4.354269 7.237534 5.569783 5.086988 26 C 9.127469 9.159605 2.511582 10.493198 10.524709 27 C 8.107710 7.575913 2.480661 9.410999 8.948683 28 C 10.321178 10.152144 3.780700 11.679771 11.530597 29 C 9.427772 8.743453 3.760700 10.714078 10.106020 30 C 10.462463 9.972258 4.273897 11.786796 11.347201 31 C 11.807278 11.189319 5.703212 13.117276 12.554699 32 H 2.738623 3.843930 4.309066 3.965674 4.809914 33 H 4.138443 4.493409 3.607535 5.471463 5.750340 34 H 2.892913 4.128427 4.767475 4.171961 5.123854 35 H 4.569025 3.844882 4.088489 5.589608 4.998934 36 H 3.378428 2.996268 5.344867 4.159264 3.842135 37 H 4.550085 4.626221 4.298238 5.510587 5.572464 38 H 4.027307 2.917157 4.922979 5.085139 4.237203 39 H 3.350927 1.084173 6.612340 3.867352 2.150099 40 H 2.153205 3.866589 8.649551 1.083375 3.410839 41 H 3.842252 2.165996 8.925435 3.400311 1.084118 42 H 3.681818 4.797776 7.083067 4.372260 5.362628 43 H 7.574254 8.336909 2.219284 8.914711 9.587497 44 H 5.783750 4.907432 7.943194 6.354620 5.547280 45 H 9.253795 9.553689 2.745237 10.621374 10.892420 46 H 7.341199 6.612789 2.665622 8.600146 7.974692 47 H 11.254613 11.183791 4.657324 12.621734 12.560791 48 H 9.765233 8.823479 4.628490 10.997227 10.153400 21 22 23 24 25 21 C 0.000000 22 C 6.870141 0.000000 23 C 5.066060 8.848583 0.000000 24 C 7.792133 2.540161 9.803140 0.000000 25 C 2.088326 7.661104 5.630566 7.918035 0.000000 26 C 8.851275 3.032219 11.106295 1.402984 9.050612 27 C 7.929407 3.775220 9.758664 1.402675 7.697318 28 C 9.879418 4.415279 12.209364 2.425238 9.863818 29 C 9.059786 4.958125 10.992393 2.425380 8.633659 30 C 9.979373 5.222080 12.164095 2.803847 9.679036 31 C 11.200916 6.627862 13.434205 4.233181 10.749135 32 H 4.947534 4.214883 4.833778 5.688153 6.037926 33 H 3.205613 3.820916 6.133921 4.623814 3.869217 34 H 2.649163 4.593568 5.115074 6.025260 4.136453 35 H 6.397511 4.862092 5.743159 4.889359 6.516738 36 H 6.150159 5.780853 4.329968 6.392699 6.577247 37 H 7.006553 4.633945 5.940760 5.357998 7.590326 38 H 3.680758 5.665285 5.137954 5.605849 3.147237 39 H 4.697011 7.280288 3.374806 7.422294 4.300524 40 H 5.026907 8.506756 2.162111 9.978762 6.314155 41 H 5.784556 9.435190 2.144342 9.843393 5.558810 42 H 1.081202 6.936480 5.155866 8.182103 3.147912 43 H 7.607346 1.080566 9.819361 2.949648 8.467457 44 H 3.133656 8.481401 6.223313 8.482105 1.081334 45 H 9.022805 2.737058 11.352077 2.164305 9.449670 46 H 7.309084 4.035877 8.850349 2.145746 6.969274 47 H 10.742297 5.077391 13.201423 3.408883 10.787048 48 H 9.371533 5.899527 11.143787 3.409090 8.715416 26 27 28 29 30 26 C 0.000000 27 C 2.414208 0.000000 28 C 1.385068 2.788750 0.000000 29 C 2.788384 1.385982 2.425816 0.000000 30 C 2.412725 2.412854 1.402748 1.401692 0.000000 31 C 3.718997 3.720540 2.453153 2.454238 1.429336 32 H 6.810135 6.137415 8.076980 7.516418 8.392071 33 H 5.716645 4.913232 6.811537 6.150506 7.004088 34 H 7.061373 6.471351 8.276188 7.777423 8.598492 35 H 6.222079 4.681620 7.161994 5.866944 7.015468 36 H 7.683668 6.360861 8.741695 7.599795 8.711001 37 H 6.510839 5.556374 7.609353 6.806878 7.744357 38 H 6.936517 5.244165 7.785405 6.317479 7.521247 39 H 8.811626 7.019118 9.696285 8.094199 9.382625 40 H 11.148356 10.233930 12.383963 11.564439 12.581022 41 H 11.224459 9.493888 12.157849 10.573597 11.867284 42 H 9.172646 8.482141 10.281881 9.669027 10.513535 43 H 2.926543 4.321223 4.262412 5.322680 5.304157 44 H 9.613215 8.110335 10.313717 8.923415 10.001865 45 H 1.085163 3.403987 2.131370 3.873439 3.389588 46 H 3.392289 1.084296 3.872953 2.149285 3.399986 47 H 2.147854 3.873558 1.084823 3.408031 2.157925 48 H 3.873295 2.148699 3.408196 1.084923 2.156897 31 32 33 34 35 31 C 0.000000 32 H 9.792525 0.000000 33 H 8.319920 3.263486 0.000000 34 H 9.958473 2.611868 1.780344 0.000000 35 H 8.257547 3.059549 4.242075 4.737513 0.000000 36 H 9.990019 2.500987 4.711179 4.534408 1.776648 37 H 9.054189 2.479034 4.849926 4.878944 1.774635 38 H 8.686334 4.034339 2.585393 3.458127 3.474037 39 H 10.530974 4.299475 4.528263 4.585348 3.528766 40 H 13.938269 4.494564 6.149166 4.652075 6.463324 41 H 13.012025 5.787659 6.604591 6.124979 5.557333 42 H 11.781717 4.909216 3.592192 2.550572 6.832467 43 H 6.639458 5.148657 4.663601 5.376202 5.918498 44 H 10.973753 6.969793 4.762625 5.188550 7.113162 45 H 4.582576 6.843777 5.922940 7.083433 6.687571 46 H 4.600579 5.566171 4.423871 5.963305 3.824146 47 H 2.673626 8.956527 7.701531 9.117316 8.181569 48 H 2.675605 8.044583 6.640445 8.300803 6.084299 36 37 38 39 40 36 H 0.000000 37 H 1.773050 0.000000 38 H 3.979335 4.812293 0.000000 39 H 3.136663 4.685780 2.431679 0.000000 40 H 4.968647 6.161651 6.061976 4.950632 0.000000 41 H 4.505307 6.274030 4.788279 2.502345 4.298730 42 H 6.416577 7.183052 4.510470 5.360095 4.660498 43 H 6.816809 5.594992 6.660376 8.341665 9.345284 44 H 7.261117 8.336786 3.672686 4.689615 7.133669 45 H 7.995153 6.722196 7.465094 9.317640 11.187412 46 H 5.528569 4.944117 4.332121 5.999715 9.475770 47 H 9.728036 8.523094 8.816406 10.754435 13.287941 48 H 7.845122 7.220791 6.402469 8.068060 11.905713 41 42 43 44 45 41 H 0.000000 42 H 6.239977 0.000000 43 H 10.480522 7.601275 0.000000 44 H 5.831429 4.164499 9.289676 0.000000 45 H 11.663323 9.221123 2.266969 10.095128 0.000000 46 H 8.473780 7.926561 4.788844 7.357777 4.295804 47 H 13.209557 11.097349 4.714028 11.243818 2.455383 48 H 10.516957 10.071070 6.344052 8.884779 4.958323 46 47 48 46 H 0.000000 47 H 4.957772 0.000000 48 H 2.483287 4.303001 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740662 0.0626796 0.0596329 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5665716964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000003 -0.000021 0.000014 Rot= 1.000000 -0.000015 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1453 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1453 730. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101434 A.U. after 6 cycles NFock= 6 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 -0.000000862 0.000001424 -0.000003934 2 9 -0.000000224 -0.000000142 -0.000003136 3 9 0.000002308 0.000000389 0.000001268 4 8 0.000005938 0.000002035 -0.000001286 5 7 0.000008343 0.000001218 0.000003322 6 7 0.000005473 0.000001803 -0.000006047 7 7 -0.000000064 -0.000004309 -0.000003919 8 7 -0.000004205 0.000000720 0.000001095 9 7 0.000002910 0.000002523 -0.000001710 10 6 -0.000004398 -0.000001161 0.000002413 11 6 -0.000001551 -0.000002525 -0.000001526 12 6 -0.000001943 0.000000260 0.000004225 13 6 0.000001290 0.000001688 -0.000005338 14 6 0.000001242 -0.000001058 -0.000003340 15 6 -0.000002622 -0.000004033 0.000009248 16 6 -0.000006194 -0.000002597 0.000005639 17 6 0.000001015 0.000000451 0.000001600 18 6 -0.000005710 0.000000144 -0.000001933 19 6 0.000008134 -0.000000242 0.000006075 20 6 -0.000002025 0.000000587 0.000001172 21 6 -0.000004072 -0.000003332 0.000000030 22 6 0.000003326 -0.000002886 0.000000248 23 6 -0.000003301 0.000001634 -0.000007303 24 6 0.000001132 0.000000696 0.000000900 25 6 -0.000000573 0.000001829 0.000009651 26 6 0.000001723 -0.000001252 0.000002248 27 6 0.000000261 0.000001711 -0.000005451 28 6 0.000001756 -0.000001277 0.000003769 29 6 -0.000001378 0.000001069 -0.000001303 30 6 0.000001236 0.000002235 -0.000003750 31 6 -0.000006330 -0.000001664 0.000003608 32 1 0.000001016 0.000000710 -0.000001911 33 1 -0.000000249 -0.000001747 -0.000000502 34 1 0.000000763 0.000000213 0.000000098 35 1 -0.000000016 0.000000858 -0.000001254 36 1 0.000000808 0.000001338 -0.000000577 37 1 -0.000000847 0.000001286 -0.000000950 38 1 -0.000002435 0.000001121 -0.000000289 39 1 -0.000000321 0.000000865 0.000000017 40 1 -0.000001549 -0.000001045 -0.000001033 41 1 -0.000000508 0.000001440 -0.000000378 42 1 0.000001482 0.000000067 0.000001368 43 1 0.000000147 -0.000002384 -0.000000925 44 1 0.000000680 -0.000000500 0.000002248 45 1 0.000000175 -0.000000292 -0.000002048 46 1 0.000000956 0.000000980 0.000000564 47 1 -0.000000029 -0.000000372 -0.000000616 48 1 -0.000000707 0.000001526 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009651 RMS 0.000002832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006327 RMS 0.000001336 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= -4.58D-09 DEPred=-3.83D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.40D-03 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00291 0.00344 0.00479 0.00712 Eigenvalues --- 0.00757 0.00968 0.01268 0.01416 0.01492 Eigenvalues --- 0.01779 0.01809 0.01967 0.02045 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02162 0.02170 Eigenvalues --- 0.02172 0.02172 0.02202 0.02204 0.02208 Eigenvalues --- 0.02230 0.02239 0.02261 0.02268 0.02278 Eigenvalues --- 0.02444 0.02465 0.02504 0.02887 0.03011 Eigenvalues --- 0.03870 0.04853 0.04942 0.05445 0.05618 Eigenvalues --- 0.05696 0.05789 0.05924 0.06104 0.06527 Eigenvalues --- 0.06830 0.08160 0.08357 0.09390 0.12752 Eigenvalues --- 0.14632 0.15604 0.15960 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16079 0.16115 0.16370 0.16751 0.17159 Eigenvalues --- 0.17885 0.18842 0.20523 0.21992 0.22233 Eigenvalues --- 0.22662 0.22793 0.23492 0.23980 0.24271 Eigenvalues --- 0.24452 0.24684 0.24864 0.24987 0.25024 Eigenvalues --- 0.25207 0.25541 0.25856 0.26253 0.26831 Eigenvalues --- 0.27104 0.27728 0.28487 0.29311 0.30641 Eigenvalues --- 0.31748 0.33088 0.33152 0.34433 0.34482 Eigenvalues --- 0.34498 0.34595 0.34793 0.35108 0.35171 Eigenvalues --- 0.35395 0.35402 0.35476 0.35501 0.35527 Eigenvalues --- 0.35607 0.35630 0.35761 0.35915 0.36014 Eigenvalues --- 0.36580 0.41514 0.41692 0.42358 0.42705 Eigenvalues --- 0.42880 0.43984 0.44856 0.45415 0.46253 Eigenvalues --- 0.46653 0.46712 0.47370 0.47512 0.47597 Eigenvalues --- 0.48500 0.48668 0.49009 0.50008 0.52518 Eigenvalues --- 0.53118 0.53838 0.56325 0.56788 0.61259 Eigenvalues --- 0.63330 0.66948 1.27647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.54592422D-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: 1.59126 -0.59126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021302 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 3.31031 -0.00000 -0.00002 -0.00001 -0.00003 3.31027 R2 3.23798 0.00000 0.00001 0.00000 0.00001 3.23799 R3 2.55804 -0.00000 -0.00000 -0.00000 -0.00001 2.55803 R4 2.53134 -0.00000 0.00001 -0.00000 0.00000 2.53134 R5 2.65330 0.00000 0.00001 0.00001 0.00002 2.65332 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00001 -0.00000 0.00001 2.55295 R8 2.73796 -0.00000 0.00000 -0.00001 -0.00000 2.73795 R9 2.53820 0.00000 -0.00001 0.00000 -0.00000 2.53819 R10 2.45201 0.00001 0.00000 0.00001 0.00001 2.45202 R11 2.60197 -0.00000 -0.00001 -0.00000 -0.00001 2.60196 R12 2.50199 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00001 -0.00000 -0.00001 2.55683 R15 2.19771 0.00000 -0.00000 0.00000 -0.00000 2.19771 R16 2.95254 0.00000 -0.00001 0.00000 -0.00001 2.95253 R17 2.92367 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90085 0.00000 0.00001 -0.00000 0.00001 2.90085 R19 2.89335 0.00000 0.00001 0.00000 0.00001 2.89336 R20 2.84473 0.00000 0.00000 0.00000 0.00001 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63701 0.00000 0.00001 0.00001 0.00002 2.63703 R25 2.63990 -0.00000 -0.00001 -0.00000 -0.00001 2.63989 R26 2.06139 0.00000 -0.00000 -0.00000 -0.00000 2.06138 R27 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61755 -0.00000 -0.00000 -0.00001 -0.00001 2.61754 R30 2.62950 0.00000 0.00001 0.00000 0.00001 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77843 0.00000 0.00001 0.00000 0.00001 2.77844 R34 2.62167 0.00001 0.00000 0.00001 0.00001 2.62168 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61996 -0.00000 -0.00001 -0.00000 -0.00001 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65067 0.00000 -0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00001 -0.00000 -0.00001 2.61739 R44 2.05066 -0.00000 0.00000 -0.00000 0.00000 2.05066 R45 2.61913 -0.00000 0.00000 -0.00000 -0.00000 2.61913 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65081 0.00000 0.00000 0.00000 0.00001 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70105 -0.00000 0.00000 -0.00000 -0.00000 2.70105 A1 1.56164 0.00000 0.00001 0.00000 0.00001 1.56165 A2 1.87230 -0.00000 -0.00001 -0.00000 -0.00001 1.87229 A3 2.09693 0.00000 -0.00000 0.00000 -0.00000 2.09692 A4 1.90946 0.00000 0.00000 0.00000 0.00001 1.90946 A5 2.27626 -0.00000 0.00000 -0.00001 -0.00001 2.27626 A6 1.95855 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79239 -0.00000 -0.00000 -0.00001 -0.00001 1.79238 A8 1.79066 -0.00000 0.00001 -0.00001 -0.00000 1.79065 A9 1.87331 -0.00000 -0.00001 0.00000 -0.00001 1.87330 A10 1.90508 -0.00000 -0.00001 -0.00001 -0.00002 1.90506 A11 1.93241 0.00000 -0.00000 0.00001 0.00000 1.93241 A12 1.91910 -0.00000 0.00001 -0.00000 0.00001 1.91911 A13 1.90679 0.00000 0.00001 -0.00000 0.00001 1.90679 A14 1.92645 0.00000 -0.00000 0.00000 0.00000 1.92646 A15 1.94024 0.00000 -0.00001 0.00001 0.00000 1.94024 A16 1.97054 0.00000 0.00001 0.00000 0.00001 1.97055 A17 1.85510 -0.00000 0.00001 -0.00001 -0.00000 1.85510 A18 1.91882 -0.00000 0.00001 -0.00000 0.00001 1.91882 A19 1.90266 0.00000 -0.00000 0.00000 -0.00000 1.90266 A20 1.87315 0.00000 -0.00001 0.00000 -0.00001 1.87314 A21 1.94743 -0.00000 0.00001 -0.00001 -0.00001 1.94742 A22 1.89322 0.00000 -0.00000 0.00001 0.00001 1.89323 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00001 1.87762 A24 1.89322 -0.00000 -0.00000 -0.00001 -0.00001 1.89321 A25 1.94429 0.00000 -0.00000 0.00001 0.00001 1.94430 A26 1.90721 -0.00000 0.00000 0.00000 0.00001 1.90721 A27 2.14987 -0.00000 -0.00001 -0.00001 -0.00002 2.14985 A28 2.10450 0.00000 0.00001 0.00001 0.00001 2.10451 A29 2.02879 0.00000 0.00001 0.00000 0.00001 2.02880 A30 1.92202 0.00000 -0.00001 0.00000 -0.00000 1.92202 A31 1.93117 -0.00000 -0.00001 -0.00000 -0.00001 1.93116 A32 1.92077 -0.00000 0.00000 -0.00001 -0.00000 1.92076 A33 1.90040 0.00000 -0.00000 0.00000 0.00000 1.90040 A34 1.89704 0.00000 0.00001 0.00000 0.00001 1.89705 A35 1.89176 0.00000 0.00000 -0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10952 0.00000 -0.00000 0.00001 0.00000 2.10952 A38 2.19183 -0.00000 0.00000 -0.00001 -0.00001 2.19182 A39 2.08298 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04143 0.00000 0.00000 0.00001 0.00001 2.04144 A41 2.15878 -0.00000 -0.00001 -0.00000 -0.00001 2.15877 A42 2.13427 0.00000 -0.00000 0.00000 -0.00000 2.13426 A43 2.05345 0.00000 -0.00001 0.00000 -0.00000 2.05345 A44 2.09543 -0.00000 0.00001 -0.00000 0.00000 2.09544 A45 1.99966 0.00000 -0.00000 0.00000 0.00000 1.99967 A46 2.07522 0.00000 -0.00000 0.00001 0.00000 2.07522 A47 2.20829 -0.00000 0.00000 -0.00001 -0.00001 2.20828 A48 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A49 2.11114 0.00000 -0.00000 0.00001 0.00001 2.11115 A50 2.12281 -0.00000 0.00000 -0.00001 -0.00001 2.12280 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06768 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92849 0.00000 -0.00000 0.00000 -0.00000 1.92849 A55 2.14415 -0.00000 0.00002 -0.00000 0.00002 2.14416 A56 2.21053 -0.00000 -0.00001 -0.00000 -0.00002 2.21051 A57 1.92338 -0.00000 -0.00001 -0.00000 -0.00001 1.92337 A58 2.10712 -0.00000 0.00000 -0.00000 0.00000 2.10712 A59 2.25267 0.00000 0.00000 0.00000 0.00001 2.25268 A60 2.06955 -0.00000 -0.00001 -0.00000 -0.00001 2.06954 A61 2.08603 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00001 0.00000 0.00001 2.12760 A63 2.12694 -0.00000 0.00000 -0.00001 -0.00000 2.12694 A64 2.08383 0.00000 -0.00000 0.00000 0.00000 2.08383 A65 2.07241 0.00000 -0.00000 0.00000 -0.00000 2.07241 A66 2.00375 0.00000 -0.00000 0.00001 0.00001 2.00376 A67 2.12260 -0.00000 0.00000 -0.00001 -0.00001 2.12259 A68 2.15683 -0.00000 0.00000 -0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10040 0.00000 0.00000 0.00000 0.00001 2.10041 A71 2.07291 0.00000 -0.00001 0.00000 -0.00001 2.07290 A72 2.10929 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A73 2.07181 0.00000 0.00000 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-0.00001 3.14027 D116 -0.00015 -0.00000 -0.00001 -0.00000 -0.00001 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00001 0.00000 -0.00000 -3.14101 D119 3.13682 0.00000 0.00002 0.00000 0.00002 3.13684 D120 -0.00322 0.00000 0.00001 0.00000 0.00001 -0.00321 D121 0.00181 0.00000 -0.00001 0.00000 -0.00001 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14094 0.00000 -0.00001 0.00000 -0.00001 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001285 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-2.214189D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.731004 2.573094 2 9 0 -3.567876 -1.090360 1.752947 3 9 0 -7.014439 -1.105310 -1.411600 4 8 0 -0.869936 0.258938 -1.274098 5 7 0 -2.106187 2.040693 0.703332 6 7 0 1.543457 -1.027886 0.242259 7 7 0 -1.797235 2.733977 -0.414256 8 7 0 -3.462045 3.761033 0.708408 9 7 0 8.630712 0.988605 -1.660604 10 6 0 -1.555188 -0.221125 -0.146537 11 6 0 -0.890291 -1.575085 0.260700 12 6 0 -1.417027 0.802517 1.005295 13 6 0 -3.035709 -0.462216 -0.472667 14 6 0 -0.804364 -2.529950 -0.933083 15 6 0 0.472492 -1.397178 0.874950 16 6 0 -3.968319 -0.881727 0.476827 17 6 0 -3.517446 -0.273637 -1.770317 18 6 0 2.644679 -0.978713 1.067327 19 6 0 -5.305835 -1.104445 0.193862 20 6 0 -4.851271 -0.484577 -2.105908 21 6 0 -3.100871 2.665080 1.355104 22 6 0 2.396619 -1.327786 2.372444 23 6 0 -5.725600 -0.896777 -1.112033 24 6 0 3.938072 -0.566797 0.502350 25 6 0 -2.640439 3.753638 -0.366560 26 6 0 5.121874 -0.609014 1.254148 27 6 0 3.997658 -0.116933 -0.824893 28 6 0 6.328454 -0.209869 0.703466 29 6 0 5.199803 0.283899 -1.386254 30 6 0 6.375336 0.241057 -0.624006 31 6 0 7.618643 0.653153 -1.196158 32 1 0 -1.537173 -2.017139 1.025124 33 1 0 -0.355810 1.022587 1.147647 34 1 0 -1.831672 0.413273 1.935177 35 1 0 -0.144132 -2.117193 -1.697055 36 1 0 -1.793361 -2.691092 -1.369708 37 1 0 -0.407432 -3.496605 -0.612045 38 1 0 -1.048294 1.217644 -1.335612 39 1 0 -2.809632 0.040316 -2.529174 40 1 0 -5.992632 -1.428053 0.966708 41 1 0 -5.212852 -0.334970 -3.116941 42 1 0 -3.517803 2.295382 2.281652 43 1 0 3.079477 -1.364863 3.209076 44 1 0 -2.653347 4.514920 -1.134391 45 1 0 5.107754 -0.963949 2.279526 46 1 0 3.082733 -0.086299 -1.405987 47 1 0 7.238720 -0.247398 1.292407 48 1 0 5.235928 0.632056 -2.413163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435107 0.000000 3 F 8.743762 4.679037 0.000000 4 O 4.622079 4.273463 6.295633 0.000000 5 N 5.083489 3.611332 6.201710 2.934825 0.000000 6 N 2.562666 5.330273 8.716584 3.127255 4.790476 7 N 5.942655 4.738934 6.553933 2.779394 1.350962 8 N 7.164168 4.963696 6.387115 4.786861 2.190422 9 N 9.355754 12.836665 15.786616 9.536463 11.044278 10 C 3.867769 2.900780 5.673235 1.404074 2.478245 11 C 2.835565 3.103421 6.365726 2.391580 3.840335 12 C 3.680241 2.961101 6.388444 2.406329 1.448862 13 C 5.016787 2.372999 4.138292 2.419282 2.917453 14 C 3.914993 4.113900 6.389335 2.810424 5.026268 15 C 1.751721 4.146033 7.833750 3.027085 4.300929 16 C 5.226464 1.353649 3.590960 3.737223 3.472662 17 C 6.256514 3.617039 3.612384 2.745756 3.669702 18 C 2.539317 6.251270 9.972947 4.400747 5.640925 19 C 6.530435 2.334834 2.344534 4.867331 4.515440 20 C 7.399121 4.111549 2.355137 4.134700 4.669507 21 C 5.965524 3.805220 6.098074 4.204676 1.343155 22 C 1.713468 6.001278 10.145763 5.146392 5.865820 23 C 7.491601 3.591847 1.339527 4.993938 5.002442 24 C 3.981115 7.627408 11.131518 5.191777 6.585777 25 C 7.083307 5.368125 6.620677 4.021348 2.089085 26 C 4.708450 8.717353 12.435538 6.561033 7.718109 27 C 4.974105 8.051715 11.071919 4.902707 6.651897 28 C 6.082941 9.990696 13.539133 7.479797 8.729730 29 C 6.292518 9.413573 12.293016 6.070827 7.799370 30 C 6.769724 10.309706 13.480322 7.274401 8.771359 31 C 8.195146 11.699370 14.739936 8.498086 10.005281 32 H 2.771119 2.347850 6.063787 3.303355 4.110149 33 H 3.289746 3.892082 7.444128 2.590818 2.073107 34 H 3.411138 2.304023 6.353589 3.353834 2.059440 35 H 4.378474 4.967789 6.950289 2.520254 5.186476 36 H 4.785669 3.932203 5.456749 3.092657 5.175436 37 H 3.819277 4.622943 7.071784 3.841396 5.939499 38 H 5.213701 4.605906 6.402872 0.977094 2.440049 39 H 6.464887 4.493320 4.499092 2.320653 3.865933 40 H 6.931551 2.571313 2.608563 5.840305 5.215939 41 H 8.354781 5.195419 2.597561 4.754967 5.467141 42 H 5.869803 3.427140 6.118111 4.878695 2.132749 43 H 2.448628 6.810503 11.104285 6.191401 6.690865 44 H 8.018411 6.371205 7.119196 4.616650 3.130242 45 H 4.440960 8.692514 12.672488 7.060912 7.972026 46 H 4.900063 7.430855 10.148463 3.969909 5.991511 47 H 6.784571 10.849202 14.532729 8.520189 9.638965 48 H 7.115448 9.890912 12.413422 6.222400 8.099595 6 7 8 9 10 6 N 0.000000 7 N 5.073741 0.000000 8 N 6.943061 2.255397 0.000000 9 N 7.610276 10.646210 12.630651 0.000000 10 C 3.225465 2.977061 4.497180 10.368626 0.000000 11 C 2.494574 4.454899 5.940414 10.045567 1.562413 12 C 3.563294 2.426978 3.608748 10.397052 1.547142 13 C 4.669032 3.428247 4.405966 11.816152 1.535066 14 C 3.024879 5.381812 7.023833 10.096048 2.552070 15 C 1.297552 4.886732 6.489643 8.870036 2.556955 16 C 5.518702 4.310563 4.676021 12.915198 2.578407 17 C 5.498372 3.720722 4.735579 12.214051 2.547524 18 C 1.376897 5.975764 7.738611 6.866188 4.436924 19 C 6.849891 5.235797 5.228499 14.214332 3.868266 20 C 6.833858 4.748464 5.279728 13.569540 3.843527 21 C 6.037069 2.198830 1.322791 12.228455 3.601978 22 C 2.314198 6.469314 7.936563 7.777857 4.815261 23 C 7.395302 5.394564 5.489343 14.489972 4.333709 24 C 2.452433 6.680495 8.575214 5.396158 5.542241 25 C 6.382681 1.324000 1.353014 11.677277 4.126127 26 C 3.742251 7.863410 9.647736 4.833230 6.833413 27 C 2.826968 6.471251 8.546157 4.835889 5.595097 28 C 4.876275 8.714491 10.565129 3.510778 7.929340 29 C 4.212089 7.477044 9.565860 3.513263 6.886352 30 C 5.070275 8.546904 10.532788 2.592313 7.958316 31 C 6.465510 9.674707 11.664817 1.162979 9.274979 32 H 3.328931 4.971172 6.098583 10.937711 2.144477 33 H 2.937921 2.728755 4.164218 9.415148 2.158759 34 H 4.041584 3.302527 3.920532 11.078002 2.193727 35 H 2.792040 5.283197 7.165776 9.308340 2.826704 36 H 4.061902 5.508564 6.980902 11.058304 2.766515 37 H 3.260426 6.386769 7.984207 10.144192 3.501829 38 H 3.774818 1.925896 4.058699 9.687169 1.934139 39 H 5.269846 3.571223 4.975070 11.512391 2.705354 40 H 7.581398 6.068847 5.779031 15.052747 4.731480 41 H 7.577075 5.328169 5.871616 13.982741 4.713254 42 H 6.389021 3.228101 2.150892 12.838826 4.010084 43 H 3.357814 7.328802 8.678690 7.750407 5.835100 44 H 7.087385 2.103160 2.149011 11.833926 4.961042 45 H 4.105941 8.283114 9.911373 5.634566 7.129681 46 H 2.443905 5.722899 7.880784 5.656882 4.807775 47 H 5.843628 9.666942 11.441806 3.490791 8.910895 48 H 4.841592 7.607830 9.756507 3.495430 7.210045 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525692 2.530623 0.000000 14 C 1.531100 3.903588 3.076752 0.000000 15 C 1.505368 2.902745 3.872686 2.486467 0.000000 16 C 3.162549 3.102427 1.395454 3.836026 4.488318 17 C 3.566614 3.643335 1.396972 3.626668 4.917254 18 C 3.674551 4.435548 5.908059 4.278303 2.220477 19 C 4.441058 4.406558 2.451569 4.854411 5.825688 20 C 4.741244 4.809389 2.442180 4.683644 6.169344 21 C 4.905444 2.535121 3.622840 6.123567 5.431520 22 C 3.914639 4.577246 6.193065 4.755839 2.439174 23 C 5.071953 5.092591 2.798777 5.188241 6.528005 24 C 4.938434 5.550230 7.042386 5.329647 3.583100 25 C 5.643736 3.476757 4.235672 6.570814 6.145127 26 C 6.169794 6.694144 8.339640 6.602596 4.730935 27 C 5.215052 5.789109 7.050640 5.375293 4.117680 28 C 7.360037 7.817192 9.441107 7.677120 5.977575 29 C 6.577045 7.054849 8.319554 6.646287 5.503320 30 C 7.541248 7.980650 9.438499 7.702085 6.306683 31 C 8.915685 9.301185 10.736978 9.008241 7.717566 32 H 1.094629 2.822284 2.628074 2.152803 2.108473 33 H 2.796470 1.093104 3.465821 4.141395 2.572102 34 H 2.764713 1.090010 2.830882 4.236134 3.116245 35 H 2.164125 4.177040 3.549548 1.090838 2.741141 36 H 2.172380 4.241176 2.704810 1.093034 3.441917 37 H 2.164965 4.702926 4.016812 1.093180 2.719009 38 H 3.220638 2.405855 2.741609 3.777034 3.746554 39 H 3.751904 3.874632 2.129054 3.629720 4.942346 40 H 5.153052 5.090490 3.427541 5.633960 6.465849 41 H 5.624133 5.717954 3.427584 5.387201 7.027561 42 H 5.095937 2.875933 3.927217 6.401648 5.615716 43 H 4.949361 5.456440 7.194824 5.796476 3.499365 44 H 6.491749 4.459673 5.035470 7.286251 6.982924 45 H 6.358120 6.878723 8.610591 6.908426 4.862733 46 H 4.558427 5.181902 6.200624 4.615690 3.706000 47 H 8.301084 8.723915 10.427153 8.651824 6.875907 48 H 7.039287 7.481758 8.566383 6.976678 6.133497 16 17 18 19 20 16 C 0.000000 17 C 2.371227 0.000000 18 C 6.640019 6.820642 0.000000 19 C 1.385142 2.783267 7.999339 0.000000 20 C 2.758233 1.391476 8.154928 2.424831 0.000000 21 C 3.755486 4.310203 6.809655 4.518812 4.996283 22 C 6.656183 7.297251 1.373578 8.007740 8.561457 23 C 2.369122 2.386962 8.649735 1.387332 1.386415 24 C 7.912702 7.799725 1.470285 9.264666 9.168550 25 C 4.895015 4.354149 7.237656 5.569504 5.086804 26 C 9.127443 9.159570 2.511588 10.493177 10.524689 27 C 8.107785 7.575960 2.480668 9.411058 8.948726 28 C 10.321158 10.152114 3.780703 11.679753 11.530581 29 C 9.427843 8.743500 3.760706 10.714135 10.106064 30 C 10.462490 9.972266 4.273903 11.786816 11.347215 31 C 11.807305 11.189329 5.703216 13.117295 12.554713 32 H 2.738661 3.843927 4.309060 3.965706 4.809922 33 H 4.138434 4.493401 3.607574 5.471446 5.750333 34 H 2.892935 4.128482 4.767442 4.171985 5.123912 35 H 4.569086 3.844908 4.088449 5.589669 4.998975 36 H 3.378452 2.996172 5.344866 4.159287 3.842071 37 H 4.550071 4.626154 4.298308 5.510559 5.572400 38 H 4.027262 2.917122 4.923023 5.085080 4.237162 39 H 3.350934 1.084173 6.612319 3.867354 2.150106 40 H 2.153206 3.866591 8.649577 1.083376 3.410838 41 H 3.842261 2.166001 8.925430 3.400316 1.084118 42 H 3.681628 4.797740 7.083112 4.372042 5.362554 43 H 7.574301 8.336937 2.219290 8.914751 9.587529 44 H 5.783509 4.907275 7.943341 6.354307 5.547043 45 H 9.253734 9.553629 2.745246 10.621325 10.892382 46 H 7.341324 6.612882 2.665629 8.600245 7.974769 47 H 11.254567 11.183741 4.657327 12.621695 12.560759 48 H 9.765334 8.823553 4.628494 10.997307 10.153465 21 22 23 24 25 21 C 0.000000 22 C 6.870252 0.000000 23 C 5.065846 8.848604 0.000000 24 C 7.792236 2.540164 9.803146 0.000000 25 C 2.088321 7.661264 5.630303 7.918204 0.000000 26 C 8.851182 3.032199 11.106274 1.402986 9.050576 27 C 7.929760 3.775243 9.758707 1.402677 7.697773 28 C 9.879380 4.415264 12.209345 2.425237 9.863842 29 C 9.060147 4.958143 10.992435 2.425381 8.634133 30 C 9.979543 5.222085 12.164107 2.803848 9.679293 31 C 11.201107 6.627864 13.434218 4.233180 10.749419 32 H 4.947445 4.214878 4.833796 5.688153 6.037868 33 H 3.205649 3.821027 6.133903 4.623848 3.869236 34 H 2.649148 4.593575 5.115115 6.025236 4.136439 35 H 6.397509 4.862037 5.743210 4.889325 6.516780 36 H 6.150021 5.780851 4.329950 6.392695 6.577111 37 H 7.006472 4.633967 5.940708 5.358083 7.590296 38 H 3.680774 5.665361 5.137894 5.605905 3.147261 39 H 4.697002 7.280290 3.374804 7.422279 4.300499 40 H 5.026615 8.506802 2.162111 9.978790 6.313851 41 H 5.784458 9.435204 2.144340 9.843394 5.558653 42 H 1.081202 6.936568 5.155710 8.182178 3.147904 43 H 7.607520 1.080566 9.819393 2.949654 8.467683 44 H 3.133652 8.481584 6.222998 8.482310 1.081334 45 H 9.022523 2.737017 11.352037 2.164310 9.449438 46 H 7.309629 4.035912 8.850425 2.145747 6.969951 47 H 10.742141 5.077367 13.201387 3.408883 10.786947 48 H 9.372046 5.899550 11.143849 3.409090 8.716078 26 27 28 29 30 26 C 0.000000 27 C 2.414211 0.000000 28 C 1.385064 2.788751 0.000000 29 C 2.788384 1.385982 2.425817 0.000000 30 C 2.412726 2.412855 1.402752 1.401690 0.000000 31 C 3.718995 3.720538 2.453155 2.454236 1.429333 32 H 6.810152 6.137402 8.076990 7.516406 8.392072 33 H 5.716510 4.913461 6.811434 6.150703 7.004132 34 H 7.061208 6.471490 8.276054 7.777549 8.598491 35 H 6.222140 4.681467 7.162036 5.866812 7.015429 36 H 7.683759 6.360741 8.741762 7.599684 8.710981 37 H 6.511074 5.556285 7.609557 6.806812 7.744431 38 H 6.936462 5.244384 7.785374 6.317686 7.521329 39 H 8.811580 7.019152 9.696246 8.094236 9.382623 40 H 11.148349 10.234000 12.383958 11.564506 12.581054 41 H 11.224441 9.493920 12.157833 10.573631 11.867293 42 H 9.172529 8.482454 10.281815 9.669345 10.513672 43 H 2.926506 4.321260 4.262387 5.322711 5.304166 44 H 9.613214 8.110840 10.313783 8.923953 10.002176 45 H 1.085163 3.403993 2.131363 3.873440 3.389587 46 H 3.392292 1.084295 3.872953 2.149283 3.399984 47 H 2.147852 3.873559 1.084824 3.408032 2.157929 48 H 3.873297 2.148697 3.408200 1.084924 2.156900 31 32 33 34 35 31 C 0.000000 32 H 9.792524 0.000000 33 H 8.319965 3.263520 0.000000 34 H 9.958476 2.611863 1.780347 0.000000 35 H 8.257506 3.059548 4.242093 4.737526 0.000000 36 H 9.989991 2.501013 4.711161 4.534403 1.776647 37 H 9.054257 2.479003 4.849977 4.878928 1.774641 38 H 8.686421 4.034340 2.585373 3.458142 3.474088 39 H 10.530975 4.299455 4.528257 4.585404 3.528762 40 H 13.938300 4.494613 6.149157 4.652097 6.463397 41 H 13.012036 5.787661 6.604584 6.125042 5.557366 42 H 11.781872 4.909134 3.592238 2.550572 6.832465 43 H 6.639466 5.148646 4.663754 5.376241 5.918426 44 H 10.974100 6.969731 4.762643 5.188536 7.113205 45 H 4.582572 6.843813 5.922668 7.083145 6.687710 46 H 4.600576 5.566146 4.424280 5.963583 3.823861 47 H 2.673628 8.956546 7.701344 9.117107 8.181657 48 H 2.675608 8.044560 6.640739 8.301017 6.084096 36 37 38 39 40 36 H 0.000000 37 H 1.773050 0.000000 38 H 3.979259 4.812317 0.000000 39 H 3.136520 4.685697 2.431667 0.000000 40 H 4.968700 6.161641 6.061919 4.950634 0.000000 41 H 4.505225 6.273954 4.788245 2.502354 4.298729 42 H 6.416467 7.182966 4.510497 5.360119 4.660239 43 H 6.816795 5.594981 6.660482 8.341681 9.345339 44 H 7.260961 8.336757 3.672699 4.689555 7.133328 45 H 7.995331 6.722559 7.464951 9.317572 11.187378 46 H 5.528342 4.943864 4.332506 5.999796 9.475877 47 H 9.728154 8.523375 8.816316 10.754378 13.287915 48 H 7.844936 7.220621 6.402771 8.068125 11.905802 41 42 43 44 45 41 H 0.000000 42 H 6.239932 0.000000 43 H 10.480548 7.601422 0.000000 44 H 5.831210 4.164490 9.289932 0.000000 45 H 11.663292 9.220817 2.266870 10.094926 0.000000 46 H 8.473839 7.927052 4.788898 7.358505 4.295810 47 H 13.209529 11.097167 4.713985 11.243754 2.455375 48 H 10.517007 10.071531 6.344094 8.885525 4.958325 46 47 48 46 H 0.000000 47 H 4.957772 0.000000 48 H 2.483280 4.303006 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740741 0.0626786 0.0596327 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5698209199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 0.000000 0.000003 Rot= 1.000000 -0.000006 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3135 1897. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 5 cycles NFock= 5 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 0.000002778 -0.000004484 0.000001176 2 9 0.000000171 -0.000001019 -0.000001023 3 9 0.000003225 0.000000700 0.000000884 4 8 0.000001064 0.000001944 0.000000974 5 7 0.000004243 -0.000005350 -0.000002856 6 7 0.000002179 -0.000001192 -0.000005692 7 7 0.000003519 0.000003346 0.000008020 8 7 -0.000000525 0.000003818 0.000004883 9 7 0.000003419 0.000002638 -0.000001643 10 6 -0.000002037 0.000001727 -0.000002739 11 6 -0.000000763 -0.000002768 -0.000000426 12 6 -0.000002518 -0.000000803 0.000004629 13 6 0.000002032 0.000000349 0.000003110 14 6 0.000001069 0.000001126 -0.000000730 15 6 -0.000002262 0.000002204 0.000000940 16 6 -0.000002491 -0.000000191 -0.000001172 17 6 -0.000000957 0.000000030 -0.000000771 18 6 -0.000000472 -0.000002297 -0.000000928 19 6 0.000005009 -0.000000606 0.000003465 20 6 0.000002384 0.000001737 0.000000053 21 6 -0.000002372 0.000000444 0.000002338 22 6 -0.000001046 0.000001555 -0.000000921 23 6 -0.000006172 -0.000000224 -0.000002836 24 6 -0.000000521 0.000000371 0.000000237 25 6 -0.000005468 -0.000003289 -0.000002580 26 6 -0.000000720 -0.000001929 0.000002087 27 6 0.000000777 0.000001010 -0.000001865 28 6 0.000004187 0.000000287 0.000000619 29 6 -0.000001739 0.000001719 -0.000002806 30 6 0.000000592 0.000001060 -0.000000556 31 6 -0.000005857 -0.000001476 0.000002862 32 1 -0.000000605 0.000000247 -0.000001907 33 1 -0.000000139 -0.000001630 -0.000000098 34 1 0.000001360 -0.000000165 0.000000021 35 1 0.000000292 0.000000586 -0.000001716 36 1 0.000000756 0.000000805 -0.000000688 37 1 0.000000038 0.000000871 -0.000001354 38 1 -0.000001755 -0.000001007 -0.000000161 39 1 -0.000000707 0.000001259 -0.000000213 40 1 -0.000001099 -0.000000786 -0.000000938 41 1 -0.000000431 0.000001397 -0.000000104 42 1 0.000001834 -0.000002133 0.000000791 43 1 -0.000000524 -0.000001655 -0.000000480 44 1 0.000000383 0.000000267 0.000002587 45 1 0.000000290 -0.000000300 -0.000002318 46 1 0.000000162 0.000000801 0.000000298 47 1 -0.000000397 -0.000000350 -0.000000971 48 1 -0.000000185 0.000001355 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008020 RMS 0.000002186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004155 RMS 0.000001048 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= -1.76D-09 DEPred=-2.21D-09 R= 7.97D-01 Trust test= 7.97D-01 RLast= 9.55D-04 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00292 0.00339 0.00494 0.00607 Eigenvalues --- 0.00759 0.00970 0.01289 0.01315 0.01494 Eigenvalues --- 0.01788 0.01805 0.01951 0.02045 0.02062 Eigenvalues --- 0.02081 0.02125 0.02132 0.02162 0.02171 Eigenvalues --- 0.02172 0.02177 0.02202 0.02206 0.02215 Eigenvalues --- 0.02230 0.02239 0.02262 0.02269 0.02279 Eigenvalues --- 0.02441 0.02478 0.02508 0.02884 0.03865 Eigenvalues --- 0.04361 0.04873 0.04996 0.05503 0.05617 Eigenvalues --- 0.05695 0.05830 0.05983 0.06288 0.06532 Eigenvalues --- 0.06835 0.08192 0.08357 0.09395 0.12657 Eigenvalues --- 0.14685 0.15713 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16075 0.16126 0.16389 0.16796 0.17298 Eigenvalues --- 0.17865 0.18851 0.20909 0.21999 0.22283 Eigenvalues --- 0.22679 0.23025 0.23468 0.24015 0.24247 Eigenvalues --- 0.24421 0.24683 0.24814 0.24988 0.25016 Eigenvalues --- 0.25212 0.25488 0.25838 0.26513 0.26873 Eigenvalues --- 0.27288 0.27718 0.28606 0.29363 0.31204 Eigenvalues --- 0.31709 0.33098 0.33286 0.34431 0.34485 Eigenvalues --- 0.34518 0.34547 0.34791 0.35110 0.35198 Eigenvalues --- 0.35394 0.35402 0.35477 0.35502 0.35532 Eigenvalues --- 0.35613 0.35694 0.35788 0.35930 0.36104 Eigenvalues --- 0.36619 0.41450 0.41612 0.42332 0.42802 Eigenvalues --- 0.43103 0.44233 0.44956 0.45471 0.46276 Eigenvalues --- 0.46638 0.46789 0.47354 0.47509 0.47572 Eigenvalues --- 0.48287 0.48617 0.48916 0.49541 0.52474 Eigenvalues --- 0.53131 0.53908 0.56385 0.57341 0.61241 Eigenvalues --- 0.63406 0.65866 1.27542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.07188575D-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: 1.08410 -0.08410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31027 0.00000 -0.00000 -0.00000 -0.00001 3.31026 R2 3.23799 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55802 R4 2.53134 -0.00000 0.00000 -0.00000 -0.00000 2.53134 R5 2.65332 -0.00000 0.00000 0.00000 0.00001 2.65332 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55295 -0.00000 0.00000 -0.00000 -0.00000 2.55295 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53819 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00001 0.00001 2.45202 R11 2.60196 0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 -0.00000 0.00000 -0.00000 2.55683 R15 2.19771 0.00000 -0.00000 0.00000 0.00000 2.19771 R16 2.95253 0.00000 -0.00000 0.00000 0.00000 2.95253 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90085 -0.00000 0.00000 -0.00000 -0.00000 2.90085 R19 2.89336 -0.00000 0.00000 -0.00000 0.00000 2.89336 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84474 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63703 -0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63989 0.00000 -0.00000 -0.00000 -0.00000 2.63989 R26 2.06138 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61754 -0.00000 -0.00000 -0.00000 -0.00001 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000567 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.105875D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743397 -1.730965 2.573070 2 9 0 -3.567859 -1.090258 1.752962 3 9 0 -7.014433 -1.105325 -1.411571 4 8 0 -0.869944 0.258996 -1.274118 5 7 0 -2.106216 2.040699 0.703367 6 7 0 1.543479 -1.027888 0.242229 7 7 0 -1.797350 2.734002 -0.414232 8 7 0 -3.462195 3.760951 0.708487 9 7 0 8.630787 0.988481 -1.660567 10 6 0 -1.555183 -0.221087 -0.146555 11 6 0 -0.890276 -1.575048 0.260659 12 6 0 -1.417006 0.802543 1.005289 13 6 0 -3.035705 -0.462183 -0.472673 14 6 0 -0.804318 -2.529892 -0.933139 15 6 0 0.472501 -1.397140 0.874928 16 6 0 -3.968312 -0.881665 0.476840 17 6 0 -3.517446 -0.273650 -1.770328 18 6 0 2.644689 -0.978699 1.067311 19 6 0 -5.305824 -1.104397 0.193886 20 6 0 -4.851272 -0.484603 -2.105909 21 6 0 -3.100910 2.665031 1.355180 22 6 0 2.396612 -1.327727 2.372437 23 6 0 -5.725596 -0.896773 -1.112018 24 6 0 3.938095 -0.566807 0.502344 25 6 0 -2.640656 3.753581 -0.366532 26 6 0 5.121882 -0.609010 1.254170 27 6 0 3.997710 -0.116988 -0.824915 28 6 0 6.328476 -0.209894 0.703499 29 6 0 5.199868 0.283815 -1.386265 30 6 0 6.375385 0.240988 -0.623989 31 6 0 7.618706 0.653052 -1.196128 32 1 0 -1.537163 -2.017120 1.025068 33 1 0 -0.355789 1.022638 1.147591 34 1 0 -1.831597 0.413283 1.935187 35 1 0 -0.144063 -2.117127 -1.697087 36 1 0 -1.793303 -2.691024 -1.369791 37 1 0 -0.407398 -3.496552 -0.612101 38 1 0 -1.048386 1.217684 -1.335665 39 1 0 -2.809637 0.040276 -2.529201 40 1 0 -5.992625 -1.427983 0.966738 41 1 0 -5.212855 -0.335033 -3.116947 42 1 0 -3.517763 2.295321 2.281756 43 1 0 3.079458 -1.364787 3.209079 44 1 0 -2.653648 4.514851 -1.134375 45 1 0 5.107736 -0.963909 2.279558 46 1 0 3.082798 -0.086366 -1.406027 47 1 0 7.238730 -0.247410 1.292458 48 1 0 5.236016 0.631937 -2.413186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435089 0.000000 3 F 8.743725 4.679035 0.000000 4 O 4.622085 4.273459 6.295635 0.000000 5 N 5.083457 3.611225 6.201695 2.934840 0.000000 6 N 2.562668 5.330289 8.716588 3.127297 4.790527 7 N 5.942668 4.738819 6.553860 2.779414 1.350961 8 N 7.164134 4.963499 6.386993 4.786876 2.190427 9 N 9.355746 12.836678 15.786669 9.536528 11.044392 10 C 3.867759 2.900774 5.673231 1.404077 2.478242 11 C 2.835567 3.103457 6.365713 2.391584 3.840330 12 C 3.680210 2.961061 6.388455 2.406330 1.448861 13 C 5.016769 2.372998 4.138290 2.419284 2.917437 14 C 3.914998 4.113982 6.389352 2.810421 5.026270 15 C 1.751717 4.146038 7.833735 3.027101 4.300925 16 C 5.226442 1.353647 3.590957 3.737225 3.472597 17 C 6.256489 3.617039 3.612383 2.745761 3.669734 18 C 2.539316 6.251265 9.972940 4.400775 5.640951 19 C 6.530405 2.334832 2.344533 4.867331 4.515384 20 C 7.399093 4.111551 2.355137 4.134705 4.669530 21 C 5.965462 3.805058 6.098046 4.204691 1.343155 22 C 1.713468 6.001254 10.145735 5.146401 5.865795 23 C 7.491570 3.591849 1.339525 4.993940 5.002426 24 C 3.981113 7.627411 11.131529 5.191821 6.585833 25 C 7.083313 5.367936 6.620499 4.021351 2.089084 26 C 4.708440 8.717339 12.435539 6.561070 7.718144 27 C 4.974110 8.051742 11.071959 4.902775 6.652006 28 C 6.082932 9.990689 13.539149 7.479845 8.729789 29 C 6.292520 9.413601 12.293068 6.070899 7.799492 30 C 6.769717 10.309715 13.480359 7.274461 8.771454 31 C 8.195136 11.699380 14.739982 8.498149 10.005387 32 H 2.771128 2.347899 6.063750 3.303353 4.110135 33 H 3.289761 3.892069 7.444131 2.590788 2.073109 34 H 3.411054 2.304007 6.353641 3.353837 2.059437 35 H 4.378464 4.967865 6.950341 2.520270 5.186496 36 H 4.785678 3.932313 5.456774 3.092631 5.175433 37 H 3.819285 4.623017 7.071777 3.841400 5.939494 38 H 5.213753 4.605862 6.402801 0.977094 2.440084 39 H 6.464868 4.493321 4.499090 2.320664 3.866004 40 H 6.931529 2.571322 2.608554 5.840308 5.215869 41 H 8.354751 5.195420 2.597564 4.754973 5.467185 42 H 5.869696 3.426993 6.118150 4.878710 2.132747 43 H 2.448626 6.810467 11.104249 6.191405 6.690825 44 H 8.018433 6.371008 7.118965 4.616647 3.130240 45 H 4.440944 8.692481 12.672467 7.060933 7.972024 46 H 4.900072 7.430898 10.148516 3.969992 5.991646 47 H 6.784560 10.849186 14.532738 8.520232 9.639009 48 H 7.115453 9.890954 12.413493 6.222484 8.099746 6 7 8 9 10 6 N 0.000000 7 N 5.073844 0.000000 8 N 6.943136 2.255400 0.000000 9 N 7.610277 10.646419 12.630883 0.000000 10 C 3.225490 2.977054 4.497156 10.368668 0.000000 11 C 2.494571 4.454905 5.940388 10.045567 1.562413 12 C 3.563315 2.426981 3.608748 10.397091 1.547145 13 C 4.669050 3.428197 4.405893 11.816198 1.535065 14 C 3.024840 5.381817 7.023813 10.096004 2.552076 15 C 1.297555 4.886767 6.489641 8.870037 2.556957 16 C 5.518719 4.310468 4.675863 12.915233 2.578405 17 C 5.498383 3.720712 4.735566 12.214114 2.547524 18 C 1.376896 5.975854 7.738673 6.866184 4.436933 19 C 6.849901 5.235696 5.228326 14.214368 3.868261 20 C 6.833867 4.748434 5.279686 13.569606 3.843528 21 C 6.037106 2.198829 1.322792 12.228584 3.601966 22 C 2.314201 6.469350 7.936560 7.777845 4.815252 23 C 7.395311 5.394492 5.489227 14.490024 4.333706 24 C 2.452436 6.680627 8.575329 5.396152 5.542265 25 C 6.382790 1.324002 1.353014 11.677573 4.126091 26 C 3.742252 7.863527 9.647834 4.833226 6.833426 27 C 2.826975 6.471439 8.546339 4.835884 5.595144 28 C 4.876278 8.714637 10.565267 3.510775 7.929364 29 C 4.212095 7.477254 9.566075 3.513260 6.886402 30 C 5.070276 8.547088 10.532977 2.592311 7.958352 31 C 6.465510 9.674907 11.665031 1.162980 9.275018 32 H 3.328929 4.971162 6.098531 10.937709 2.144472 33 H 2.937950 2.728765 4.164244 9.415172 2.158753 34 H 4.041561 3.302527 3.920526 11.077986 2.193736 35 H 2.791987 5.283231 7.165792 9.308283 2.826726 36 H 4.061865 5.508541 6.980861 11.058253 2.766513 37 H 3.260384 6.386777 7.984177 10.144141 3.501830 38 H 3.774931 1.925930 4.058724 9.687336 1.934138 39 H 5.269859 3.571271 4.975126 11.512467 2.705359 40 H 7.581415 6.068734 5.778824 15.052780 4.731480 41 H 7.577081 5.328163 5.871613 13.982817 4.713256 42 H 6.389018 3.228098 2.150892 12.838887 4.010078 43 H 3.357816 7.328827 8.678673 7.750392 5.835086 44 H 7.087514 2.103157 2.149012 11.834299 4.961000 45 H 4.105939 8.283192 9.911422 5.634562 7.129678 46 H 2.443913 5.723109 7.880986 5.656878 4.807836 47 H 5.843630 9.667076 11.441931 3.490788 8.910913 48 H 4.841599 7.608070 9.756764 3.495429 7.210108 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525690 2.530630 0.000000 14 C 1.531100 3.903590 3.076774 0.000000 15 C 1.505369 2.902730 3.872684 2.486462 0.000000 16 C 3.162566 3.102415 1.395456 3.836086 4.488319 17 C 3.566591 3.643363 1.396971 3.626648 4.917243 18 C 3.674547 4.435543 5.908063 4.278276 2.220474 19 C 4.441063 4.406552 2.451567 4.854460 5.825681 20 C 4.741224 4.809415 2.442180 4.683634 6.169332 21 C 4.905421 2.535116 3.622812 6.123558 5.431495 22 C 3.914639 4.577208 6.193051 4.755836 2.439171 23 C 5.071945 5.092603 2.798776 5.188261 6.527995 24 C 4.938433 5.550242 7.042406 5.329614 3.583101 25 C 5.643712 3.476756 4.235563 6.570785 6.145152 26 C 6.169792 6.694138 8.339650 6.602571 4.730932 27 C 5.215056 5.789157 7.050685 5.375248 4.117688 28 C 7.360036 7.817199 9.441129 7.677091 5.977574 29 C 6.577050 7.054902 8.319605 6.646241 5.503327 30 C 7.541247 7.980680 9.438536 7.702044 6.306684 31 C 8.915684 9.301220 10.737020 9.008197 7.717565 32 H 1.094629 2.822292 2.628058 2.152805 2.108474 33 H 2.796479 1.093103 3.465819 4.141387 2.572107 34 H 2.764704 1.090009 2.830920 4.236139 3.116191 35 H 2.164128 4.177044 3.549594 1.090838 2.741130 36 H 2.172378 4.241181 2.704832 1.093033 3.441913 37 H 2.164961 4.702922 4.016818 1.093180 2.719008 38 H 3.220652 2.405886 2.741559 3.777025 3.746614 39 H 3.751871 3.874673 2.129055 3.629667 4.942336 40 H 5.153071 5.090483 3.427543 5.634028 6.465851 41 H 5.624105 5.717988 3.427585 5.387173 7.027546 42 H 5.095908 2.875923 3.927224 6.401642 5.615661 43 H 4.949361 5.456391 7.194804 5.796477 3.499362 44 H 6.491723 4.459671 5.035343 7.286214 6.982960 45 H 6.358112 6.878691 8.610583 6.908409 4.862724 46 H 4.558435 5.181973 6.200682 4.615637 3.706013 47 H 8.301082 8.723912 10.427168 8.651799 6.875906 48 H 7.039295 7.481831 8.566449 6.976628 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371230 0.000000 18 C 6.640019 6.820645 0.000000 19 C 1.385139 2.783267 7.999333 0.000000 20 C 2.758236 1.391476 8.154930 2.424833 0.000000 21 C 3.755386 4.310238 6.809666 4.518721 4.996308 22 C 6.656164 7.297236 1.373578 8.007714 8.561440 23 C 2.369123 2.386961 8.649731 1.387336 1.386414 24 C 7.912715 7.799748 1.470286 9.264674 9.168571 25 C 4.894840 4.354078 7.237765 5.569304 5.086694 26 C 9.127442 9.159587 2.511587 10.493172 10.524704 27 C 8.107824 7.576009 2.480672 9.411094 8.948774 28 C 10.321168 10.152146 3.780702 11.679760 11.530611 29 C 9.427886 8.743560 3.760708 10.714177 10.106125 30 C 10.462516 9.972314 4.273901 11.786841 11.347263 31 C 11.807335 11.189386 5.703211 13.117326 12.554772 32 H 2.738667 3.843885 4.309059 3.965695 4.809879 33 H 4.138430 4.493406 3.607584 5.471443 5.750340 34 H 2.892960 4.128536 4.767385 4.172019 5.123972 35 H 4.569158 3.844929 4.088405 5.589738 4.999008 36 H 3.378534 2.996130 5.344838 4.159360 3.842048 37 H 4.550113 4.626119 4.298284 5.510589 5.572370 38 H 4.027209 2.917065 4.923128 5.085014 4.237098 39 H 3.350938 1.084173 6.612328 3.867354 2.150104 40 H 2.153208 3.866591 8.649576 1.083376 3.410837 41 H 3.842265 2.166002 8.925431 3.400320 1.084118 42 H 3.681570 4.797812 7.083072 4.372007 5.362632 43 H 7.574272 8.336919 2.219292 8.914715 9.587507 44 H 5.783315 4.907171 7.943480 6.354074 5.546888 45 H 9.253714 9.553628 2.745244 10.621300 10.892378 46 H 7.341378 6.612942 2.665633 8.600296 7.974828 47 H 11.254569 11.183768 4.657327 12.621693 12.560784 48 H 9.765393 8.823630 4.628497 10.997367 10.153544 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065815 8.848582 0.000000 24 C 7.792284 2.540161 9.803161 0.000000 25 C 2.088317 7.661312 5.630133 7.918375 0.000000 26 C 8.851206 3.032190 11.106278 1.402987 9.050738 27 C 7.929871 3.775244 9.758748 1.402679 7.698008 28 C 9.879433 4.415254 12.209364 2.425237 9.864047 29 C 9.060278 4.958141 10.992487 2.425382 8.634405 30 C 9.979643 5.222076 12.164144 2.803844 9.679545 31 C 11.201223 6.627851 13.434263 4.233174 10.749698 32 H 4.947406 4.214884 4.833765 5.688154 6.037818 33 H 3.205657 3.821017 6.133906 4.623864 3.869268 34 H 2.649138 4.593479 5.115167 6.025193 4.136433 35 H 6.397524 4.862017 5.743263 4.889275 6.516791 36 H 6.150011 5.780851 4.329978 6.392661 6.577041 37 H 7.006447 4.633977 5.940706 5.358050 7.590268 38 H 3.680804 5.665434 5.137824 5.606039 3.147271 39 H 4.697084 7.280282 3.374801 7.422311 4.300503 40 H 5.026496 8.506781 2.162109 9.978802 6.313629 41 H 5.784515 9.435188 2.144340 9.843418 5.558575 42 H 1.081201 6.936464 5.155743 8.182170 3.147899 43 H 7.607452 1.080566 9.819363 2.949652 8.467726 44 H 3.133649 8.481660 6.222783 8.482521 1.081334 45 H 9.022503 2.737004 11.352021 2.164311 9.449555 46 H 7.309767 4.035916 8.850480 2.145748 6.970198 47 H 10.742179 5.077357 13.201399 3.408884 10.787143 48 H 9.372214 5.899550 11.143919 3.409091 8.716388 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385064 2.788755 0.000000 29 C 2.788389 1.385981 2.425823 0.000000 30 C 2.412726 2.412852 1.402754 1.401691 0.000000 31 C 3.718990 3.720534 2.453151 2.454233 1.429331 32 H 6.810150 6.137406 8.076989 7.516410 8.392071 33 H 5.716512 4.913500 6.811443 6.150741 7.004154 34 H 7.061142 6.471489 8.276001 7.777552 8.598466 35 H 6.222099 4.681402 7.161991 5.866749 7.015373 36 H 7.683732 6.360691 8.741730 7.599631 8.710935 37 H 6.511052 5.556233 7.609529 6.806758 7.744385 38 H 6.936588 5.244549 7.785516 6.317860 7.521488 39 H 8.811609 7.019209 9.696290 8.094306 9.382683 40 H 11.148345 10.234037 12.383964 11.564549 12.581079 41 H 11.224460 9.493970 12.157870 10.573696 11.867348 42 H 9.172488 8.482510 10.281801 9.669418 10.513707 43 H 2.926494 4.321261 4.262374 5.322708 5.304155 44 H 9.613425 8.111119 10.314046 8.924283 10.002491 45 H 1.085162 3.403996 2.131363 3.873444 3.389586 46 H 3.392295 1.084294 3.872956 2.149282 3.399982 47 H 2.147852 3.873563 1.084824 3.408037 2.157931 48 H 3.873302 2.148696 3.408206 1.084924 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792521 0.000000 33 H 8.319987 3.263554 0.000000 34 H 9.958456 2.611871 1.780346 0.000000 35 H 8.257447 3.059551 4.242069 4.737527 0.000000 36 H 9.989941 2.501020 4.711151 4.534431 1.776647 37 H 9.054206 2.478993 4.849975 4.878916 1.774642 38 H 8.686585 4.034343 2.585400 3.458172 3.474103 39 H 10.531045 4.299406 4.528267 4.585462 3.528751 40 H 13.938329 4.494622 6.149160 4.652130 6.463479 41 H 13.012103 5.787609 6.604593 6.125108 5.557384 42 H 11.781922 4.909093 3.592233 2.550556 6.832477 43 H 6.639450 5.148653 4.663737 5.376131 5.918409 44 H 10.974450 6.969675 4.762675 5.188529 7.113212 45 H 4.582568 6.843807 5.922654 7.083050 6.687677 46 H 4.600572 5.566154 4.424334 5.963609 3.823786 47 H 2.673626 8.956544 7.701346 9.117042 8.181618 48 H 2.675609 8.044566 6.640788 8.301043 6.084029 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979204 4.812320 0.000000 39 H 3.136426 4.685635 2.431630 0.000000 40 H 4.968797 6.161693 6.061857 4.950635 0.000000 41 H 4.505173 6.273904 4.788184 2.502351 4.298728 42 H 6.416479 7.182936 4.510528 5.360222 4.660172 43 H 6.816799 5.594998 6.660551 8.341672 9.345307 44 H 7.260871 8.336724 3.672696 4.689530 7.133072 45 H 7.995313 6.722551 7.465054 9.317583 11.187354 46 H 5.528283 4.943799 4.332687 5.999862 9.475930 47 H 9.728127 8.523353 8.816452 10.754419 13.287912 48 H 7.844876 7.220558 6.402957 8.068212 11.905861 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480527 7.601292 0.000000 44 H 5.831081 4.164488 9.290007 0.000000 45 H 11.663292 9.220728 2.266854 10.095089 0.000000 46 H 8.473898 7.927142 4.788901 7.358791 4.295812 47 H 13.209562 11.097132 4.713971 11.244011 2.455376 48 H 10.517092 10.071642 6.344093 8.885897 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483280 4.303012 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740803 0.0626778 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705450099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000003 0.000002 0.000008 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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3137 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2408 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 5 cycles NFock= 5 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 0.000001917 -0.000000749 0.000002410 2 9 0.000000333 -0.000001318 0.000000025 3 9 0.000002306 0.000000827 0.000000453 4 8 -0.000000405 0.000001385 0.000002260 5 7 0.000004988 -0.000001437 0.000000201 6 7 -0.000000612 0.000001058 -0.000002496 7 7 -0.000003172 -0.000001073 0.000002477 8 7 -0.000001551 -0.000000346 0.000002711 9 7 0.000001838 0.000002006 -0.000000847 10 6 -0.000001092 0.000002164 -0.000003550 11 6 0.000000357 -0.000002131 -0.000000743 12 6 -0.000000894 -0.000000246 0.000003081 13 6 0.000001476 -0.000000205 0.000004264 14 6 0.000000254 0.000001750 -0.000000282 15 6 -0.000000445 -0.000001558 -0.000003226 16 6 -0.000000358 0.000000167 -0.000003161 17 6 -0.000001147 0.000000281 -0.000000936 18 6 0.000001775 -0.000000959 -0.000000166 19 6 0.000001860 -0.000000471 0.000000909 20 6 0.000002451 0.000001546 -0.000000181 21 6 -0.000003216 0.000000038 0.000002078 22 6 -0.000000951 -0.000001343 -0.000001901 23 6 -0.000004746 -0.000000800 -0.000000223 24 6 -0.000000831 0.000000221 -0.000000473 25 6 0.000002017 0.000001775 0.000001112 26 6 -0.000001477 -0.000001384 0.000000557 27 6 0.000000479 0.000000362 0.000000484 28 6 0.000003110 0.000000822 -0.000001230 29 6 -0.000000964 0.000001427 -0.000001810 30 6 0.000000028 0.000000365 0.000000746 31 6 -0.000002575 -0.000000100 0.000001080 32 1 -0.000000819 -0.000000183 -0.000001427 33 1 0.000000212 -0.000001334 0.000000177 34 1 0.000001059 -0.000000635 0.000000103 35 1 0.000000087 0.000000640 -0.000001284 36 1 0.000000144 0.000000593 -0.000001133 37 1 0.000000329 0.000000405 -0.000001565 38 1 -0.000000916 -0.000001003 0.000000977 39 1 -0.000000553 0.000001328 -0.000000047 40 1 -0.000000407 -0.000000670 -0.000000734 41 1 -0.000000336 0.000001387 0.000000210 42 1 0.000001123 -0.000002502 0.000001280 43 1 -0.000000335 -0.000001768 -0.000000719 44 1 -0.000000094 0.000000413 0.000002596 45 1 0.000000250 -0.000000615 -0.000001687 46 1 -0.000000365 0.000000774 0.000000072 47 1 -0.000000235 -0.000000280 -0.000001066 48 1 0.000000101 0.000001375 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004988 RMS 0.000001511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002605 RMS 0.000000657 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= -1.15D-09 DEPred=-1.11D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.43D-04 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00292 0.00346 0.00479 0.00520 Eigenvalues --- 0.00759 0.00969 0.01278 0.01337 0.01500 Eigenvalues --- 0.01788 0.01804 0.01941 0.02042 0.02062 Eigenvalues --- 0.02079 0.02125 0.02132 0.02161 0.02170 Eigenvalues --- 0.02172 0.02174 0.02202 0.02204 0.02208 Eigenvalues --- 0.02230 0.02239 0.02261 0.02267 0.02280 Eigenvalues --- 0.02470 0.02486 0.02508 0.02880 0.03877 Eigenvalues --- 0.04844 0.04949 0.05268 0.05597 0.05618 Eigenvalues --- 0.05699 0.05808 0.06009 0.06513 0.06571 Eigenvalues --- 0.06971 0.08173 0.08366 0.09399 0.12578 Eigenvalues --- 0.14739 0.15757 0.15959 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16027 0.16128 0.16302 0.16773 0.17253 Eigenvalues --- 0.17820 0.18871 0.20408 0.22005 0.22348 Eigenvalues --- 0.22712 0.23377 0.23389 0.24034 0.24128 Eigenvalues --- 0.24370 0.24662 0.24731 0.25002 0.25012 Eigenvalues --- 0.25129 0.25543 0.25828 0.26551 0.26677 Eigenvalues --- 0.27444 0.27740 0.28783 0.29368 0.31159 Eigenvalues --- 0.31908 0.32995 0.33383 0.34432 0.34485 Eigenvalues --- 0.34507 0.34582 0.34804 0.35020 0.35166 Eigenvalues --- 0.35395 0.35402 0.35471 0.35490 0.35534 Eigenvalues --- 0.35567 0.35616 0.35853 0.35882 0.36178 Eigenvalues --- 0.36300 0.41257 0.41583 0.42322 0.42847 Eigenvalues --- 0.43026 0.44373 0.45220 0.45475 0.46477 Eigenvalues --- 0.46638 0.46997 0.47410 0.47497 0.47531 Eigenvalues --- 0.48086 0.48601 0.49308 0.50444 0.52110 Eigenvalues --- 0.53163 0.54270 0.56472 0.57279 0.60991 Eigenvalues --- 0.63168 0.65058 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.29694714D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76330949D-04 Quartic linear search produced a step of 0.01381. Iteration 1 RMS(Cart)= 0.00005858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31026 0.00000 -0.00000 0.00000 0.00000 3.31027 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 -0.00000 0.00000 -0.00000 2.55802 R4 2.53134 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65332 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55295 -0.00000 -0.00000 -0.00000 -0.00000 2.55295 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45203 R11 2.60196 0.00000 -0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19771 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95253 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90085 -0.00000 -0.00000 -0.00000 -0.00000 2.90085 R19 2.89336 -0.00000 0.00000 -0.00000 -0.00000 2.89336 R20 2.84474 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63703 R25 2.63989 0.00000 -0.00000 0.00000 0.00000 2.63989 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61994 0.00000 -0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61739 0.00000 -0.00000 0.00000 0.00000 2.61739 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56165 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87228 -0.00000 -0.00000 -0.00001 -0.00001 1.87227 A3 2.09693 0.00000 0.00000 0.00001 0.00001 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27625 -0.00000 -0.00000 -0.00000 -0.00001 2.27625 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 -0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87330 0.00000 0.00000 -0.00000 -0.00000 1.87330 A10 1.90505 -0.00000 -0.00000 -0.00001 -0.00001 1.90505 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A14 1.92646 0.00000 0.00000 0.00001 0.00001 1.92648 A15 1.94025 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97055 -0.00000 0.00000 -0.00000 -0.00000 1.97055 A17 1.85510 -0.00000 -0.00000 -0.00001 -0.00001 1.85509 A18 1.91882 -0.00000 -0.00000 -0.00001 -0.00001 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87314 0.00000 0.00000 0.00001 0.00001 1.87315 A21 1.94742 -0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89323 0.00000 0.00000 0.00000 0.00000 1.89323 A23 1.87761 0.00000 -0.00000 0.00000 0.00000 1.87762 A24 1.89320 -0.00000 -0.00000 -0.00001 -0.00001 1.89319 A25 1.94431 0.00000 0.00000 0.00001 0.00001 1.94432 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 -0.00000 0.00000 0.00000 2.14985 A28 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92202 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93116 0.00000 -0.00000 0.00000 0.00000 1.93116 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89706 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10953 0.00000 0.00000 0.00001 0.00001 2.10953 A38 2.19181 -0.00000 -0.00000 -0.00001 -0.00001 2.19181 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15877 0.00000 -0.00000 0.00000 0.00000 2.15877 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05345 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 -0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20827 0.00000 -0.00000 -0.00000 -0.00000 2.20827 A48 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11116 0.00000 0.00000 0.00000 0.00001 2.11117 A50 2.12279 -0.00000 -0.00000 -0.00001 -0.00001 2.12278 A51 2.06768 0.00000 -0.00000 0.00000 0.00000 2.06768 A52 2.12199 -0.00000 -0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14416 -0.00000 -0.00000 -0.00001 -0.00001 2.14415 A56 2.21051 0.00000 -0.00000 0.00001 0.00001 2.21051 A57 1.92337 0.00000 -0.00000 0.00000 0.00000 1.92337 A58 2.10712 -0.00000 -0.00000 -0.00000 -0.00000 2.10712 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06954 0.00000 -0.00000 0.00000 0.00000 2.06954 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 -0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 -0.00000 0.00000 0.00000 2.10929 A73 2.07181 -0.00000 0.00000 -0.00000 -0.00000 2.07181 A74 2.10208 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A79 2.10024 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14064 -0.00000 0.00000 -0.00000 -0.00000 3.14064 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12268 -0.00000 0.00000 0.00001 0.00001 3.12269 D3 -0.00446 0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D4 3.13255 0.00000 -0.00000 -0.00000 -0.00000 3.13254 D5 -2.79050 -0.00000 -0.00000 -0.00005 -0.00005 -2.79055 D6 -0.71120 -0.00000 -0.00000 -0.00005 -0.00005 -0.71126 D7 1.41286 0.00000 -0.00000 -0.00004 -0.00005 1.41282 D8 3.11005 0.00000 -0.00000 -0.00001 -0.00001 3.11003 D9 0.00034 0.00000 -0.00000 0.00002 0.00002 0.00036 D10 -0.99089 0.00000 0.00000 0.00000 0.00000 -0.99088 D11 1.09357 -0.00000 0.00000 -0.00001 -0.00001 1.09356 D12 -3.12846 -0.00000 0.00000 -0.00000 -0.00000 -3.12847 D13 2.11120 -0.00000 -0.00000 -0.00003 -0.00003 2.11116 D14 -2.08753 -0.00000 -0.00000 -0.00004 -0.00005 -2.08757 D15 -0.02638 -0.00000 -0.00000 -0.00004 -0.00004 -0.02642 D16 -0.00548 -0.00000 0.00000 -0.00002 -0.00002 -0.00550 D17 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D18 -3.11086 -0.00000 0.00000 0.00002 0.00002 -3.11084 D19 0.03742 0.00000 0.00000 0.00003 0.00003 0.03745 D20 -0.00658 0.00000 -0.00000 0.00001 0.00001 -0.00657 D21 -3.12135 0.00000 -0.00000 -0.00000 -0.00000 -3.12136 D22 0.00307 -0.00000 0.00000 -0.00001 -0.00001 0.00306 D23 -3.13376 -0.00000 0.00000 0.00000 0.00000 -3.13376 D24 0.00495 -0.00000 0.00000 -0.00002 -0.00002 0.00493 D25 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14140 D26 0.00788 -0.00000 0.00000 0.00001 0.00001 0.00789 D27 -3.14071 -0.00000 0.00000 -0.00001 -0.00001 -3.14071 D28 -0.00812 0.00000 -0.00000 0.00001 0.00001 -0.00811 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13871 D30 -0.90779 0.00000 0.00000 -0.00002 -0.00002 -0.90781 D31 1.25814 -0.00000 0.00000 -0.00003 -0.00003 1.25811 D32 -2.97600 -0.00000 0.00000 -0.00002 -0.00002 -2.97602 D33 -2.97805 0.00000 0.00000 -0.00001 -0.00001 -2.97806 D34 -0.81212 -0.00000 0.00000 -0.00002 -0.00002 -0.81213 D35 1.23693 0.00000 0.00000 -0.00001 -0.00001 1.23692 D36 1.18841 -0.00000 0.00000 -0.00002 -0.00002 1.18839 D37 -2.92885 -0.00000 0.00000 -0.00003 -0.00003 -2.92887 D38 -0.87980 -0.00000 0.00000 -0.00002 -0.00002 -0.87982 D39 1.16342 -0.00000 0.00000 0.00002 0.00002 1.16344 D40 -0.92106 -0.00000 0.00000 0.00002 0.00002 -0.92104 D41 -3.02093 0.00000 0.00000 0.00003 0.00003 -3.02090 D42 -3.06915 0.00000 0.00000 0.00002 0.00002 -3.06914 D43 1.12956 0.00000 0.00000 0.00002 0.00002 1.12957 D44 -0.97031 0.00000 0.00000 0.00002 0.00002 -0.97029 D45 -0.96425 -0.00000 0.00000 0.00002 0.00002 -0.96423 D46 -3.04872 -0.00000 0.00000 0.00002 0.00002 -3.04870 D47 1.13459 -0.00000 0.00000 0.00002 0.00002 1.13462 D48 -3.08910 -0.00000 0.00000 0.00002 0.00002 -3.08908 D49 0.05972 0.00000 0.00000 0.00003 0.00003 0.05975 D50 1.13459 -0.00000 0.00000 0.00002 0.00002 1.13461 D51 -1.99978 -0.00000 0.00000 0.00003 0.00003 -1.99975 D52 -0.97767 0.00000 0.00000 0.00002 0.00002 -0.97765 D53 2.17115 0.00000 0.00000 0.00003 0.00003 2.17118 D54 1.12556 0.00000 0.00000 -0.00000 -0.00000 1.12556 D55 -0.97629 -0.00000 0.00000 -0.00001 -0.00000 -0.97630 D56 -3.06657 -0.00000 0.00000 -0.00000 -0.00000 -3.06657 D57 -1.06944 0.00000 0.00000 0.00000 0.00000 -1.06944 D58 3.11189 0.00000 0.00000 -0.00000 0.00000 3.11189 D59 1.02161 0.00000 0.00000 0.00000 0.00000 1.02162 D60 -3.11829 -0.00000 0.00000 -0.00001 -0.00000 -3.11829 D61 1.06304 -0.00000 0.00000 -0.00001 -0.00001 1.06304 D62 -1.02723 -0.00000 0.00000 -0.00001 -0.00001 -1.02724 D63 1.93811 -0.00000 -0.00000 -0.00004 -0.00004 1.93807 D64 -1.23213 -0.00000 -0.00000 -0.00003 -0.00003 -1.23216 D65 -2.16742 -0.00000 -0.00000 -0.00005 -0.00005 -2.16746 D66 0.94553 0.00000 -0.00000 -0.00003 -0.00003 0.94550 D67 -0.10028 -0.00000 -0.00000 -0.00004 -0.00004 -0.10032 D68 3.01266 0.00000 -0.00000 -0.00002 -0.00002 3.01264 D69 0.00117 0.00000 0.00000 0.00001 0.00001 0.00118 D70 -3.13975 0.00000 0.00000 0.00001 0.00001 -3.13974 D71 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13907 -0.00000 -0.00000 -0.00001 -0.00001 3.13906 D74 0.00628 -0.00000 -0.00000 -0.00001 -0.00001 0.00627 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12857 D77 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00300 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00220 0.00000 -0.00000 0.00000 -0.00000 0.00220 D80 -3.13924 0.00000 -0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 0.00001 0.00001 0.00189 D86 -3.13464 0.00000 -0.00000 0.00001 0.00001 -3.13463 D87 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D88 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00177 D89 -3.04041 -0.00000 -0.00000 0.00004 0.00004 -3.04037 D90 0.10193 -0.00000 -0.00000 0.00004 0.00004 0.10197 D91 0.10657 0.00000 0.00000 0.00006 0.00006 0.10662 D92 -3.03428 0.00000 -0.00000 0.00005 0.00005 -3.03423 D93 3.14154 0.00000 -0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 -0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.978830D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730864 2.573109 2 9 0 -3.567906 -1.090215 1.752953 3 9 0 -7.014386 -1.105368 -1.411680 4 8 0 -0.869924 0.259038 -1.274069 5 7 0 -2.106249 2.040707 0.703418 6 7 0 1.543485 -1.027882 0.242235 7 7 0 -1.797404 2.734027 -0.414176 8 7 0 -3.462293 3.760911 0.708537 9 7 0 8.630803 0.988379 -1.660630 10 6 0 -1.555181 -0.221061 -0.146525 11 6 0 -0.890271 -1.575022 0.260688 12 6 0 -1.417019 0.802561 1.005331 13 6 0 -3.035692 -0.462165 -0.472675 14 6 0 -0.804305 -2.529867 -0.933107 15 6 0 0.472507 -1.397109 0.874951 16 6 0 -3.968324 -0.881642 0.476817 17 6 0 -3.517399 -0.273661 -1.770348 18 6 0 2.644698 -0.978676 1.067313 19 6 0 -5.305825 -1.104394 0.193827 20 6 0 -4.851212 -0.484633 -2.105964 21 6 0 -3.100979 2.664994 1.355221 22 6 0 2.396619 -1.327646 2.372455 23 6 0 -5.725562 -0.896796 -1.112093 24 6 0 3.938106 -0.566810 0.502332 25 6 0 -2.640739 3.753583 -0.366472 26 6 0 5.121901 -0.609043 1.254143 27 6 0 3.997713 -0.116990 -0.824927 28 6 0 6.328499 -0.209950 0.703458 29 6 0 5.199872 0.283789 -1.386292 30 6 0 6.375397 0.240933 -0.624029 31 6 0 7.618720 0.652969 -1.196182 32 1 0 -1.537162 -2.017091 1.025095 33 1 0 -0.355803 1.022667 1.147626 34 1 0 -1.831596 0.413289 1.935229 35 1 0 -0.144050 -2.117103 -1.697056 36 1 0 -1.793288 -2.691007 -1.369760 37 1 0 -0.407381 -3.496522 -0.612062 38 1 0 -1.048412 1.217716 -1.335626 39 1 0 -2.809573 0.040259 -2.529208 40 1 0 -5.992649 -1.427974 0.966661 41 1 0 -5.212767 -0.335084 -3.117016 42 1 0 -3.517824 2.295255 2.281789 43 1 0 3.079463 -1.364672 3.209099 44 1 0 -2.653745 4.514859 -1.134307 45 1 0 5.107761 -0.963948 2.279528 46 1 0 3.082793 -0.086349 -1.406025 47 1 0 7.238761 -0.247489 1.292403 48 1 0 5.236016 0.631912 -2.413212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679033 0.000000 4 O 4.622047 4.273459 6.295630 0.000000 5 N 5.083406 3.611182 6.201712 2.934842 0.000000 6 N 2.562672 5.330335 8.716570 3.127281 4.790562 7 N 5.942629 4.738771 6.553844 2.779426 1.350961 8 N 7.164085 4.963404 6.386968 4.786880 2.190430 9 N 9.355742 12.836729 15.786631 9.536518 11.044475 10 C 3.867740 2.900777 5.673230 1.404076 2.478239 11 C 2.835573 3.103486 6.365703 2.391583 3.840327 12 C 3.680163 2.961056 6.388478 2.406324 1.448860 13 C 5.016769 2.372997 4.138290 2.419281 2.917435 14 C 3.915017 4.114002 6.389315 2.810436 5.026272 15 C 1.751719 4.146083 7.833732 3.027083 4.300928 16 C 5.226472 1.353647 3.590956 3.737224 3.472578 17 C 6.256477 3.617038 3.612382 2.745757 3.669762 18 C 2.539316 6.251319 9.972931 4.400747 5.640974 19 C 6.530438 2.334831 2.344533 4.867328 4.515376 20 C 7.399091 4.111550 2.355137 4.134700 4.669559 21 C 5.965409 3.804971 6.098043 4.204688 1.343157 22 C 1.713466 6.001310 10.145743 5.146358 5.865774 23 C 7.491590 3.591849 1.339523 4.993938 5.002442 24 C 3.981113 7.627465 11.131512 5.191799 6.585879 25 C 7.083270 5.367865 6.620472 4.021363 2.089088 26 C 4.708438 8.717402 12.435531 6.561051 7.718201 27 C 4.974110 8.051784 11.071924 4.902756 6.652056 28 C 6.082931 9.990753 13.539134 7.479830 8.729859 29 C 6.292519 9.413644 12.293027 6.070884 7.799555 30 C 6.769714 10.309766 13.480327 7.274445 8.771524 31 C 8.195132 11.699431 14.739945 8.498136 10.005464 32 H 2.771148 2.347935 6.063752 3.303350 4.110116 33 H 3.289710 3.892081 7.444146 2.590764 2.073111 34 H 3.410998 2.304023 6.353695 3.353834 2.059437 35 H 4.378477 4.967882 6.950293 2.520289 5.186509 36 H 4.785697 3.932320 5.456727 3.092656 5.175434 37 H 3.819315 4.623044 7.071741 3.841410 5.939490 38 H 5.213726 4.605835 6.402761 0.977093 2.440089 39 H 6.464840 4.493322 4.499087 2.320662 3.866047 40 H 6.931582 2.571325 2.608549 5.840308 5.215855 41 H 8.354742 5.195420 2.597565 4.754968 5.467225 42 H 5.869631 3.426891 6.118161 4.878697 2.132743 43 H 2.448623 6.810522 11.104262 6.191356 6.690789 44 H 8.018393 6.370935 7.118924 4.616662 3.130242 45 H 4.440941 8.692550 12.672469 7.060911 7.972077 46 H 4.900070 7.430928 10.148471 3.969971 5.991684 47 H 6.784561 10.849255 14.532729 8.520218 9.639085 48 H 7.115453 9.890991 12.413443 6.222474 8.099811 6 7 8 9 10 6 N 0.000000 7 N 5.073892 0.000000 8 N 6.943183 2.255400 0.000000 9 N 7.610275 10.646523 12.631028 0.000000 10 C 3.225496 2.977055 4.497144 10.368681 0.000000 11 C 2.494568 4.454912 5.940374 10.045563 1.562415 12 C 3.563344 2.426985 3.608748 10.397145 1.547147 13 C 4.669047 3.428181 4.405862 11.816194 1.535063 14 C 3.024814 5.381832 7.023801 10.095970 2.552080 15 C 1.297556 4.886782 6.489647 8.870036 2.556956 16 C 5.518737 4.310433 4.675795 12.915250 2.578407 17 C 5.498353 3.720722 4.735575 12.214073 2.547521 18 C 1.376897 5.975889 7.738717 6.866181 4.436932 19 C 6.849908 5.235662 5.228262 14.214370 3.868261 20 C 6.833835 4.748437 5.279692 13.569555 3.843526 21 C 6.037145 2.198827 1.322793 12.228701 3.601951 22 C 2.314202 6.469338 7.936554 7.777840 4.815238 23 C 7.395298 5.394478 5.489200 14.489997 4.333707 24 C 2.452437 6.680688 8.575406 5.396150 5.542270 25 C 6.382841 1.324002 1.353015 11.677708 4.126088 26 C 3.742252 7.863599 9.647931 4.833224 6.833435 27 C 2.826977 6.471507 8.546421 4.835883 5.595149 28 C 4.876279 8.714724 10.565385 3.510771 7.929376 29 C 4.212096 7.477336 9.566180 3.513260 6.886410 30 C 5.070275 8.547177 10.533097 2.592310 7.958362 31 C 6.465507 9.675005 11.665166 1.162981 9.275029 32 H 3.328932 4.971152 6.098495 10.937709 2.144468 33 H 2.937989 2.728772 4.164260 9.415231 2.158748 34 H 4.041580 3.302529 3.920525 11.078029 2.193742 35 H 2.791957 5.283259 7.165798 9.308243 2.826732 36 H 4.061842 5.508553 6.980841 11.058217 2.766520 37 H 3.260350 6.386789 7.984159 10.144092 3.501830 38 H 3.774955 1.925944 4.058727 9.687385 1.934129 39 H 5.269813 3.571307 4.975167 11.512409 2.705358 40 H 7.581436 6.068694 5.778742 15.052799 4.731484 41 H 7.577036 5.328179 5.871643 13.982741 4.713253 42 H 6.389043 3.228094 2.150896 12.838993 4.010053 43 H 3.357818 7.328799 8.678651 7.750386 5.835066 44 H 7.087566 2.103157 2.149015 11.834446 4.960997 45 H 4.105936 8.283259 9.911515 5.634560 7.129685 46 H 2.443914 5.723164 7.881049 5.656879 4.807836 47 H 5.843632 9.667168 11.442059 3.490782 8.910927 48 H 4.841601 7.608156 9.756871 3.495430 7.210117 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525689 2.530639 0.000000 14 C 1.531099 3.903592 3.076764 0.000000 15 C 1.505369 2.902733 3.872683 2.486455 0.000000 16 C 3.162578 3.102423 1.395456 3.836085 4.488340 17 C 3.566574 3.643383 1.396972 3.626612 4.917224 18 C 3.674544 4.435560 5.908060 4.278258 2.220474 19 C 4.441067 4.406566 2.451567 4.854445 5.825695 20 C 4.741207 4.809439 2.442181 4.683592 6.169315 21 C 4.905403 2.535114 3.622788 6.123540 5.431496 22 C 3.914639 4.577188 6.193047 4.755837 2.439170 23 C 5.071939 5.092626 2.798778 5.188230 6.527995 24 C 4.938431 5.550274 7.042404 5.329590 3.583102 25 C 5.643713 3.476760 4.235540 6.570791 6.145165 26 C 6.169788 6.694178 8.339653 6.602541 4.730931 27 C 5.215056 5.789192 7.050675 5.375226 4.117690 28 C 7.360034 7.817247 9.441132 7.677059 5.977575 29 C 6.577048 7.054944 8.319595 6.646215 5.503329 30 C 7.541243 7.980726 9.438531 7.702011 6.306682 31 C 8.915679 9.301269 10.737015 9.008162 7.717563 32 H 1.094628 2.822279 2.628060 2.152806 2.108480 33 H 2.796480 1.093103 3.465820 4.141388 2.572112 34 H 2.764699 1.090008 2.830949 4.236135 3.116187 35 H 2.164129 4.177054 3.549581 1.090838 2.741122 36 H 2.172377 4.241185 2.704823 1.093032 3.441907 37 H 2.164956 4.702919 4.016811 1.093179 2.718997 38 H 3.220654 2.405890 2.741527 3.777034 3.746619 39 H 3.751849 3.874696 2.129058 3.629626 4.942304 40 H 5.153085 5.090498 3.427545 5.634021 6.465879 41 H 5.624082 5.718014 3.427586 5.387121 7.027520 42 H 5.095874 2.875910 3.927198 6.401605 5.615646 43 H 4.949360 5.456358 7.194797 5.796482 3.499360 44 H 6.491726 4.459675 5.035316 7.286225 6.982975 45 H 6.358106 6.878727 8.610589 6.908375 4.862720 46 H 4.558433 5.181998 6.200665 4.615621 3.706014 47 H 8.301080 8.723964 10.427175 8.651765 6.875906 48 H 7.039296 7.481874 8.566437 6.976606 6.133512 16 17 18 19 20 16 C 0.000000 17 C 2.371229 0.000000 18 C 6.640042 6.820616 0.000000 19 C 1.385138 2.783266 7.999349 0.000000 20 C 2.758236 1.391476 8.154902 2.424833 0.000000 21 C 3.755332 4.310253 6.809701 4.518680 4.996326 22 C 6.656190 7.297212 1.373578 8.007740 8.561423 23 C 2.369124 2.386961 8.649727 1.387337 1.386415 24 C 7.912737 7.799715 1.470286 9.264687 9.168537 25 C 4.894786 4.354089 7.237807 5.569251 5.086698 26 C 9.127472 9.159559 2.511587 10.493193 10.524675 27 C 8.107835 7.575967 2.480671 9.411091 8.948725 28 C 10.321197 10.152117 3.780704 11.679779 11.530578 29 C 9.427897 8.743515 3.760707 10.714172 10.106072 30 C 10.462534 9.972275 4.273898 11.786846 11.347216 31 C 11.807351 11.189345 5.703207 13.117328 12.554721 32 H 2.738686 3.843876 4.309065 3.965708 4.809873 33 H 4.138440 4.493409 3.607607 5.471456 5.750348 34 H 2.892996 4.128575 4.767394 4.172063 5.124021 35 H 4.569153 3.844884 4.088381 5.589717 4.998954 36 H 3.378524 2.996096 5.344822 4.159333 3.842002 37 H 4.550118 4.626086 4.298259 5.510579 5.572329 38 H 4.027176 2.917033 4.923141 5.084976 4.237062 39 H 3.350939 1.084173 6.612281 3.867353 2.150101 40 H 2.153210 3.866590 8.649610 1.083376 3.410835 41 H 3.842265 2.166001 8.925389 3.400320 1.084119 42 H 3.681515 4.797827 7.083096 4.371973 5.362656 43 H 7.574299 8.336893 2.219293 8.914744 9.587491 44 H 5.783258 4.907175 7.943523 6.354012 5.546881 45 H 9.253749 9.553605 2.745244 10.621329 10.892356 46 H 7.341379 6.612892 2.665629 8.600282 7.974771 47 H 11.254603 11.183742 4.657329 12.621718 12.560755 48 H 9.765398 8.823582 4.628497 10.997355 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065810 8.848590 0.000000 24 C 7.792348 2.540159 9.803149 0.000000 25 C 2.088318 7.661304 5.630107 7.918447 0.000000 26 C 8.851288 3.032190 11.106275 1.402988 9.050827 27 C 7.929938 3.775240 9.758722 1.402679 7.698088 28 C 9.879532 4.415254 12.209356 2.425238 9.864156 29 C 9.060362 4.958138 10.992456 2.425382 8.634505 30 C 9.979740 5.222072 12.164122 2.803842 9.679657 31 C 11.201332 6.627846 13.434236 4.233170 10.749824 32 H 4.947366 4.214896 4.833770 5.688159 6.037798 33 H 3.205671 3.820995 6.133921 4.623904 3.869280 34 H 2.649136 4.593454 5.115220 6.025217 4.136436 35 H 6.397521 4.862011 5.743223 4.889244 6.516813 36 H 6.149986 5.780851 4.329938 6.392637 6.577043 37 H 7.006423 4.633981 5.940679 5.358017 7.590271 38 H 3.680803 5.665419 5.137788 5.606066 3.147282 39 H 4.697120 7.280240 3.374801 7.422259 4.300547 40 H 5.026443 8.506829 2.162107 9.978832 6.313563 41 H 5.784551 9.435159 2.144340 9.843366 5.558598 42 H 1.081200 6.936445 5.155748 8.182223 3.147901 43 H 7.607427 1.080565 9.819373 2.949650 8.467700 44 H 3.133651 8.481652 6.222746 8.482597 1.081334 45 H 9.022582 2.737006 11.352026 2.164310 9.449638 46 H 7.309816 4.035909 8.850443 2.145747 6.970262 47 H 10.742287 5.077360 13.201396 3.408885 10.787259 48 H 9.372300 5.899546 11.143880 3.409091 8.716492 26 27 28 29 30 26 C 0.000000 27 C 2.414218 0.000000 28 C 1.385065 2.788757 0.000000 29 C 2.788392 1.385980 2.425827 0.000000 30 C 2.412725 2.412851 1.402754 1.401692 0.000000 31 C 3.718988 3.720532 2.453148 2.454233 1.429330 32 H 6.810153 6.137411 8.076994 7.516413 8.392072 33 H 5.716561 4.913541 6.811499 6.150789 7.004208 34 H 7.061173 6.471514 8.276039 7.777584 8.598502 35 H 6.222062 4.681374 7.161954 5.866716 7.015334 36 H 7.683702 6.360668 8.741698 7.599603 8.710901 37 H 6.511007 5.556204 7.609482 6.806723 7.744339 38 H 6.936621 5.244581 7.785558 6.317898 7.521530 39 H 8.811561 7.019148 9.696241 8.094243 9.382625 40 H 11.148386 10.234051 12.384003 11.564560 12.581101 41 H 11.224413 9.493902 12.157816 10.573621 11.867280 42 H 9.172560 8.482565 10.281889 9.669490 10.513793 43 H 2.926497 4.321257 4.262376 5.322704 5.304151 44 H 9.613519 8.111204 10.314161 8.924391 10.002611 45 H 1.085161 3.403996 2.131364 3.873445 3.389585 46 H 3.392295 1.084294 3.872958 2.149283 3.399982 47 H 2.147854 3.873565 1.084823 3.408039 2.157931 48 H 3.873304 2.148697 3.408209 1.084924 2.156903 31 32 33 34 35 31 C 0.000000 32 H 9.792521 0.000000 33 H 8.320043 3.263548 0.000000 34 H 9.958496 2.611854 1.780344 0.000000 35 H 8.257407 3.059553 4.242075 4.737530 0.000000 36 H 9.989904 2.501018 4.711153 4.534432 1.776647 37 H 9.054157 2.478993 4.849972 4.878904 1.774641 38 H 8.686631 4.034334 2.585400 3.458175 3.474121 39 H 10.530985 4.299393 4.528268 4.585497 3.528697 40 H 13.938349 4.494645 6.149180 4.652176 6.463466 41 H 13.012029 5.787599 6.604601 6.125158 5.557317 42 H 11.782019 4.909035 3.592239 2.550542 6.832456 43 H 6.639445 5.148666 4.663701 5.376094 5.918407 44 H 10.974587 6.969659 4.762685 5.188531 7.113239 45 H 4.582565 6.843808 5.922700 7.083078 6.687638 46 H 4.600571 5.566156 4.424363 5.963626 3.823764 47 H 2.673621 8.956549 7.701406 9.117084 8.181577 48 H 2.675609 8.044570 6.640835 8.301076 6.084001 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979211 4.812328 0.000000 39 H 3.136394 4.685594 2.431610 0.000000 40 H 4.968777 6.161694 6.061821 4.950634 0.000000 41 H 4.505121 6.273852 4.788151 2.502348 4.298726 42 H 6.416435 7.182890 4.510519 5.360253 4.660124 43 H 6.816804 5.595010 6.660526 8.341627 9.345360 44 H 7.260876 8.336733 3.672707 4.689571 7.132995 45 H 7.995280 6.722500 7.465083 9.317540 11.187405 46 H 5.528266 4.943781 4.332712 5.999795 9.475929 47 H 9.728093 8.523302 8.816495 10.754372 13.287959 48 H 7.844852 7.220529 6.402999 8.068148 11.905863 41 42 43 44 45 41 H 0.000000 42 H 6.240081 0.000000 43 H 10.480500 7.601261 0.000000 44 H 5.831095 4.164491 9.289981 0.000000 45 H 11.663252 9.220798 2.266864 10.095176 0.000000 46 H 8.473823 7.927178 4.788893 7.358859 4.295810 47 H 13.209511 11.097231 4.713977 11.244134 2.455380 48 H 10.517009 10.071716 6.344088 8.886012 4.958330 46 47 48 46 H 0.000000 47 H 4.957777 0.000000 48 H 2.483283 4.303012 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740806 0.0626773 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708392722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000002 0.000006 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2422 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000001266 -0.000001131 0.000000769 2 9 0.000000649 -0.000001131 -0.000000011 3 9 0.000000750 0.000000619 0.000000021 4 8 -0.000000663 0.000001459 0.000001389 5 7 0.000001040 0.000000089 -0.000000168 6 7 -0.000000936 -0.000000870 -0.000000795 7 7 -0.000000257 -0.000000388 0.000002137 8 7 -0.000000776 -0.000001024 0.000003157 9 7 0.000000238 0.000001379 -0.000000126 10 6 -0.000000433 0.000000811 -0.000001916 11 6 0.000000493 -0.000001002 -0.000000878 12 6 -0.000000590 -0.000000656 0.000001061 13 6 0.000000516 -0.000000297 0.000003087 14 6 -0.000000167 0.000001249 -0.000000586 15 6 -0.000000267 0.000000048 -0.000002771 16 6 0.000000842 0.000000013 -0.000002258 17 6 -0.000000593 0.000000621 -0.000000433 18 6 0.000001636 0.000000488 0.000000333 19 6 -0.000000104 -0.000000374 -0.000000543 20 6 0.000001225 0.000001168 -0.000000196 21 6 -0.000001408 0.000000550 0.000002126 22 6 -0.000000438 -0.000001577 -0.000001712 23 6 -0.000001933 -0.000000372 0.000000858 24 6 -0.000000334 -0.000000204 -0.000000585 25 6 0.000001013 -0.000000868 0.000001820 26 6 -0.000000961 -0.000000674 -0.000000644 27 6 0.000000266 0.000000250 0.000000719 28 6 0.000001103 0.000000480 -0.000001535 29 6 -0.000000215 0.000001144 -0.000000671 30 6 -0.000000269 0.000000281 0.000000625 31 6 -0.000000238 0.000000967 -0.000000170 32 1 -0.000000512 -0.000000775 -0.000000873 33 1 0.000000125 -0.000000821 0.000000351 34 1 0.000000319 -0.000000858 0.000000535 35 1 -0.000000016 0.000000745 -0.000001053 36 1 -0.000000039 0.000000448 -0.000001379 37 1 0.000000366 0.000000178 -0.000001838 38 1 -0.000000000 0.000000250 0.000000318 39 1 -0.000000429 0.000001298 0.000000140 40 1 0.000000103 -0.000000691 -0.000000445 41 1 -0.000000221 0.000001404 0.000000318 42 1 0.000000351 -0.000001971 0.000001579 43 1 0.000000060 -0.000001757 -0.000000871 44 1 -0.000000313 0.000000419 0.000002707 45 1 0.000000194 -0.000000917 -0.000000946 46 1 -0.000000423 0.000000848 -0.000000173 47 1 -0.000000070 -0.000000302 -0.000000834 48 1 0.000000048 0.000001454 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001826 RMS 0.000000358 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= -3.57D-10 DEPred=-2.98D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.17D-04 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00301 0.00348 0.00402 0.00503 Eigenvalues --- 0.00759 0.00971 0.01276 0.01337 0.01491 Eigenvalues --- 0.01795 0.01805 0.01951 0.02043 0.02062 Eigenvalues --- 0.02094 0.02125 0.02132 0.02160 0.02171 Eigenvalues --- 0.02172 0.02173 0.02200 0.02203 0.02208 Eigenvalues --- 0.02230 0.02241 0.02261 0.02268 0.02283 Eigenvalues --- 0.02468 0.02506 0.02528 0.02892 0.03886 Eigenvalues --- 0.04832 0.04870 0.05426 0.05602 0.05635 Eigenvalues --- 0.05705 0.05835 0.06013 0.06524 0.06633 Eigenvalues --- 0.06937 0.08142 0.08367 0.09410 0.12422 Eigenvalues --- 0.14743 0.15319 0.15831 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16020 0.16111 0.16180 0.17127 0.17482 Eigenvalues --- 0.17761 0.18858 0.19882 0.21996 0.22314 Eigenvalues --- 0.22695 0.22930 0.23391 0.23902 0.24080 Eigenvalues --- 0.24313 0.24596 0.24748 0.24988 0.25032 Eigenvalues --- 0.25083 0.25704 0.25837 0.26531 0.27070 Eigenvalues --- 0.27329 0.28375 0.28560 0.29548 0.30629 Eigenvalues --- 0.31825 0.32835 0.33306 0.34437 0.34495 Eigenvalues --- 0.34504 0.34632 0.34808 0.35051 0.35214 Eigenvalues --- 0.35396 0.35405 0.35432 0.35487 0.35527 Eigenvalues --- 0.35547 0.35617 0.35790 0.35957 0.36028 Eigenvalues --- 0.36349 0.41298 0.41581 0.42372 0.42652 Eigenvalues --- 0.42873 0.44422 0.44904 0.45416 0.46322 Eigenvalues --- 0.46642 0.47214 0.47417 0.47520 0.47856 Eigenvalues --- 0.48331 0.48600 0.49529 0.50672 0.51963 Eigenvalues --- 0.53253 0.54101 0.55620 0.56494 0.61273 Eigenvalues --- 0.64722 0.65417 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.04839632D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12088380D-03 Quartic linear search produced a step of 0.20860. Iteration 1 RMS(Cart)= 0.00004968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31027 0.00000 0.00000 0.00000 0.00001 3.31027 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 -0.00000 0.00000 0.00000 2.55802 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65332 -0.00000 -0.00000 -0.00000 -0.00000 2.65332 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55295 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73794 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45203 -0.00000 0.00000 -0.00000 0.00000 2.45203 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 0.00000 -0.00000 -0.00000 2.49972 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92369 R18 2.90085 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89336 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 -0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63703 R25 2.63989 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 0.00000 -0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 -0.00000 0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 0.00000 -0.00000 0.00000 0.00000 1.90946 A5 2.27625 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 -0.00000 0.00000 0.00000 1.95853 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87330 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90505 -0.00000 -0.00000 0.00000 -0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 -0.00001 -0.00001 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97055 -0.00000 -0.00000 -0.00000 -0.00000 1.97055 A17 1.85509 -0.00000 -0.00000 -0.00000 -0.00001 1.85509 A18 1.91881 -0.00000 -0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 0.00000 1.90266 A20 1.87315 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89323 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89319 -0.00000 -0.00000 -0.00000 -0.00001 1.89318 A25 1.94432 0.00000 0.00000 0.00000 0.00001 1.94433 A26 1.90721 -0.00000 -0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 -0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93116 0.00000 0.00000 0.00000 0.00000 1.93116 A32 1.92076 0.00000 -0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10953 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 0.00000 -0.00000 0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 A41 2.15877 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 -0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 0.00000 2.07523 A47 2.20827 0.00000 -0.00000 0.00000 0.00000 2.20827 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06768 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 -0.00000 -0.00001 2.14415 A56 2.21051 0.00000 0.00000 0.00001 0.00001 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10712 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 -0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 -0.00000 0.00000 0.00000 2.12694 A64 2.08383 -0.00000 -0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 0.00000 -0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 -0.00000 0.00000 0.00000 2.10985 A70 2.10041 -0.00000 -0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07181 -0.00000 -0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 -0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 -0.00000 0.00000 0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.005980D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730820 2.573113 2 9 0 -3.567902 -1.090205 1.752942 3 9 0 -7.014368 -1.105396 -1.411706 4 8 0 -0.869921 0.259084 -1.274058 5 7 0 -2.106271 2.040713 0.703454 6 7 0 1.543491 -1.027876 0.242229 7 7 0 -1.797438 2.734052 -0.414130 8 7 0 -3.462365 3.760877 0.708586 9 7 0 8.630832 0.988294 -1.660651 10 6 0 -1.555180 -0.221033 -0.146524 11 6 0 -0.890267 -1.574998 0.260678 12 6 0 -1.417024 0.802573 1.005348 13 6 0 -3.035687 -0.462146 -0.472679 14 6 0 -0.804293 -2.529833 -0.933121 15 6 0 0.472508 -1.397087 0.874946 16 6 0 -3.968319 -0.881636 0.476804 17 6 0 -3.517389 -0.273647 -1.770356 18 6 0 2.644703 -0.978663 1.067311 19 6 0 -5.305815 -1.104404 0.193808 20 6 0 -4.851197 -0.484635 -2.105979 21 6 0 -3.101024 2.664964 1.355259 22 6 0 2.396618 -1.327621 2.372454 23 6 0 -5.725550 -0.896810 -1.112113 24 6 0 3.938115 -0.566814 0.502329 25 6 0 -2.640802 3.753582 -0.366418 26 6 0 5.121900 -0.608989 1.254160 27 6 0 3.997738 -0.117070 -0.824955 28 6 0 6.328502 -0.209916 0.703470 29 6 0 5.199901 0.283689 -1.386327 30 6 0 6.375415 0.240889 -0.624044 31 6 0 7.618742 0.652903 -1.196201 32 1 0 -1.537165 -2.017071 1.025078 33 1 0 -0.355808 1.022688 1.147633 34 1 0 -1.831586 0.413287 1.935246 35 1 0 -0.144042 -2.117060 -1.697068 36 1 0 -1.793275 -2.690982 -1.369775 37 1 0 -0.407359 -3.496486 -0.612081 38 1 0 -1.048427 1.217758 -1.335615 39 1 0 -2.809565 0.040283 -2.529213 40 1 0 -5.992640 -1.427992 0.966638 41 1 0 -5.212749 -0.335089 -3.117033 42 1 0 -3.517861 2.295195 2.281819 43 1 0 3.079459 -1.364650 3.209101 44 1 0 -2.653824 4.514866 -1.134246 45 1 0 5.107747 -0.963828 2.279568 46 1 0 3.082824 -0.086471 -1.406066 47 1 0 7.238755 -0.247408 1.292429 48 1 0 5.236058 0.631752 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435132 0.000000 3 F 8.743735 4.679034 0.000000 4 O 4.622039 4.273454 6.295633 0.000000 5 N 5.083375 3.611154 6.201720 2.934844 0.000000 6 N 2.562673 5.330336 8.716563 3.127292 4.790588 7 N 5.942605 4.738743 6.553846 2.779430 1.350959 8 N 7.164053 4.963347 6.386939 4.786877 2.190430 9 N 9.355742 12.836739 15.786633 9.536535 11.044543 10 C 3.867732 2.900772 5.673228 1.404074 2.478236 11 C 2.835578 3.103482 6.365690 2.391587 3.840323 12 C 3.680136 2.961044 6.388487 2.406323 1.448858 13 C 5.016760 2.372994 4.138291 2.419281 2.917431 14 C 3.915029 4.114000 6.389296 2.810446 5.026272 15 C 1.751722 4.146079 7.833721 3.027084 4.300927 16 C 5.226463 1.353648 3.590955 3.737222 3.472566 17 C 6.256468 3.617035 3.612382 2.745761 3.669775 18 C 2.539317 6.251319 9.972925 4.400751 5.640990 19 C 6.530427 2.334832 2.344533 4.867328 4.515371 20 C 7.399081 4.111549 2.355137 4.134703 4.669573 21 C 5.965373 3.804920 6.098030 4.204686 1.343158 22 C 1.713465 6.001304 10.145734 5.146354 5.865768 23 C 7.491581 3.591850 1.339521 4.993942 5.002450 24 C 3.981113 7.627468 11.131509 5.191808 6.585912 25 C 7.083243 5.367818 6.620451 4.021361 2.089084 26 C 4.708439 8.717397 12.435524 6.561048 7.718202 27 C 4.974110 8.051798 11.071926 4.902784 6.652141 28 C 6.082934 9.990751 13.539130 7.479831 8.729875 29 C 6.292520 9.413658 12.293029 6.070910 7.799645 30 C 6.769715 10.309773 13.480326 7.274458 8.771579 31 C 8.195132 11.699439 14.739945 8.498150 10.005527 32 H 2.771160 2.347927 6.063731 3.303350 4.110102 33 H 3.289689 3.892077 7.444151 2.590750 2.073111 34 H 3.410956 2.304022 6.353717 3.353835 2.059436 35 H 4.378491 4.967879 6.950272 2.520298 5.186513 36 H 4.785707 3.932321 5.456708 3.092675 5.175440 37 H 3.819330 4.623046 7.071725 3.841417 5.939487 38 H 5.213723 4.605826 6.402757 0.977092 2.440100 39 H 6.464835 4.493320 4.499086 2.320670 3.866067 40 H 6.931573 2.571329 2.608547 5.840308 5.215846 41 H 8.354731 5.195419 2.597565 4.754971 5.467244 42 H 5.869582 3.426828 6.118146 4.878687 2.132741 43 H 2.448618 6.810516 11.104252 6.191351 6.690781 44 H 8.018369 6.370888 7.118896 4.616659 3.130238 45 H 4.440943 8.692537 12.672460 7.060898 7.972042 46 H 4.900067 7.430947 10.148475 3.970016 5.991802 47 H 6.784564 10.849250 14.532723 8.520213 9.639082 48 H 7.115455 9.891013 12.413450 6.222512 8.099932 6 7 8 9 10 6 N 0.000000 7 N 5.073926 0.000000 8 N 6.943216 2.255403 0.000000 9 N 7.610275 10.646609 12.631148 0.000000 10 C 3.225506 2.977051 4.497130 10.368697 0.000000 11 C 2.494567 4.454912 5.940359 10.045561 1.562416 12 C 3.563362 2.426982 3.608746 10.397184 1.547148 13 C 4.669049 3.428173 4.405833 11.816205 1.535061 14 C 3.024800 5.381838 7.023787 10.095945 2.552083 15 C 1.297556 4.886786 6.489645 8.870036 2.556956 16 C 5.518737 4.310417 4.675751 12.915260 2.578405 17 C 5.498352 3.720731 4.735564 12.214082 2.547521 18 C 1.376898 5.975913 7.738746 6.866181 4.436938 19 C 6.849905 5.235651 5.228218 14.214377 3.868259 20 C 6.833830 4.748447 5.279679 13.569559 3.843524 21 C 6.037171 2.198829 1.322792 12.228793 3.601939 22 C 2.314202 6.469338 7.936557 7.777842 4.815236 23 C 7.395295 5.394480 5.489172 14.490004 4.333708 24 C 2.452438 6.680732 8.575462 5.396150 5.542280 25 C 6.382876 1.324002 1.353016 11.677825 4.126075 26 C 3.742255 7.863609 9.647952 4.833223 6.833434 27 C 2.826973 6.471610 8.546540 4.835884 5.595174 28 C 4.876282 8.714750 10.565429 3.510768 7.929379 29 C 4.212093 7.477446 9.566313 3.513262 6.886434 30 C 5.070274 8.547248 10.533192 2.592311 7.958375 31 C 6.465506 9.675085 11.665275 1.162982 9.275044 32 H 3.328934 4.971141 6.098463 10.937710 2.144465 33 H 2.938011 2.728767 4.164269 9.415271 2.158744 34 H 4.041585 3.302526 3.920522 11.078054 2.193747 35 H 2.791946 5.283270 7.165793 9.308220 2.826733 36 H 4.061833 5.508564 6.980826 11.058195 2.766529 37 H 3.260321 6.386792 7.984143 10.144044 3.501833 38 H 3.774985 1.925954 4.058732 9.687433 1.934129 39 H 5.269816 3.571326 4.975169 11.512419 2.705360 40 H 7.581434 6.068678 5.778689 15.052808 4.731483 41 H 7.577029 5.328195 5.871639 13.982743 4.713251 42 H 6.389055 3.228094 2.150898 12.839073 4.010034 43 H 3.357818 7.328798 8.678655 7.750392 5.835063 44 H 7.087604 2.103155 2.149015 11.834579 4.960983 45 H 4.105944 8.283230 9.911490 5.634557 7.129675 46 H 2.443904 5.723308 7.881202 5.656882 4.807873 47 H 5.843636 9.667173 11.442080 3.490777 8.910925 48 H 4.841598 7.608303 9.757046 3.495431 7.210151 11 12 13 14 15 11 C 0.000000 12 C 2.546537 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903593 3.076761 0.000000 15 C 1.505369 2.902730 3.872679 2.486452 0.000000 16 C 3.162572 3.102423 1.395454 3.836079 4.488335 17 C 3.566565 3.643393 1.396973 3.626600 4.917217 18 C 3.674546 4.435568 5.908061 4.278251 2.220475 19 C 4.441057 4.406569 2.451567 4.854432 5.825687 20 C 4.741194 4.809450 2.442182 4.683574 6.169305 21 C 4.905388 2.535112 3.622767 6.123526 5.431490 22 C 3.914640 4.577179 6.193041 4.755836 2.439170 23 C 5.071928 5.092636 2.798781 5.188215 6.527987 24 C 4.938432 5.550294 7.042408 5.329578 3.583103 25 C 5.643703 3.476755 4.235515 6.570786 6.145167 26 C 6.169792 6.694172 8.339649 6.602545 4.730935 27 C 5.215051 5.789248 7.050691 5.375187 4.117688 28 C 7.360037 7.817252 9.441132 7.677058 5.977578 29 C 6.577043 7.055001 8.319611 6.646175 5.503327 30 C 7.541241 7.980759 9.438538 7.701989 6.306682 31 C 8.915676 9.301306 10.737024 9.008138 7.717562 32 H 1.094629 2.822272 2.628048 2.152805 2.108484 33 H 2.796481 1.093103 3.465817 4.141386 2.572114 34 H 2.764694 1.090007 2.830961 4.236132 3.116174 35 H 2.164129 4.177056 3.549575 1.090838 2.741123 36 H 2.172377 4.241191 2.704826 1.093032 3.441905 37 H 2.164954 4.702915 4.016810 1.093179 2.718988 38 H 3.220661 2.405899 2.741521 3.777042 3.746631 39 H 3.751843 3.874710 2.129060 3.629617 4.942301 40 H 5.153077 5.090500 3.427545 5.634012 6.465873 41 H 5.624069 5.718026 3.427587 5.387101 7.027509 42 H 5.095847 2.875903 3.927172 6.401577 5.615628 43 H 4.949360 5.456349 7.194791 5.796480 3.499360 44 H 6.491717 4.459670 5.035289 7.286220 6.982979 45 H 6.358115 6.878695 8.610579 6.908398 4.862727 46 H 4.558422 5.182080 6.200687 4.615558 3.706006 47 H 8.301085 8.723955 10.427170 8.651773 6.875911 48 H 7.039289 7.481951 8.566461 6.976553 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640042 6.820614 0.000000 19 C 1.385138 2.783265 7.999346 0.000000 20 C 2.758234 1.391475 8.154897 2.424832 0.000000 21 C 3.755297 4.310250 6.809721 4.518650 4.996323 22 C 6.656185 7.297206 1.373578 8.007733 8.561414 23 C 2.369125 2.386963 8.649724 1.387337 1.386416 24 C 7.912740 7.799717 1.470286 9.264687 9.168535 25 C 4.894749 4.354080 7.237837 5.569216 5.086688 26 C 9.127469 9.159556 2.511588 10.493188 10.524669 27 C 8.107848 7.575977 2.480669 9.411100 8.948730 28 C 10.321197 10.152115 3.780705 11.679777 11.530574 29 C 9.427910 8.743526 3.760706 10.714181 10.106077 30 C 10.462540 9.972279 4.273898 11.786849 11.347217 31 C 11.807359 11.189351 5.703207 13.117333 12.554723 32 H 2.738672 3.843861 4.309070 3.965690 4.809854 33 H 4.138441 4.493410 3.607620 5.471459 5.750351 34 H 2.893010 4.128594 4.767389 4.172081 5.124043 35 H 4.569145 3.844869 4.088379 5.589703 4.998933 36 H 3.378521 2.996089 5.344817 4.159322 3.841986 37 H 4.550115 4.626076 4.298240 5.510570 5.572314 38 H 4.027168 2.917029 4.923163 5.084970 4.237058 39 H 3.350937 1.084173 6.612282 3.867352 2.150099 40 H 2.153212 3.866589 8.649608 1.083376 3.410834 41 H 3.842263 2.166001 8.925383 3.400320 1.084119 42 H 3.681474 4.797819 7.083104 4.371938 5.362650 43 H 7.574293 8.336887 2.219293 8.914736 9.587482 44 H 5.783219 4.907162 7.943557 6.353974 5.546866 45 H 9.253739 9.553597 2.745246 10.621319 10.892347 46 H 7.341397 6.612909 2.665625 8.600294 7.974779 47 H 11.254599 11.183738 4.657331 12.621713 12.560749 48 H 9.765418 8.823600 4.628496 10.997370 10.153495 21 22 23 24 25 21 C 0.000000 22 C 6.870188 0.000000 23 C 5.065796 8.848583 0.000000 24 C 7.792391 2.540159 9.803150 0.000000 25 C 2.088317 7.661308 5.630087 7.918503 0.000000 26 C 8.851297 3.032190 11.106271 1.402988 9.050847 27 C 7.930036 3.775241 9.758729 1.402679 7.698209 28 C 9.879561 4.415256 12.209355 2.425239 9.864198 29 C 9.060470 4.958140 10.992463 2.425382 8.634639 30 C 9.979814 5.222073 12.164124 2.803842 9.679750 31 C 11.201417 6.627847 13.434240 4.233170 10.749931 32 H 4.947335 4.214903 4.833751 5.688163 6.037774 33 H 3.205681 3.820992 6.133926 4.623928 3.869281 34 H 2.649133 4.593432 5.115243 6.025222 4.136430 35 H 6.397515 4.862014 5.743206 4.889235 6.516815 36 H 6.149974 5.780850 4.329923 6.392628 6.577039 37 H 7.006406 4.633974 5.940666 5.357988 7.590264 38 H 3.680810 5.665427 5.137784 5.606098 3.147285 39 H 4.697128 7.280236 3.374801 7.422264 4.300552 40 H 5.026405 8.506823 2.162105 9.978833 6.313522 41 H 5.784556 9.435149 2.144341 9.843362 5.558599 42 H 1.081200 6.936431 5.155731 8.182252 3.147901 43 H 7.607423 1.080565 9.819366 2.949652 8.467705 44 H 3.133650 8.481660 6.222719 8.482659 1.081334 45 H 9.022550 2.737005 11.352019 2.164310 9.449615 46 H 7.309945 4.035908 8.850453 2.145745 6.970422 47 H 10.742295 5.077363 13.201393 3.408886 10.787278 48 H 9.372442 5.899549 11.143893 3.409092 8.716670 26 27 28 29 30 26 C 0.000000 27 C 2.414217 0.000000 28 C 1.385066 2.788757 0.000000 29 C 2.788392 1.385980 2.425827 0.000000 30 C 2.412725 2.412850 1.402753 1.401692 0.000000 31 C 3.718987 3.720531 2.453146 2.454233 1.429329 32 H 6.810162 6.137408 8.077002 7.516410 8.392074 33 H 5.716554 4.913605 6.811505 6.150851 7.004242 34 H 7.061153 6.471554 8.276031 7.777625 8.598520 35 H 6.222071 4.681334 7.161956 5.866675 7.015314 36 H 7.683708 6.360635 8.741698 7.599569 8.710882 37 H 6.511006 5.556136 7.609470 6.806654 7.744297 38 H 6.936633 5.244647 7.785577 6.317963 7.521572 39 H 8.811560 7.019162 9.696242 8.094256 9.382631 40 H 11.148382 10.234060 12.384002 11.564570 12.581106 41 H 11.224407 9.493904 12.157811 10.573623 11.867278 42 H 9.172558 8.482647 10.281908 9.669582 10.513854 43 H 2.926497 4.321262 4.262380 5.322711 5.304157 44 H 9.613545 8.111336 10.314211 8.924539 10.002717 45 H 1.085160 3.403995 2.131364 3.873445 3.389584 46 H 3.392294 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408039 2.157929 48 H 3.873304 2.148697 3.408208 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792521 0.000000 33 H 8.320081 3.263550 0.000000 34 H 9.958518 2.611845 1.780343 0.000000 35 H 8.257384 3.059554 4.242073 4.737527 0.000000 36 H 9.989883 2.501014 4.711156 4.534437 1.776647 37 H 9.054111 2.478996 4.849967 4.878896 1.774640 38 H 8.686675 4.034335 2.585400 3.458185 3.474129 39 H 10.530993 4.299383 4.528271 4.585517 3.528684 40 H 13.938355 4.494630 6.149184 4.652191 6.463455 41 H 13.012028 5.787579 6.604605 6.125181 5.557293 42 H 11.782091 4.908992 3.592246 2.550532 6.832437 43 H 6.639450 5.148672 4.663699 5.376070 5.918410 44 H 10.974708 6.969635 4.762684 5.188526 7.113243 45 H 4.582563 6.843824 5.922665 7.083033 6.687666 46 H 4.600573 5.566146 4.424456 5.963686 3.823695 47 H 2.673618 8.956559 7.701396 9.117062 8.181589 48 H 2.675608 8.044564 6.640918 8.301137 6.083945 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979223 4.812335 0.000000 39 H 3.136392 4.685587 2.431611 0.000000 40 H 4.968767 6.161688 6.061815 4.950633 0.000000 41 H 4.505102 6.273834 4.788148 2.502344 4.298724 42 H 6.416409 7.182858 4.510521 5.360255 4.660081 43 H 6.816802 5.595003 6.660535 8.341624 9.345354 44 H 7.260873 8.336728 3.672706 4.689572 7.132949 45 H 7.995303 6.722528 7.465076 9.317534 11.187397 46 H 5.528213 4.943682 4.332807 5.999815 9.475941 47 H 9.728101 8.523305 8.816503 10.754370 13.287955 48 H 7.844804 7.220441 6.403084 8.068168 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240083 0.000000 43 H 10.480490 7.601246 0.000000 44 H 5.831090 4.164492 9.289989 0.000000 45 H 11.663244 9.220757 2.266858 10.095157 0.000000 46 H 8.473827 7.927287 4.788896 7.359031 4.295808 47 H 13.209504 11.097230 4.713980 11.244160 2.455381 48 H 10.517016 10.071840 6.344096 8.886209 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740819 0.0626769 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5712680569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3332 559. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000390 -0.000001600 -0.000000520 2 9 0.000000172 -0.000001280 0.000000283 3 9 -0.000000140 0.000000427 -0.000000177 4 8 -0.000000542 0.000000662 0.000000707 5 7 0.000000135 -0.000000552 0.000001438 6 7 -0.000000713 -0.000000415 0.000000117 7 7 -0.000001102 0.000000185 0.000002074 8 7 -0.000000136 -0.000001062 0.000001914 9 7 -0.000000659 0.000001073 0.000000214 10 6 0.000000049 0.000000089 -0.000000026 11 6 0.000000491 -0.000000165 -0.000000914 12 6 0.000000106 -0.000000777 0.000000178 13 6 0.000000204 0.000000049 0.000000484 14 6 -0.000000121 0.000000770 -0.000000996 15 6 0.000000460 0.000000008 -0.000001776 16 6 0.000000578 -0.000000122 -0.000000824 17 6 -0.000000296 0.000000804 -0.000000095 18 6 0.000000858 -0.000000494 -0.000000468 19 6 -0.000001008 -0.000000396 -0.000001030 20 6 0.000000047 0.000000905 0.000000061 21 6 0.000000179 -0.000000686 0.000001625 22 6 -0.000000207 -0.000000927 -0.000001149 23 6 0.000000304 0.000000181 0.000000882 24 6 0.000000003 -0.000000268 -0.000000637 25 6 0.000000498 0.000000649 0.000001774 26 6 -0.000000076 -0.000000247 -0.000001095 27 6 0.000000002 0.000000523 0.000000213 28 6 -0.000000309 -0.000000034 -0.000001044 29 6 -0.000000025 0.000000945 0.000000025 30 6 -0.000000254 0.000000432 0.000000143 31 6 0.000000789 0.000001393 -0.000000662 32 1 0.000000192 -0.000000852 -0.000000777 33 1 0.000000065 -0.000000552 0.000000588 34 1 0.000000110 -0.000001174 0.000000519 35 1 -0.000000022 0.000000847 -0.000001071 36 1 -0.000000075 0.000000533 -0.000001367 37 1 0.000000252 0.000000157 -0.000001936 38 1 -0.000000062 0.000000501 0.000000887 39 1 -0.000000194 0.000001260 0.000000233 40 1 0.000000361 -0.000000764 -0.000000198 41 1 -0.000000135 0.000001404 0.000000335 42 1 0.000000008 -0.000001519 0.000001650 43 1 0.000000327 -0.000001527 -0.000000854 44 1 -0.000000473 0.000000647 0.000002699 45 1 0.000000213 -0.000001095 -0.000000576 46 1 -0.000000211 0.000000908 -0.000000311 47 1 0.000000108 -0.000000389 -0.000000561 48 1 -0.000000140 0.000001546 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002699 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000922 RMS 0.000000184 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= -8.19D-11 DEPred=-1.01D-10 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.57D-04 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00289 0.00340 0.00384 0.00506 Eigenvalues --- 0.00745 0.00975 0.01272 0.01348 0.01489 Eigenvalues --- 0.01795 0.01835 0.01970 0.02043 0.02062 Eigenvalues --- 0.02114 0.02125 0.02133 0.02155 0.02167 Eigenvalues --- 0.02172 0.02175 0.02197 0.02203 0.02208 Eigenvalues --- 0.02231 0.02241 0.02260 0.02267 0.02285 Eigenvalues --- 0.02463 0.02506 0.02554 0.02887 0.03888 Eigenvalues --- 0.04832 0.04900 0.05497 0.05607 0.05671 Eigenvalues --- 0.05699 0.05843 0.06168 0.06530 0.06623 Eigenvalues --- 0.06954 0.08180 0.08357 0.09418 0.12467 Eigenvalues --- 0.14665 0.14825 0.15928 0.15961 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16053 0.16095 0.16227 0.17157 0.17431 Eigenvalues --- 0.17751 0.18841 0.20242 0.21951 0.22107 Eigenvalues --- 0.22607 0.22782 0.23444 0.23865 0.24122 Eigenvalues --- 0.24320 0.24609 0.24871 0.24966 0.25029 Eigenvalues --- 0.25259 0.25601 0.25861 0.26351 0.27036 Eigenvalues --- 0.27274 0.28426 0.28865 0.29737 0.30567 Eigenvalues --- 0.31907 0.32929 0.33405 0.34437 0.34486 Eigenvalues --- 0.34506 0.34574 0.34800 0.35087 0.35242 Eigenvalues --- 0.35395 0.35405 0.35475 0.35506 0.35527 Eigenvalues --- 0.35563 0.35618 0.35740 0.35949 0.36042 Eigenvalues --- 0.36454 0.41459 0.41606 0.42414 0.42443 Eigenvalues --- 0.42944 0.44223 0.44743 0.45496 0.46236 Eigenvalues --- 0.46641 0.47206 0.47481 0.47525 0.47975 Eigenvalues --- 0.48576 0.48715 0.49064 0.49896 0.52120 Eigenvalues --- 0.53095 0.53854 0.55920 0.56523 0.61259 Eigenvalues --- 0.64809 0.65950 1.27052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.51107000D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24723447D-03 Quartic linear search produced a step of -0.14296. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31027 0.00000 -0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73794 0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.53820 -0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45203 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 -0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 -0.00000 0.00000 0.00000 2.95254 R17 2.92369 -0.00000 -0.00000 0.00000 -0.00000 2.92369 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 -0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 -0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 -0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 -0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.231928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730789 2.573133 2 9 0 -3.567914 -1.090204 1.752944 3 9 0 -7.014355 -1.105422 -1.411732 4 8 0 -0.869918 0.259090 -1.274042 5 7 0 -2.106282 2.040720 0.703453 6 7 0 1.543494 -1.027875 0.242239 7 7 0 -1.797438 2.734060 -0.414127 8 7 0 -3.462393 3.760872 0.708557 9 7 0 8.630832 0.988275 -1.660672 10 6 0 -1.555181 -0.221027 -0.146512 11 6 0 -0.890265 -1.574990 0.260697 12 6 0 -1.417034 0.802584 1.005357 13 6 0 -3.035684 -0.462146 -0.472674 14 6 0 -0.804290 -2.529829 -0.933098 15 6 0 0.472510 -1.397072 0.874962 16 6 0 -3.968321 -0.881640 0.476801 17 6 0 -3.517378 -0.273653 -1.770356 18 6 0 2.644707 -0.978654 1.067319 19 6 0 -5.305814 -1.104416 0.193796 20 6 0 -4.851181 -0.484649 -2.105989 21 6 0 -3.101054 2.664963 1.355239 22 6 0 2.396622 -1.327591 2.372467 23 6 0 -5.725541 -0.896828 -1.112129 24 6 0 3.938119 -0.566815 0.502329 25 6 0 -2.640809 3.753585 -0.366431 26 6 0 5.121917 -0.609058 1.254133 27 6 0 3.997726 -0.117010 -0.824935 28 6 0 6.328519 -0.209990 0.703437 29 6 0 5.199888 0.283745 -1.386312 30 6 0 6.375416 0.240878 -0.624055 31 6 0 7.618743 0.652888 -1.196218 32 1 0 -1.537161 -2.017061 1.025099 33 1 0 -0.355820 1.022703 1.147646 34 1 0 -1.831599 0.413302 1.935255 35 1 0 -0.144047 -2.117054 -1.697051 36 1 0 -1.793272 -2.690991 -1.369745 37 1 0 -0.407343 -3.496477 -0.612057 38 1 0 -1.048422 1.217764 -1.335601 39 1 0 -2.809550 0.040280 -2.529208 40 1 0 -5.992643 -1.428005 0.966622 41 1 0 -5.212726 -0.335108 -3.117045 42 1 0 -3.517904 2.295191 2.281791 43 1 0 3.079463 -1.364604 3.209115 44 1 0 -2.653824 4.514869 -1.134259 45 1 0 5.107777 -0.963953 2.279522 46 1 0 3.082801 -0.086362 -1.406026 47 1 0 7.238784 -0.247537 1.292376 48 1 0 5.236034 0.631856 -2.413235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435147 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622033 4.273455 6.295629 0.000000 5 N 5.083375 3.611161 6.201725 2.934840 0.000000 6 N 2.562674 5.330347 8.716559 3.127291 4.790601 7 N 5.942599 4.738752 6.553858 2.779429 1.350959 8 N 7.164057 4.963347 6.386930 4.786868 2.190430 9 N 9.355742 12.836753 15.786621 9.536532 11.044562 10 C 3.867731 2.900774 5.673228 1.404073 2.478235 11 C 2.835580 3.103485 6.365688 2.391587 3.840324 12 C 3.680136 2.961050 6.388490 2.406321 1.448858 13 C 5.016763 2.372994 4.138292 2.419279 2.917430 14 C 3.915033 4.113995 6.389283 2.810449 5.026271 15 C 1.751724 4.146088 7.833721 3.027079 4.300930 16 C 5.226473 1.353649 3.590955 3.737220 3.472570 17 C 6.256469 3.617036 3.612381 2.745757 3.669773 18 C 2.539317 6.251334 9.972925 4.400747 5.641003 19 C 6.530440 2.334832 2.344533 4.867326 4.515377 20 C 7.399084 4.111548 2.355137 4.134699 4.669574 21 C 5.965381 3.804919 6.098021 4.204677 1.343159 22 C 1.713465 6.001320 10.145738 5.146346 5.865772 23 C 7.491589 3.591850 1.339521 4.993939 5.002454 24 C 3.981113 7.627483 11.131505 5.191805 6.585930 25 C 7.083240 5.367826 6.620461 4.021356 2.089085 26 C 4.708440 8.717423 12.435526 6.561055 7.718254 27 C 4.974109 8.051799 11.071911 4.902766 6.652119 28 C 6.082934 9.990777 13.539129 7.479837 8.729924 29 C 6.292519 9.413660 12.293012 6.070894 7.799628 30 C 6.769714 10.309787 13.480316 7.274455 8.771597 31 C 8.195132 11.699453 14.739934 8.498147 10.005546 32 H 2.771163 2.347930 6.063735 3.303351 4.110103 33 H 3.289685 3.892083 7.444154 2.590748 2.073110 34 H 3.410961 2.304030 6.353724 3.353834 2.059436 35 H 4.378498 4.967871 6.950247 2.520294 5.186508 36 H 4.785709 3.932310 5.456693 3.092688 5.175443 37 H 3.819334 4.623050 7.071721 3.841417 5.939488 38 H 5.213713 4.605829 6.402760 0.977092 2.440095 39 H 6.464833 4.493321 4.499085 2.320666 3.866063 40 H 6.931587 2.571327 2.608548 5.840306 5.215852 41 H 8.354732 5.195418 2.597565 4.754967 5.467244 42 H 5.869595 3.426817 6.118125 4.878676 2.132740 43 H 2.448618 6.810532 11.104259 6.191340 6.690780 44 H 8.018364 6.370898 7.118910 4.616656 3.130239 45 H 4.440944 8.692573 12.672468 7.060913 7.972121 46 H 4.900064 7.430935 10.148452 3.969981 5.991742 47 H 6.784565 10.849282 14.532726 8.520224 9.639150 48 H 7.115453 9.891007 12.413427 6.222489 8.099892 6 7 8 9 10 6 N 0.000000 7 N 5.073933 0.000000 8 N 6.943230 2.255402 0.000000 9 N 7.610275 10.646617 12.631177 0.000000 10 C 3.225510 2.977053 4.497124 10.368700 0.000000 11 C 2.494566 4.454914 5.940357 10.045560 1.562417 12 C 3.563377 2.426982 3.608746 10.397201 1.547147 13 C 4.669049 3.428180 4.405823 11.816203 1.535060 14 C 3.024793 5.381840 7.023779 10.095937 2.552082 15 C 1.297556 4.886785 6.489649 8.870035 2.556956 16 C 5.518741 4.310426 4.675745 12.915263 2.578405 17 C 5.498346 3.720737 4.735549 12.214069 2.547519 18 C 1.376899 5.975917 7.738765 6.866181 4.436941 19 C 6.849907 5.235663 5.228213 14.214377 3.868260 20 C 6.833823 4.748456 5.279664 13.569543 3.843523 21 C 6.037188 2.198828 1.322792 12.228824 3.601932 22 C 2.314201 6.469332 7.936568 7.777842 4.815235 23 C 7.395292 5.394492 5.489162 14.489994 4.333708 24 C 2.452438 6.680739 8.575487 5.396150 5.542283 25 C 6.382885 1.324002 1.353016 11.677837 4.126075 26 C 3.742252 7.863651 9.648022 4.833223 6.833448 27 C 2.826976 6.471576 8.546517 4.835885 5.595163 28 C 4.876280 8.714789 10.565497 3.510768 7.929392 29 C 4.212095 7.477416 9.566295 3.513263 6.886425 30 C 5.070274 8.547255 10.533219 2.592311 7.958378 31 C 6.465506 9.675092 11.665303 1.162981 9.275046 32 H 3.328933 4.971144 6.098461 10.937710 2.144466 33 H 2.938030 2.728762 4.164273 9.415293 2.158744 34 H 4.041602 3.302527 3.920523 11.078075 2.193748 35 H 2.791944 5.283266 7.165778 9.308216 2.826728 36 H 4.061829 5.508575 6.980820 11.058190 2.766534 37 H 3.260304 6.386794 7.984139 10.144022 3.501834 38 H 3.774983 1.925952 4.058723 9.687430 1.934129 39 H 5.269807 3.571329 4.975152 11.512402 2.705359 40 H 7.581437 6.068690 5.778685 15.052810 4.731483 41 H 7.577019 5.328204 5.871623 13.982720 4.713250 42 H 6.389075 3.228093 2.150899 12.839113 4.010023 43 H 3.357818 7.328785 8.678662 7.750390 5.835060 44 H 7.087611 2.103156 2.149015 11.834586 4.960985 45 H 4.105937 8.283299 9.911595 5.634558 7.129697 46 H 2.443909 5.723232 7.881132 5.656883 4.807847 47 H 5.843633 9.667232 11.442175 3.490776 8.910943 48 H 4.841601 7.608247 9.756995 3.495431 7.210134 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525683 2.530641 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872678 2.486451 0.000000 16 C 3.162572 3.102426 1.395453 3.836071 4.488339 17 C 3.566563 3.643393 1.396974 3.626593 4.917213 18 C 3.674545 4.435582 5.908062 4.278246 2.220476 19 C 4.441057 4.406574 2.451568 4.854422 5.825690 20 C 4.741192 4.809450 2.442182 4.683563 6.169301 21 C 4.905386 2.535113 3.622755 6.123519 5.431497 22 C 3.914640 4.577184 6.193042 4.755836 2.439171 23 C 5.071927 5.092639 2.798782 5.188204 6.527987 24 C 4.938430 5.550311 7.042408 5.329569 3.583102 25 C 5.643704 3.476756 4.235517 6.570784 6.145167 26 C 6.169787 6.694214 8.339658 6.602520 4.730932 27 C 5.215051 5.789236 7.050678 5.375198 4.117688 28 C 7.360033 7.817292 9.441139 7.677035 5.977577 29 C 6.577043 7.054993 8.319599 6.646183 5.503326 30 C 7.541239 7.980775 9.438536 7.701981 6.306681 31 C 8.915675 9.301323 10.737021 9.008130 7.717562 32 H 1.094629 2.822272 2.628052 2.152805 2.108485 33 H 2.796483 1.093103 3.465817 4.141389 2.572119 34 H 2.764698 1.090007 2.830963 4.236134 3.116183 35 H 2.164129 4.177055 3.549561 1.090838 2.741126 36 H 2.172377 4.241195 2.704824 1.093033 3.441905 37 H 2.164955 4.702917 4.016811 1.093180 2.718983 38 H 3.220660 2.405895 2.741523 3.777044 3.746624 39 H 3.751843 3.874708 2.129061 3.629614 4.942295 40 H 5.153076 5.090504 3.427545 5.634001 6.465877 41 H 5.624066 5.718026 3.427587 5.387090 7.027503 42 H 5.095841 2.875902 3.927152 6.401565 5.615637 43 H 4.949361 5.456349 7.194791 5.796483 3.499361 44 H 6.491719 4.459670 5.035294 7.286221 6.982978 45 H 6.358107 6.878758 8.610595 6.908359 4.862723 46 H 4.558425 5.182038 6.200663 4.615590 3.706007 47 H 8.301080 8.724008 10.427183 8.651741 6.875909 48 H 7.039291 7.481927 8.566442 6.976573 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640050 6.820609 0.000000 19 C 1.385139 2.783265 7.999353 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755289 4.310236 6.809744 4.518643 4.996309 22 C 6.656194 7.297202 1.373577 8.007742 8.561412 23 C 2.369124 2.386963 8.649724 1.387337 1.386417 24 C 7.912746 7.799709 1.470285 9.264691 9.168526 25 C 4.894756 4.354081 7.237845 5.569226 5.086692 26 C 9.127484 9.159555 2.511587 10.493201 10.524666 27 C 8.107841 7.575958 2.480669 9.411091 8.948711 28 C 10.321211 10.152112 3.780704 11.679787 11.530568 29 C 9.427903 8.743506 3.760705 10.714173 10.106055 30 C 10.462544 9.972268 4.273897 11.786850 11.347203 31 C 11.807363 11.189338 5.703206 13.117333 12.554708 32 H 2.738677 3.843865 4.309071 3.965694 4.809857 33 H 4.138444 4.493408 3.607637 5.471463 5.750350 34 H 2.893016 4.128596 4.767407 4.172088 5.124046 35 H 4.569130 3.844848 4.088379 5.589685 4.998908 36 H 3.378509 2.996090 5.344814 4.159307 3.841979 37 H 4.550116 4.626075 4.298226 5.510570 5.572310 38 H 4.027171 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612273 3.867352 2.150098 40 H 2.153211 3.866589 8.649617 1.083376 3.410834 41 H 3.842261 2.166000 8.925374 3.400319 1.084119 42 H 3.681456 4.797796 7.083133 4.371918 5.362625 43 H 7.574302 8.336883 2.219292 8.914747 9.587480 44 H 5.783227 4.907166 7.943562 6.353986 5.546875 45 H 9.253763 9.553602 2.745244 10.621340 10.892350 46 H 7.341378 6.612880 2.665624 8.600275 7.974752 47 H 11.254619 11.183739 4.657330 12.621729 12.560747 48 H 9.765404 8.823574 4.628496 10.997354 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.870203 0.000000 23 C 5.065786 8.848587 0.000000 24 C 7.792419 2.540159 9.803147 0.000000 25 C 2.088317 7.661307 5.630095 7.918515 0.000000 26 C 8.851367 3.032193 11.106275 1.402987 9.050901 27 C 7.930020 3.775238 9.758715 1.402679 7.698174 28 C 9.879628 4.415259 12.209356 2.425239 9.864248 29 C 9.060460 4.958137 10.992448 2.425382 8.634609 30 C 9.979844 5.222073 12.164117 2.803842 9.679762 31 C 11.201447 6.627847 13.434232 4.233171 10.749943 32 H 4.947333 4.214904 4.833755 5.688162 6.037777 33 H 3.205686 3.820995 6.133929 4.623949 3.869279 34 H 2.649135 4.593443 5.115249 6.025242 4.136432 35 H 6.397503 4.862019 5.743183 4.889232 6.516806 36 H 6.149966 5.780850 4.329910 6.392623 6.577045 37 H 7.006403 4.633969 5.940663 5.357967 7.590263 38 H 3.680801 5.665415 5.137789 5.606095 3.147280 39 H 4.697112 7.280228 3.374801 7.422251 4.300548 40 H 5.026400 8.506836 2.162105 9.978840 6.313532 41 H 5.784541 9.435144 2.144341 9.843349 5.558601 42 H 1.081200 6.936453 5.155709 8.182287 3.147902 43 H 7.607435 1.080565 9.819371 2.949651 8.467698 44 H 3.133650 8.481655 6.222731 8.482667 1.081334 45 H 9.022651 2.737012 11.352029 2.164309 9.449699 46 H 7.309887 4.035902 8.850430 2.145745 6.970342 47 H 10.742386 5.077366 13.201399 3.408886 10.787352 48 H 9.372403 5.899545 11.143871 3.409092 8.716607 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788392 1.385980 2.425826 0.000000 30 C 2.412725 2.412850 1.402753 1.401692 0.000000 31 C 3.718987 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137410 8.076998 7.516411 8.392072 33 H 5.716606 4.913592 6.811552 6.150844 7.004264 34 H 7.061199 6.471546 8.276074 7.777622 8.598540 35 H 6.222051 4.681351 7.161937 5.866688 7.015310 36 H 7.683686 6.360649 8.741678 7.599579 8.710877 37 H 6.510957 5.556145 7.609425 6.806657 7.744274 38 H 6.936648 5.244618 7.785590 6.317938 7.521568 39 H 8.811554 7.019138 9.696233 8.094231 9.382615 40 H 11.148398 10.234054 12.384016 11.564563 12.581109 41 H 11.224397 9.493880 12.157799 10.573596 11.867258 42 H 9.172636 8.482638 10.281983 9.669580 10.513892 43 H 2.926503 4.321256 4.262384 5.322706 5.304155 44 H 9.613594 8.111295 10.314257 8.924502 10.002724 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408038 2.157929 48 H 3.873304 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320103 3.263549 0.000000 34 H 9.958538 2.611846 1.780343 0.000000 35 H 8.257380 3.059554 4.242077 4.737529 0.000000 36 H 9.989878 2.501011 4.711162 4.534438 1.776647 37 H 9.054089 2.479000 4.849969 4.878901 1.774639 38 H 8.686672 4.034336 2.585394 3.458182 3.474126 39 H 10.530976 4.299387 4.528267 4.585517 3.528666 40 H 13.938358 4.494633 6.149188 4.652198 6.463437 41 H 13.012006 5.787582 6.604603 6.125184 5.557267 42 H 11.782131 4.908985 3.592254 2.550533 6.832422 43 H 6.639449 5.148674 4.663696 5.376077 5.918417 44 H 10.974715 6.969639 4.762682 5.188528 7.113235 45 H 4.582564 6.843816 5.922739 7.083099 6.687633 46 H 4.600573 5.566150 4.424408 5.963653 3.823736 47 H 2.673617 8.956554 7.701458 9.117118 8.181562 48 H 2.675608 8.044568 6.640893 8.301118 6.083970 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979238 4.812335 0.000000 39 H 3.136402 4.685586 2.431613 0.000000 40 H 4.968749 6.161687 6.061818 4.950633 0.000000 41 H 4.505098 6.273829 4.788150 2.502343 4.298724 42 H 6.416391 7.182852 4.510511 5.360233 4.660063 43 H 6.816804 5.595002 6.660518 8.341614 9.345368 44 H 7.260882 8.336728 3.672704 4.689571 7.132963 45 H 7.995267 6.722459 7.465105 9.317534 11.187420 46 H 5.528246 4.943721 4.332749 5.999782 9.475925 47 H 9.728072 8.523246 8.816527 10.754365 13.287975 48 H 7.844828 7.220462 6.403044 8.068137 11.905866 41 42 43 44 45 41 H 0.000000 42 H 6.240058 0.000000 43 H 10.480485 7.601268 0.000000 44 H 5.831097 4.164493 9.289977 0.000000 45 H 11.663240 9.220867 2.266874 10.095238 0.000000 46 H 8.473797 7.927238 4.788887 7.358944 4.295807 47 H 13.209495 11.097330 4.713987 11.244232 2.455382 48 H 10.516984 10.071810 6.344089 8.886136 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483287 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740816 0.0626769 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710541537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 -0.000000033 -0.000001063 -0.000000952 2 9 0.000000132 -0.000001098 -0.000000233 3 9 -0.000000414 0.000000371 -0.000000172 4 8 0.000000114 0.000000511 0.000000211 5 7 -0.000000518 -0.000000250 0.000001481 6 7 -0.000000273 0.000000070 -0.000000068 7 7 -0.000000045 0.000000528 0.000001782 8 7 0.000000226 -0.000000631 0.000002472 9 7 -0.000000507 0.000001148 0.000000109 10 6 -0.000000056 -0.000000205 0.000000342 11 6 0.000000149 -0.000000009 -0.000000834 12 6 0.000000214 -0.000000868 0.000000279 13 6 -0.000000226 0.000000113 -0.000000251 14 6 -0.000000032 0.000000465 -0.000001321 15 6 0.000000557 -0.000000662 -0.000001027 16 6 0.000000396 -0.000000415 0.000000049 17 6 -0.000000086 0.000000838 0.000000185 18 6 0.000000171 -0.000000450 -0.000000829 19 6 -0.000000466 -0.000000374 -0.000000508 20 6 -0.000000291 0.000000865 0.000000098 21 6 0.000000128 -0.000001165 0.000001605 22 6 0.000000256 -0.000001359 -0.000000824 23 6 0.000000605 0.000000387 0.000000290 24 6 0.000000081 -0.000000094 -0.000000570 25 6 -0.000000347 -0.000000139 0.000001789 26 6 0.000000241 -0.000000304 -0.000000837 27 6 -0.000000087 0.000000630 -0.000000300 28 6 -0.000000349 -0.000000125 -0.000000573 29 6 -0.000000005 0.000000865 0.000000051 30 6 -0.000000101 0.000000618 -0.000000308 31 6 0.000000320 0.000001175 -0.000000369 32 1 0.000000265 -0.000000702 -0.000000845 33 1 0.000000044 -0.000000566 0.000000669 34 1 0.000000022 -0.000001186 0.000000464 35 1 -0.000000046 0.000000882 -0.000001036 36 1 0.000000014 0.000000622 -0.000001269 37 1 0.000000132 0.000000277 -0.000001848 38 1 -0.000000152 0.000000725 0.000000846 39 1 -0.000000179 0.000001195 0.000000293 40 1 0.000000262 -0.000000815 -0.000000176 41 1 -0.000000182 0.000001414 0.000000256 42 1 -0.000000027 -0.000001268 0.000001542 43 1 0.000000396 -0.000001551 -0.000000856 44 1 -0.000000370 0.000000580 0.000002667 45 1 0.000000216 -0.000001021 -0.000000667 46 1 -0.000000061 0.000000890 -0.000000271 47 1 0.000000150 -0.000000373 -0.000000493 48 1 -0.000000241 0.000001527 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000097 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 21 DE= -2.68D-11 DEPred=-3.23D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 1.52D-04 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00110 0.00293 0.00332 0.00359 0.00508 Eigenvalues --- 0.00728 0.00973 0.01273 0.01402 0.01493 Eigenvalues --- 0.01794 0.01820 0.01949 0.02044 0.02062 Eigenvalues --- 0.02125 0.02130 0.02132 0.02163 0.02170 Eigenvalues --- 0.02172 0.02187 0.02202 0.02205 0.02231 Eigenvalues --- 0.02241 0.02244 0.02263 0.02269 0.02287 Eigenvalues --- 0.02463 0.02506 0.02556 0.02893 0.03894 Eigenvalues --- 0.04859 0.04916 0.05482 0.05607 0.05655 Eigenvalues --- 0.05688 0.05846 0.06171 0.06542 0.06630 Eigenvalues --- 0.06944 0.08204 0.08368 0.09424 0.12539 Eigenvalues --- 0.14697 0.15007 0.15955 0.15963 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16062 0.16118 0.16212 0.17078 0.17730 Eigenvalues --- 0.17846 0.18879 0.20171 0.21784 0.22019 Eigenvalues --- 0.22603 0.22744 0.23433 0.24008 0.24056 Eigenvalues --- 0.24236 0.24628 0.24789 0.24944 0.25015 Eigenvalues --- 0.25202 0.25661 0.25844 0.26383 0.27075 Eigenvalues --- 0.27282 0.28415 0.28949 0.29836 0.30750 Eigenvalues --- 0.31821 0.33014 0.33272 0.34438 0.34479 Eigenvalues --- 0.34507 0.34545 0.34797 0.35077 0.35226 Eigenvalues --- 0.35394 0.35406 0.35480 0.35493 0.35538 Eigenvalues --- 0.35593 0.35616 0.35690 0.35937 0.36082 Eigenvalues --- 0.36269 0.41343 0.41586 0.42393 0.42568 Eigenvalues --- 0.42962 0.44057 0.44769 0.45534 0.46233 Eigenvalues --- 0.46635 0.47164 0.47467 0.47511 0.47909 Eigenvalues --- 0.48301 0.48673 0.49153 0.49923 0.52099 Eigenvalues --- 0.53061 0.53900 0.56109 0.56573 0.61211 Eigenvalues --- 0.64709 0.65856 1.26860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.60945190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51245 0.48755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 0.00000 3.23798 R3 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 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3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D101 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D102 0.01371 -0.00000 -0.00000 -0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 -0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 0.00000 -0.00659 D113 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 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=-1.901177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730789 2.573129 2 9 0 -3.567913 -1.090214 1.752940 3 9 0 -7.014356 -1.105414 -1.411735 4 8 0 -0.869919 0.259095 -1.274040 5 7 0 -2.106284 2.040717 0.703461 6 7 0 1.543495 -1.027873 0.242236 7 7 0 -1.797440 2.734062 -0.414116 8 7 0 -3.462394 3.760869 0.708573 9 7 0 8.630836 0.988262 -1.660676 10 6 0 -1.555181 -0.221027 -0.146512 11 6 0 -0.890264 -1.574990 0.260691 12 6 0 -1.417035 0.802580 1.005360 13 6 0 -3.035684 -0.462145 -0.472675 14 6 0 -0.804289 -2.529825 -0.933108 15 6 0 0.472511 -1.397074 0.874957 16 6 0 -3.968321 -0.881643 0.476799 17 6 0 -3.517379 -0.273644 -1.770355 18 6 0 2.644707 -0.978653 1.067317 19 6 0 -5.305814 -1.104417 0.193793 20 6 0 -4.851182 -0.484639 -2.105989 21 6 0 -3.101055 2.664958 1.355250 22 6 0 2.396620 -1.327592 2.372464 23 6 0 -5.725541 -0.896822 -1.112131 24 6 0 3.938119 -0.566814 0.502328 25 6 0 -2.640812 3.753586 -0.366417 26 6 0 5.121910 -0.609019 1.254145 27 6 0 3.997735 -0.117049 -0.824949 28 6 0 6.328513 -0.209954 0.703449 29 6 0 5.199897 0.283702 -1.386327 30 6 0 6.375419 0.240873 -0.624057 31 6 0 7.618746 0.652879 -1.196221 32 1 0 -1.537159 -2.017066 1.025092 33 1 0 -0.355821 1.022699 1.147651 34 1 0 -1.831601 0.413293 1.935257 35 1 0 -0.144048 -2.117045 -1.697060 36 1 0 -1.793271 -2.690986 -1.369755 37 1 0 -0.407340 -3.496474 -0.612072 38 1 0 -1.048422 1.217769 -1.335594 39 1 0 -2.809552 0.040293 -2.529207 40 1 0 -5.992642 -1.428010 0.966618 41 1 0 -5.212728 -0.335092 -3.117044 42 1 0 -3.517904 2.295182 2.281801 43 1 0 3.079461 -1.364608 3.209112 44 1 0 -2.653827 4.514873 -1.134241 45 1 0 5.107764 -0.963879 2.279546 46 1 0 3.082815 -0.086429 -1.406051 47 1 0 7.238772 -0.247470 1.292398 48 1 0 5.236049 0.631782 -2.413260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743743 4.679034 0.000000 4 O 4.622029 4.273455 6.295630 0.000000 5 N 5.083368 3.611162 6.201722 2.934840 0.000000 6 N 2.562674 5.330347 8.716561 3.127290 4.790601 7 N 5.942592 4.738754 6.553856 2.779429 1.350959 8 N 7.164049 4.963350 6.386928 4.786868 2.190430 9 N 9.355744 12.836756 15.786623 9.536535 11.044571 10 C 3.867727 2.900774 5.673228 1.404073 2.478236 11 C 2.835579 3.103485 6.365690 2.391586 3.840324 12 C 3.680129 2.961050 6.388489 2.406321 1.448858 13 C 5.016760 2.372994 4.138292 2.419279 2.917430 14 C 3.915036 4.113995 6.389285 2.810448 5.026271 15 C 1.751724 4.146088 7.833722 3.027078 4.300930 16 C 5.226470 1.353649 3.590956 3.737220 3.472570 17 C 6.256467 3.617036 3.612381 2.745758 3.669771 18 C 2.539317 6.251333 9.972926 4.400746 5.641002 19 C 6.530437 2.334832 2.344533 4.867327 4.515376 20 C 7.399082 4.111548 2.355137 4.134700 4.669571 21 C 5.965373 3.804922 6.098019 4.204678 1.343158 22 C 1.713465 6.001318 10.145738 5.146343 5.865767 23 C 7.491587 3.591850 1.339521 4.993939 5.002452 24 C 3.981113 7.627482 11.131506 5.191804 6.585930 25 C 7.083234 5.367829 6.620458 4.021356 2.089085 26 C 4.708441 8.717418 12.435525 6.561049 7.718235 27 C 4.974109 8.051806 11.071916 4.902776 6.652145 28 C 6.082935 9.990772 13.539128 7.479832 8.729909 29 C 6.292520 9.413667 12.293017 6.070904 7.799654 30 C 6.769715 10.309789 13.480318 7.274457 8.771603 31 C 8.195134 11.699456 14.739936 8.498150 10.005554 32 H 2.771161 2.347931 6.063738 3.303351 4.110103 33 H 3.289677 3.892083 7.444153 2.590749 2.073111 34 H 3.410955 2.304030 6.353721 3.353833 2.059437 35 H 4.378502 4.967870 6.950247 2.520293 5.186507 36 H 4.785711 3.932308 5.456695 3.092688 5.175443 37 H 3.819340 4.623050 7.071724 3.841416 5.939488 38 H 5.213707 4.605829 6.402761 0.977092 2.440094 39 H 6.464831 4.493321 4.499085 2.320666 3.866060 40 H 6.931584 2.571327 2.608549 5.840306 5.215850 41 H 8.354731 5.195418 2.597565 4.754967 5.467240 42 H 5.869587 3.426821 6.118124 4.878677 2.132741 43 H 2.448618 6.810530 11.104258 6.191338 6.690776 44 H 8.018358 6.370900 7.118907 4.616657 3.130240 45 H 4.440945 8.692563 12.672466 7.060902 7.972085 46 H 4.900065 7.430948 10.148459 3.970002 5.991789 47 H 6.784565 10.849274 14.532723 8.520216 9.639125 48 H 7.115454 9.891018 12.413433 6.222504 8.099932 6 7 8 9 10 6 N 0.000000 7 N 5.073933 0.000000 8 N 6.943230 2.255401 0.000000 9 N 7.610275 10.646627 12.631187 0.000000 10 C 3.225510 2.977054 4.497124 10.368703 0.000000 11 C 2.494566 4.454914 5.940357 10.045559 1.562417 12 C 3.563377 2.426982 3.608746 10.397208 1.547147 13 C 4.669050 3.428180 4.405823 11.816205 1.535060 14 C 3.024794 5.381841 7.023779 10.095933 2.552082 15 C 1.297555 4.886785 6.489648 8.870035 2.556955 16 C 5.518742 4.310426 4.675746 12.915266 2.578405 17 C 5.498347 3.720735 4.735547 12.214072 2.547520 18 C 1.376899 5.975915 7.738762 6.866181 4.436940 19 C 6.849908 5.235663 5.228213 14.214379 3.868260 20 C 6.833825 4.748454 5.279662 13.569545 3.843523 21 C 6.037188 2.198828 1.322792 12.228834 3.601933 22 C 2.314201 6.469328 7.936562 7.777843 4.815232 23 C 7.395293 5.394490 5.489161 14.489997 4.333708 24 C 2.452437 6.680740 8.575486 5.396151 5.542283 25 C 6.382886 1.324002 1.353016 11.677849 4.126075 26 C 3.742253 7.863631 9.647997 4.833223 6.833442 27 C 2.826974 6.471604 8.546546 4.835885 5.595173 28 C 4.876280 8.714774 10.565477 3.510769 7.929387 29 C 4.212093 7.477445 9.566325 3.513263 6.886434 30 C 5.070273 8.547262 10.533225 2.592311 7.958380 31 C 6.465506 9.675101 11.665312 1.162981 9.275049 32 H 3.328932 4.971145 6.098463 10.937708 2.144467 33 H 2.938030 2.728763 4.164272 9.415301 2.158744 34 H 4.041602 3.302527 3.920523 11.078082 2.193748 35 H 2.791947 5.283265 7.165778 9.308214 2.826726 36 H 4.061830 5.508576 6.980821 11.058188 2.766534 37 H 3.260304 6.386794 7.984140 10.144015 3.501834 38 H 3.774982 1.925952 4.058723 9.687434 1.934129 39 H 5.269809 3.571326 4.975149 11.512404 2.705359 40 H 7.581438 6.068689 5.778686 15.052812 4.731483 41 H 7.577021 5.328200 5.871619 13.982722 4.713250 42 H 6.389075 3.228093 2.150899 12.839122 4.010025 43 H 3.357817 7.328782 8.678657 7.750393 5.835058 44 H 7.087612 2.103157 2.149015 11.834599 4.960986 45 H 4.105941 8.283262 9.911549 5.634558 7.129686 46 H 2.443906 5.723285 7.881186 5.656883 4.807865 47 H 5.843633 9.667205 11.442141 3.490777 8.910935 48 H 4.841598 7.608293 9.757045 3.495431 7.210148 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903594 3.076756 0.000000 15 C 1.505368 2.902734 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836071 4.488339 17 C 3.566565 3.643391 1.396974 3.626595 4.917214 18 C 3.674545 4.435581 5.908062 4.278248 2.220476 19 C 4.441058 4.406573 2.451568 4.854423 5.825691 20 C 4.741193 4.809448 2.442182 4.683566 6.169302 21 C 4.905386 2.535113 3.622755 6.123519 5.431497 22 C 3.914639 4.577180 6.193040 4.755838 2.439171 23 C 5.071928 5.092638 2.798782 5.188205 6.527987 24 C 4.938430 5.550311 7.042408 5.329570 3.583102 25 C 5.643705 3.476757 4.235517 6.570784 6.145167 26 C 6.169789 6.694200 8.339654 6.602531 4.730933 27 C 5.215049 5.789256 7.050685 5.375185 4.117687 28 C 7.360034 7.817281 9.441136 7.677042 5.977577 29 C 6.577041 7.055012 8.319606 6.646171 5.503325 30 C 7.541239 7.980780 9.438538 7.701979 6.306681 31 C 8.915675 9.301329 10.737024 9.008127 7.717562 32 H 1.094629 2.822272 2.628053 2.152805 2.108484 33 H 2.796483 1.093103 3.465817 4.141390 2.572119 34 H 2.764698 1.090007 2.830962 4.236134 3.116183 35 H 2.164129 4.177055 3.549559 1.090838 2.741127 36 H 2.172377 4.241195 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405894 2.741524 3.777044 3.746622 39 H 3.751844 3.874706 2.129061 3.629616 4.942296 40 H 5.153077 5.090502 3.427545 5.634001 6.465877 41 H 5.624068 5.718024 3.427586 5.387093 7.027504 42 H 5.095843 2.875903 3.927153 6.401566 5.615637 43 H 4.949360 5.456345 7.194790 5.796485 3.499361 44 H 6.491720 4.459671 5.035295 7.286221 6.982978 45 H 6.358111 6.878731 8.610587 6.908380 4.862726 46 H 4.558421 5.182074 6.200676 4.615565 3.706005 47 H 8.301082 8.723989 10.427177 8.651754 6.875909 48 H 7.039288 7.481956 8.566452 6.976552 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640049 6.820610 0.000000 19 C 1.385139 2.783265 7.999353 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755290 4.310234 6.809741 4.518643 4.996307 22 C 6.656192 7.297201 1.373577 8.007741 8.561411 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912746 7.799710 1.470285 9.264691 9.168527 25 C 4.894756 4.354078 7.237843 5.569225 5.086688 26 C 9.127480 9.159552 2.511588 10.493198 10.524664 27 C 8.107847 7.575965 2.480669 9.411097 8.948716 28 C 10.321207 10.152110 3.780704 11.679785 11.530567 29 C 9.427909 8.743512 3.760706 10.714178 10.106060 30 C 10.462546 9.972270 4.273898 11.786852 11.347205 31 C 11.807365 11.189341 5.703207 13.117335 12.554710 32 H 2.738678 3.843867 4.309070 3.965697 4.809860 33 H 4.138443 4.493408 3.607635 5.471462 5.750349 34 H 2.893014 4.128594 4.767406 4.172086 5.124043 35 H 4.569129 3.844848 4.088383 5.589684 4.998909 36 H 3.378509 2.996092 5.344816 4.159308 3.841983 37 H 4.550117 4.626077 4.298228 5.510572 5.572313 38 H 4.027171 2.917033 4.923155 5.084974 4.237062 39 H 3.350937 1.084173 6.612274 3.867352 2.150098 40 H 2.153211 3.866589 8.649616 1.083376 3.410834 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681457 4.797796 7.083131 4.371919 5.362624 43 H 7.574300 8.336882 2.219292 8.914746 9.587479 44 H 5.783228 4.907164 7.943560 6.353985 5.546871 45 H 9.253755 9.553597 2.745245 10.621334 10.892346 46 H 7.341390 6.612891 2.665624 8.600285 7.974760 47 H 11.254612 11.183734 4.657330 12.621725 12.560743 48 H 9.765414 8.823583 4.628496 10.997363 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065784 8.848586 0.000000 24 C 7.792419 2.540160 9.803148 0.000000 25 C 2.088318 7.661303 5.630092 7.918516 0.000000 26 C 8.851345 3.032192 11.106273 1.402987 9.050878 27 C 7.930047 3.775240 9.758720 1.402679 7.698205 28 C 9.879611 4.415259 12.209354 2.425239 9.864230 29 C 9.060487 4.958139 10.992453 2.425382 8.634641 30 C 9.979849 5.222074 12.164119 2.803842 9.679769 31 C 11.201455 6.627849 13.434234 4.233171 10.749953 32 H 4.947335 4.214903 4.833758 5.688161 6.037778 33 H 3.205686 3.820990 6.133928 4.623950 3.869280 34 H 2.649135 4.593439 5.115246 6.025243 4.136433 35 H 6.397503 4.862023 5.743183 4.889234 6.516805 36 H 6.149967 5.780851 4.329912 6.392624 6.577045 37 H 7.006404 4.633972 5.940666 5.357966 7.590264 38 H 3.680801 5.665411 5.137789 5.606093 3.147280 39 H 4.697110 7.280228 3.374801 7.422253 4.300544 40 H 5.026400 8.506833 2.162105 9.978840 6.313532 41 H 5.784538 9.435144 2.144341 9.843350 5.558596 42 H 1.081200 6.936448 5.155708 8.182288 3.147903 43 H 7.607430 1.080565 9.819370 2.949652 8.467694 44 H 3.133651 8.481651 6.222729 8.482668 1.081334 45 H 9.022610 2.737010 11.352025 2.164310 9.449657 46 H 7.309936 4.035905 8.850439 2.145745 6.970398 47 H 10.742356 5.077365 13.201395 3.408886 10.787321 48 H 9.372447 5.899548 11.143878 3.409092 8.716659 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137407 8.076998 7.516408 8.392071 33 H 5.716589 4.913616 6.811539 6.150867 7.004269 34 H 7.061186 6.471565 8.276064 7.777639 8.598545 35 H 6.222064 4.681338 7.161947 5.866676 7.015309 36 H 7.683696 6.360638 8.741686 7.599569 8.710876 37 H 6.510973 5.556123 7.609436 6.806637 7.744270 38 H 6.936635 5.244635 7.785580 6.317954 7.521570 39 H 8.811552 7.019145 9.696231 8.094238 9.382617 40 H 11.148395 10.234059 12.384013 11.564568 12.581111 41 H 11.224397 9.493885 12.157798 10.573601 11.867260 42 H 9.172615 8.482664 10.281967 9.669606 10.513897 43 H 2.926501 4.321259 4.262384 5.322710 5.304158 44 H 9.613571 8.111328 10.314239 8.924536 10.002732 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320110 3.263548 0.000000 34 H 9.958545 2.611846 1.780344 0.000000 35 H 8.257378 3.059554 4.242078 4.737528 0.000000 36 H 9.989876 2.501011 4.711163 4.534437 1.776647 37 H 9.054083 2.479001 4.849969 4.878902 1.774639 38 H 8.686675 4.034335 2.585393 3.458181 3.474124 39 H 10.530979 4.299389 4.528267 4.585515 3.528666 40 H 13.938360 4.494634 6.149187 4.652196 6.463436 41 H 13.012009 5.787585 6.604602 6.125181 5.557268 42 H 11.782138 4.908987 3.592253 2.550533 6.832423 43 H 6.639452 5.148672 4.663692 5.376074 5.918421 44 H 10.974726 6.969641 4.762683 5.188529 7.113234 45 H 4.582564 6.843819 5.922706 7.083073 6.687655 46 H 4.600573 5.566145 4.424452 5.963685 3.823707 47 H 2.673618 8.956555 7.701436 9.117101 8.181577 48 H 2.675608 8.044564 6.640927 8.301145 6.083949 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979239 4.812334 0.000000 39 H 3.136405 4.685589 2.431613 0.000000 40 H 4.968749 6.161689 6.061819 4.950633 0.000000 41 H 4.505102 6.273832 4.788151 2.502343 4.298725 42 H 6.416393 7.182854 4.510511 5.360232 4.660064 43 H 6.816805 5.595005 6.660514 8.341614 9.345366 44 H 7.260884 8.336728 3.672705 4.689568 7.132962 45 H 7.995286 6.722490 7.465082 9.317530 11.187414 46 H 5.528224 4.943682 4.332784 5.999794 9.475934 47 H 9.728085 8.523265 8.816510 10.754361 13.287969 48 H 7.844809 7.220430 6.403071 8.068146 11.905873 41 42 43 44 45 41 H 0.000000 42 H 6.240056 0.000000 43 H 10.480485 7.601263 0.000000 44 H 5.831092 4.164493 9.289974 0.000000 45 H 11.663238 9.220827 2.266868 10.095195 0.000000 46 H 8.473805 7.927283 4.788892 7.359003 4.295808 47 H 13.209493 11.097301 4.713985 11.244199 2.455381 48 H 10.516990 10.071852 6.344093 8.886193 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483287 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740818 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710715276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000184 -0.000001320 -0.000000893 2 9 0.000000173 -0.000001099 -0.000000196 3 9 -0.000000206 0.000000404 -0.000000109 4 8 0.000000033 0.000000573 0.000000194 5 7 -0.000000168 -0.000000280 0.000001294 6 7 -0.000000061 -0.000000189 -0.000000368 7 7 -0.000000094 0.000000198 0.000001610 8 7 -0.000000098 -0.000000548 0.000002289 9 7 -0.000000265 0.000001245 0.000000004 10 6 -0.000000059 -0.000000072 0.000000240 11 6 0.000000089 -0.000000159 -0.000000793 12 6 0.000000098 -0.000000711 0.000000427 13 6 -0.000000109 0.000000097 -0.000000026 14 6 -0.000000010 0.000000498 -0.000001264 15 6 0.000000256 -0.000000352 -0.000000935 16 6 0.000000205 -0.000000440 -0.000000207 17 6 -0.000000120 0.000000805 0.000000151 18 6 0.000000173 -0.000000428 -0.000000689 19 6 -0.000000211 -0.000000359 -0.000000355 20 6 -0.000000213 0.000000876 0.000000116 21 6 0.000000029 -0.000001005 0.000001670 22 6 0.000000277 -0.000001169 -0.000000838 23 6 0.000000262 0.000000331 0.000000184 24 6 0.000000001 -0.000000109 -0.000000575 25 6 -0.000000171 -0.000000077 0.000002252 26 6 0.000000171 -0.000000400 -0.000000708 27 6 -0.000000093 0.000000617 -0.000000277 28 6 -0.000000070 -0.000000131 -0.000000489 29 6 -0.000000143 0.000000946 -0.000000097 30 6 -0.000000064 0.000000611 -0.000000254 31 6 0.000000060 0.000001057 -0.000000239 32 1 0.000000206 -0.000000699 -0.000000917 33 1 -0.000000006 -0.000000586 0.000000648 34 1 0.000000074 -0.000001109 0.000000433 35 1 -0.000000025 0.000000885 -0.000001061 36 1 0.000000026 0.000000635 -0.000001253 37 1 0.000000126 0.000000293 -0.000001813 38 1 -0.000000144 0.000000707 0.000000774 39 1 -0.000000176 0.000001200 0.000000277 40 1 0.000000212 -0.000000808 -0.000000228 41 1 -0.000000201 0.000001414 0.000000235 42 1 -0.000000015 -0.000001334 0.000001582 43 1 0.000000328 -0.000001556 -0.000000892 44 1 -0.000000325 0.000000478 0.000002678 45 1 0.000000217 -0.000001005 -0.000000773 46 1 -0.000000052 0.000000908 -0.000000233 47 1 0.000000124 -0.000000376 -0.000000552 48 1 -0.000000224 0.000001544 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000725 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 0.000000044 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 22 DE= -3.32D-11 DEPred=-1.90D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.29D-05 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00115 0.00283 0.00330 0.00387 0.00508 Eigenvalues --- 0.00706 0.00970 0.01275 0.01373 0.01493 Eigenvalues --- 0.01794 0.01827 0.01961 0.02043 0.02062 Eigenvalues --- 0.02120 0.02125 0.02133 0.02162 0.02171 Eigenvalues --- 0.02173 0.02179 0.02202 0.02205 0.02214 Eigenvalues --- 0.02231 0.02242 0.02261 0.02268 0.02287 Eigenvalues --- 0.02464 0.02506 0.02567 0.02888 0.03887 Eigenvalues --- 0.04861 0.04908 0.05502 0.05608 0.05675 Eigenvalues --- 0.05697 0.05858 0.06176 0.06536 0.06673 Eigenvalues --- 0.06958 0.08165 0.08365 0.09430 0.12555 Eigenvalues --- 0.14761 0.15105 0.15957 0.15965 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16024 0.16133 0.16200 0.16956 0.17751 Eigenvalues --- 0.17838 0.18900 0.20386 0.21732 0.22019 Eigenvalues --- 0.22608 0.22731 0.23392 0.23903 0.24087 Eigenvalues --- 0.24167 0.24632 0.24786 0.24927 0.25009 Eigenvalues --- 0.25154 0.25743 0.25842 0.26348 0.27128 Eigenvalues --- 0.27272 0.28370 0.29032 0.29953 0.30766 Eigenvalues --- 0.31880 0.33009 0.33296 0.34438 0.34476 Eigenvalues --- 0.34508 0.34533 0.34803 0.35043 0.35193 Eigenvalues --- 0.35395 0.35406 0.35465 0.35494 0.35548 Eigenvalues --- 0.35568 0.35624 0.35664 0.35944 0.36090 Eigenvalues --- 0.36201 0.41269 0.41595 0.42377 0.42602 Eigenvalues --- 0.42981 0.44075 0.44744 0.45481 0.46287 Eigenvalues --- 0.46621 0.47006 0.47448 0.47508 0.47664 Eigenvalues --- 0.48305 0.48659 0.49373 0.49971 0.51981 Eigenvalues --- 0.53041 0.53925 0.56151 0.56527 0.61012 Eigenvalues --- 0.64303 0.65911 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.64176033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14692386D-03 Skip linear search -- no minimum in search direction. 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 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99089 -0.00000 0.00000 -0.00000 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3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.900202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730765 2.573138 2 9 0 -3.567915 -1.090214 1.752939 3 9 0 -7.014350 -1.105427 -1.411744 4 8 0 -0.869916 0.259101 -1.274034 5 7 0 -2.106294 2.040720 0.703462 6 7 0 1.543497 -1.027871 0.242239 7 7 0 -1.797446 2.734066 -0.414112 8 7 0 -3.462414 3.760863 0.708565 9 7 0 8.630842 0.988243 -1.660685 10 6 0 -1.555181 -0.221022 -0.146507 11 6 0 -0.890262 -1.574984 0.260698 12 6 0 -1.417041 0.802585 1.005365 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804285 -2.529820 -0.933101 15 6 0 0.472513 -1.397064 0.874963 16 6 0 -3.968320 -0.881645 0.476797 17 6 0 -3.517375 -0.273646 -1.770356 18 6 0 2.644710 -0.978646 1.067320 19 6 0 -5.305813 -1.104424 0.193788 20 6 0 -4.851177 -0.484645 -2.105993 21 6 0 -3.101073 2.664954 1.355244 22 6 0 2.396622 -1.327573 2.372470 23 6 0 -5.725537 -0.896830 -1.112137 24 6 0 3.938122 -0.566814 0.502328 25 6 0 -2.640824 3.753585 -0.366419 26 6 0 5.121919 -0.609049 1.254134 27 6 0 3.997733 -0.117025 -0.824942 28 6 0 6.328522 -0.209989 0.703436 29 6 0 5.199896 0.283721 -1.386321 30 6 0 6.375423 0.240863 -0.624061 31 6 0 7.618752 0.652864 -1.196228 32 1 0 -1.537156 -2.017060 1.025099 33 1 0 -0.355828 1.022708 1.147658 34 1 0 -1.831608 0.413298 1.935260 35 1 0 -0.144047 -2.117039 -1.697054 36 1 0 -1.793268 -2.690986 -1.369746 37 1 0 -0.407332 -3.496467 -0.612064 38 1 0 -1.048421 1.217775 -1.335588 39 1 0 -2.809547 0.040293 -2.529206 40 1 0 -5.992641 -1.428018 0.966612 41 1 0 -5.212720 -0.335100 -3.117049 42 1 0 -3.517927 2.295176 2.281793 43 1 0 3.079463 -1.364581 3.209119 44 1 0 -2.653840 4.514872 -1.134244 45 1 0 5.107777 -0.963931 2.279528 46 1 0 3.082810 -0.086383 -1.406036 47 1 0 7.238786 -0.247529 1.292377 48 1 0 5.236044 0.631820 -2.413248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622023 4.273455 6.295631 0.000000 5 N 5.083361 3.611161 6.201722 2.934840 0.000000 6 N 2.562674 5.330350 8.716560 3.127290 4.790610 7 N 5.942583 4.738754 6.553859 2.779430 1.350959 8 N 7.164043 4.963346 6.386920 4.786866 2.190430 9 N 9.355743 12.836763 15.786623 9.536538 11.044590 10 C 3.867724 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365689 2.391586 3.840324 12 C 3.680122 2.961050 6.388489 2.406321 1.448858 13 C 5.016759 2.372994 4.138292 2.419280 2.917429 14 C 3.915040 4.113992 6.389281 2.810449 5.026271 15 C 1.751724 4.146090 7.833722 3.027075 4.300932 16 C 5.226471 1.353649 3.590956 3.737220 3.472569 17 C 6.256466 3.617036 3.612382 2.745759 3.669770 18 C 2.539317 6.251338 9.972927 4.400744 5.641010 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399082 4.111548 2.355137 4.134701 4.669570 21 C 5.965368 3.804917 6.098011 4.204676 1.343159 22 C 1.713465 6.001322 10.145739 5.146339 5.865768 23 C 7.491588 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627488 11.131506 5.191804 6.585943 25 C 7.083226 5.367827 6.620455 4.021355 2.089085 26 C 4.708441 8.717428 12.435527 6.561053 7.718262 27 C 4.974109 8.051807 11.071913 4.902771 6.652144 28 C 6.082935 9.990782 13.539130 7.479836 8.729938 29 C 6.292519 9.413669 12.293014 6.070901 7.799657 30 C 6.769715 10.309795 13.480318 7.274458 8.771621 31 C 8.195133 11.699462 14.739936 8.498152 10.005572 32 H 2.771163 2.347930 6.063739 3.303351 4.110103 33 H 3.289668 3.892082 7.444153 2.590748 2.073110 34 H 3.410950 2.304029 6.353721 3.353833 2.059436 35 H 4.378506 4.967867 6.950240 2.520292 5.186506 36 H 4.785714 3.932303 5.456690 3.092693 5.175443 37 H 3.819347 4.623049 7.071722 3.841416 5.939488 38 H 5.213700 4.605829 6.402763 0.977092 2.440094 39 H 6.464829 4.493321 4.499085 2.320668 3.866059 40 H 6.931586 2.571326 2.608549 5.840306 5.215850 41 H 8.354731 5.195418 2.597564 4.754968 5.467240 42 H 5.869585 3.426814 6.118112 4.878675 2.132741 43 H 2.448619 6.810534 11.104260 6.191332 6.690774 44 H 8.018349 6.370898 7.118905 4.616656 3.130240 45 H 4.440945 8.692576 12.672469 7.060908 7.972121 46 H 4.900064 7.430945 10.148454 3.969991 5.991773 47 H 6.784565 10.849287 14.532727 8.520222 9.639161 48 H 7.115453 9.891017 12.413428 6.222498 8.099926 6 7 8 9 10 6 N 0.000000 7 N 5.073940 0.000000 8 N 6.943240 2.255401 0.000000 9 N 7.610275 10.646644 12.631215 0.000000 10 C 3.225513 2.977055 4.497121 10.368709 0.000000 11 C 2.494566 4.454915 5.940355 10.045559 1.562417 12 C 3.563386 2.426982 3.608746 10.397223 1.547147 13 C 4.669051 3.428181 4.405817 11.816208 1.535060 14 C 3.024790 5.381842 7.023775 10.095928 2.552082 15 C 1.297555 4.886785 6.489650 8.870035 2.556955 16 C 5.518743 4.310427 4.675740 12.915270 2.578405 17 C 5.498347 3.720737 4.735540 12.214072 2.547520 18 C 1.376899 5.975920 7.738773 6.866181 4.436942 19 C 6.849909 5.235665 5.228205 14.214382 3.868260 20 C 6.833824 4.748456 5.279653 13.569544 3.843523 21 C 6.037199 2.198828 1.322792 12.228860 3.601930 22 C 2.314201 6.469325 7.936566 7.777843 4.815232 23 C 7.395293 5.394493 5.489152 14.489997 4.333708 24 C 2.452437 6.680749 8.575503 5.396151 5.542286 25 C 6.382893 1.324001 1.353016 11.677872 4.126074 26 C 3.742252 7.863655 9.648034 4.833224 6.833449 27 C 2.826975 6.471600 8.546546 4.835885 5.595171 28 C 4.876279 8.714799 10.565516 3.510769 7.929395 29 C 4.212094 7.477444 9.566331 3.513263 6.886434 30 C 5.070273 8.547276 10.533249 2.592311 7.958384 31 C 6.465507 9.675117 11.665339 1.162981 9.275054 32 H 3.328932 4.971145 6.098460 10.937708 2.144467 33 H 2.938042 2.728761 4.164273 9.415319 2.158744 34 H 4.041612 3.302527 3.920523 11.078098 2.193748 35 H 2.791944 5.283265 7.165773 9.308209 2.826725 36 H 4.061828 5.508579 6.980815 11.058183 2.766535 37 H 3.260297 6.386795 7.984136 10.144003 3.501833 38 H 3.774984 1.925953 4.058722 9.687441 1.934129 39 H 5.269808 3.571328 4.975142 11.512403 2.705360 40 H 7.581439 6.068691 5.778679 15.052816 4.731482 41 H 7.577019 5.328203 5.871610 13.982719 4.713250 42 H 6.389087 3.228093 2.150899 12.839151 4.010021 43 H 3.357817 7.328776 8.678658 7.750392 5.835056 44 H 7.087619 2.103157 2.149015 11.834622 4.960985 45 H 4.105938 8.283295 9.911598 5.634558 7.129696 46 H 2.443909 5.723263 7.881167 5.656883 4.807858 47 H 5.843632 9.667238 11.442191 3.490777 8.910945 48 H 4.841600 7.608282 9.757039 3.495431 7.210145 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525683 2.530641 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902736 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488340 17 C 3.566564 3.643391 1.396974 3.626593 4.917213 18 C 3.674545 4.435588 5.908063 4.278246 2.220476 19 C 4.441057 4.406573 2.451568 4.854419 5.825692 20 C 4.741193 4.809448 2.442182 4.683562 6.169301 21 C 4.905384 2.535113 3.622749 6.123515 5.431499 22 C 3.914640 4.577181 6.193041 4.755839 2.439171 23 C 5.071927 5.092638 2.798782 5.188201 6.527987 24 C 4.938430 5.550322 7.042410 5.329566 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694222 8.339659 6.602519 4.730932 27 C 5.215051 5.789256 7.050683 5.375189 4.117687 28 C 7.360033 7.817303 9.441142 7.677031 5.977576 29 C 6.577042 7.055015 8.319605 6.646173 5.503326 30 C 7.541239 7.980794 9.438541 7.701974 6.306681 31 C 8.915675 9.301343 10.737027 9.008122 7.717562 32 H 1.094629 2.822272 2.628055 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764699 1.090007 2.830962 4.236134 3.116186 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718983 38 H 3.220659 2.405894 2.741525 3.777045 3.746620 39 H 3.751844 3.874706 2.129061 3.629615 4.942294 40 H 5.153075 5.090502 3.427544 5.633996 6.465878 41 H 5.624067 5.718024 3.427586 5.387089 7.027503 42 H 5.095841 2.875903 3.927145 6.401561 5.615641 43 H 4.949361 5.456344 7.194790 5.796487 3.499361 44 H 6.491719 4.459671 5.035293 7.286220 6.982978 45 H 6.358108 6.878759 8.610595 6.908362 4.862723 46 H 4.558424 5.182063 6.200670 4.615578 3.706007 47 H 8.301079 8.724016 10.427184 8.651739 6.875908 48 H 7.039290 7.481953 8.566449 6.976559 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820609 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755284 4.310227 6.809753 4.518636 4.996299 22 C 6.656194 7.297200 1.373577 8.007744 8.561411 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912749 7.799710 1.470285 9.264694 9.168526 25 C 4.894754 4.354074 7.237851 5.569222 5.086685 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107846 7.575961 2.480669 9.411096 8.948712 28 C 10.321214 10.152112 3.780704 11.679791 11.530568 29 C 9.427909 8.743509 3.760705 10.714178 10.106057 30 C 10.462550 9.972270 4.273897 11.786855 11.347204 31 C 11.807369 11.189341 5.703207 13.117338 12.554709 32 H 2.738679 3.843869 4.309070 3.965697 4.809861 33 H 4.138443 4.493408 3.607644 5.471462 5.750349 34 H 2.893014 4.128595 4.767415 4.172086 5.124043 35 H 4.569124 3.844842 4.088382 5.589678 4.998902 36 H 3.378504 2.996092 5.344814 4.159302 3.841980 37 H 4.550115 4.626076 4.298222 5.510570 5.572311 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150098 40 H 2.153211 3.866589 8.649619 1.083376 3.410834 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797787 7.083145 4.371908 5.362613 43 H 7.574303 8.336880 2.219292 8.914749 9.587479 44 H 5.783226 4.907161 7.943566 6.353984 5.546869 45 H 9.253764 9.553601 2.745244 10.621342 10.892349 46 H 7.341385 6.612884 2.665624 8.600280 7.974754 47 H 11.254621 11.183738 4.657330 12.621732 12.560746 48 H 9.765411 8.823577 4.628496 10.997360 10.153469 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065776 8.848587 0.000000 24 C 7.792436 2.540159 9.803148 0.000000 25 C 2.088318 7.661302 5.630089 7.918529 0.000000 26 C 8.851380 3.032193 11.106276 1.402987 9.050909 27 C 7.930048 3.775238 9.758717 1.402678 7.698202 28 C 9.879647 4.415259 12.209357 2.425239 9.864263 29 C 9.060493 4.958137 10.992450 2.425382 8.634642 30 C 9.979872 5.222073 12.164119 2.803842 9.679789 31 C 11.201480 6.627848 13.434235 4.233171 10.749975 32 H 4.947332 4.214904 4.833759 5.688161 6.037777 33 H 3.205687 3.820991 6.133928 4.623964 3.869280 34 H 2.649134 4.593443 5.115246 6.025256 4.136432 35 H 6.397499 4.862025 5.743176 4.889231 6.516802 36 H 6.149961 5.780852 4.329907 6.392620 6.577044 37 H 7.006401 4.633973 5.940664 5.357957 7.590262 38 H 3.680800 5.665406 5.137791 5.606096 3.147279 39 H 4.697104 7.280226 3.374801 7.422251 4.300541 40 H 5.026393 8.506837 2.162105 9.978842 6.313530 41 H 5.784530 9.435143 2.144341 9.843348 5.558593 42 H 1.081201 6.936457 5.155696 8.182307 3.147903 43 H 7.607433 1.080565 9.819372 2.949652 8.467690 44 H 3.133651 8.481650 6.222727 8.482680 1.081334 45 H 9.022656 2.737012 11.352030 2.164309 9.449699 46 H 7.309920 4.035903 8.850433 2.145745 6.970376 47 H 10.742402 5.077366 13.201399 3.408886 10.787364 48 H 9.372443 5.899546 11.143874 3.409092 8.716650 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137408 8.076997 7.516410 8.392071 33 H 5.716615 4.913618 6.811565 6.150872 7.004286 34 H 7.061209 6.471567 8.276087 7.777644 8.598560 35 H 6.222053 4.681343 7.161937 5.866679 7.015305 36 H 7.683685 6.360642 8.741676 7.599572 8.710872 37 H 6.510952 5.556126 7.609416 6.806636 7.744259 38 H 6.936646 5.244628 7.785591 6.317951 7.521575 39 H 8.811553 7.019140 9.696232 8.094233 9.382616 40 H 11.148400 10.234058 12.384019 11.564568 12.581114 41 H 11.224396 9.493880 12.157797 10.573596 11.867257 42 H 9.172652 8.482668 10.282005 9.669615 10.513923 43 H 2.926503 4.321256 4.262384 5.322707 5.304156 44 H 9.613602 8.111323 10.314272 8.924536 10.002751 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320127 3.263548 0.000000 34 H 9.958560 2.611846 1.780344 0.000000 35 H 8.257374 3.059554 4.242081 4.737529 0.000000 36 H 9.989872 2.501010 4.711165 4.534436 1.776647 37 H 9.054071 2.479002 4.849971 4.878902 1.774639 38 H 8.686681 4.034336 2.585392 3.458181 3.474123 39 H 10.530977 4.299391 4.528267 4.585516 3.528661 40 H 13.938363 4.494634 6.149186 4.652195 6.463430 41 H 13.012006 5.787586 6.604602 6.125181 5.557260 42 H 11.782166 4.908983 3.592256 2.550533 6.832418 43 H 6.639451 5.148674 4.663689 5.376076 5.918424 44 H 10.974748 6.969640 4.762682 5.188528 7.113231 45 H 4.582565 6.843815 5.922740 7.083103 6.687639 46 H 4.600573 5.566149 4.424440 5.963677 3.823723 47 H 2.673618 8.956552 7.701468 9.117129 8.181563 48 H 2.675608 8.044566 6.640925 8.301144 6.083957 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136408 4.685588 2.431615 0.000000 40 H 4.968741 6.161686 6.061820 4.950633 0.000000 41 H 4.505100 6.273831 4.788153 2.502343 4.298725 42 H 6.416385 7.182851 4.510510 5.360225 4.660053 43 H 6.816807 5.595008 6.660507 8.341611 9.345370 44 H 7.260884 8.336727 3.672704 4.689565 7.132961 45 H 7.995269 6.722460 7.465098 9.317532 11.187422 46 H 5.528237 4.943698 4.332766 5.999785 9.475930 47 H 9.728071 8.523239 8.816525 10.754363 13.287977 48 H 7.844817 7.220437 6.403062 8.068140 11.905871 41 42 43 44 45 41 H 0.000000 42 H 6.240046 0.000000 43 H 10.480483 7.601270 0.000000 44 H 5.831090 4.164493 9.289969 0.000000 45 H 11.663238 9.220876 2.266874 10.095237 0.000000 46 H 8.473797 7.927271 4.788888 7.358978 4.295807 47 H 13.209493 11.097349 4.713987 11.244243 2.455381 48 H 10.516983 10.071851 6.344090 8.886181 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483287 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710312635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000153 -0.000001431 -0.000000984 2 9 0.000000114 -0.000001103 -0.000000317 3 9 -0.000000182 0.000000396 -0.000000080 4 8 -0.000000044 0.000000546 0.000000157 5 7 -0.000000250 -0.000000425 0.000001516 6 7 -0.000000058 -0.000000155 -0.000000468 7 7 -0.000000100 0.000000175 0.000001443 8 7 -0.000000077 -0.000000667 0.000002323 9 7 -0.000000303 0.000001239 0.000000020 10 6 0.000000018 -0.000000113 0.000000244 11 6 0.000000083 -0.000000154 -0.000000698 12 6 0.000000102 -0.000000712 0.000000488 13 6 -0.000000086 0.000000152 -0.000000221 14 6 0.000000059 0.000000422 -0.000001321 15 6 0.000000304 -0.000000334 -0.000000775 16 6 0.000000155 -0.000000472 0.000000113 17 6 -0.000000130 0.000000791 0.000000141 18 6 0.000000014 -0.000000486 -0.000000813 19 6 -0.000000067 -0.000000372 -0.000000197 20 6 -0.000000178 0.000000887 0.000000144 21 6 0.000000030 -0.000000891 0.000001637 22 6 0.000000263 -0.000001123 -0.000000716 23 6 0.000000191 0.000000384 -0.000000048 24 6 0.000000118 -0.000000106 -0.000000489 25 6 -0.000000259 0.000000143 0.000002316 26 6 0.000000195 -0.000000409 -0.000000653 27 6 -0.000000106 0.000000637 -0.000000386 28 6 -0.000000106 -0.000000163 -0.000000332 29 6 -0.000000142 0.000000942 -0.000000164 30 6 -0.000000107 0.000000639 -0.000000327 31 6 0.000000158 0.000001074 -0.000000272 32 1 0.000000236 -0.000000648 -0.000000928 33 1 0.000000033 -0.000000597 0.000000648 34 1 0.000000088 -0.000001141 0.000000401 35 1 -0.000000033 0.000000886 -0.000001058 36 1 0.000000030 0.000000648 -0.000001246 37 1 0.000000101 0.000000314 -0.000001799 38 1 -0.000000167 0.000000724 0.000000801 39 1 -0.000000161 0.000001203 0.000000287 40 1 0.000000161 -0.000000818 -0.000000239 41 1 -0.000000210 0.000001412 0.000000245 42 1 0.000000055 -0.000001312 0.000001469 43 1 0.000000340 -0.000001555 -0.000000869 44 1 -0.000000301 0.000000482 0.000002644 45 1 0.000000205 -0.000000967 -0.000000801 46 1 -0.000000068 0.000000874 -0.000000238 47 1 0.000000142 -0.000000344 -0.000000553 48 1 -0.000000214 0.000001524 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000725 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 0.000000052 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 23 DE= -2.64D-11 DEPred=-3.90D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 6.71D-05 DXMaxT set to 2.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00108 0.00282 0.00319 0.00359 0.00511 Eigenvalues --- 0.00702 0.00971 0.01284 0.01388 0.01493 Eigenvalues --- 0.01795 0.01851 0.01960 0.02046 0.02062 Eigenvalues --- 0.02125 0.02132 0.02136 0.02164 0.02167 Eigenvalues --- 0.02172 0.02179 0.02200 0.02203 0.02213 Eigenvalues --- 0.02231 0.02242 0.02261 0.02268 0.02289 Eigenvalues --- 0.02466 0.02506 0.02564 0.02892 0.03891 Eigenvalues --- 0.04858 0.04912 0.05507 0.05610 0.05669 Eigenvalues --- 0.05694 0.05850 0.06160 0.06542 0.06668 Eigenvalues --- 0.06969 0.08165 0.08372 0.09413 0.12575 Eigenvalues --- 0.14707 0.15117 0.15922 0.15963 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16016 0.16135 0.16170 0.16919 0.17718 Eigenvalues --- 0.17903 0.18917 0.20025 0.21749 0.22016 Eigenvalues --- 0.22627 0.22729 0.23377 0.24035 0.24049 Eigenvalues --- 0.24157 0.24631 0.24772 0.24918 0.25003 Eigenvalues --- 0.25108 0.25730 0.25833 0.26308 0.27151 Eigenvalues --- 0.27333 0.28378 0.29078 0.30038 0.30759 Eigenvalues --- 0.31995 0.33013 0.33353 0.34438 0.34483 Eigenvalues --- 0.34511 0.34543 0.34802 0.35005 0.35191 Eigenvalues --- 0.35395 0.35406 0.35455 0.35493 0.35544 Eigenvalues --- 0.35553 0.35622 0.35682 0.35941 0.36066 Eigenvalues --- 0.36213 0.41250 0.41601 0.42381 0.42670 Eigenvalues --- 0.42919 0.44048 0.44783 0.45478 0.46376 Eigenvalues --- 0.46622 0.46950 0.47414 0.47510 0.47650 Eigenvalues --- 0.48290 0.48670 0.49657 0.50042 0.52118 Eigenvalues --- 0.53057 0.53987 0.56160 0.56525 0.61026 Eigenvalues --- 0.64084 0.66227 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.46098687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07822657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 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 0.000383 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.349322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730774 2.573124 2 9 0 -3.567913 -1.090228 1.752930 3 9 0 -7.014350 -1.105410 -1.411751 4 8 0 -0.869917 0.259118 -1.274031 5 7 0 -2.106297 2.040713 0.703487 6 7 0 1.543500 -1.027874 0.242229 7 7 0 -1.797457 2.734071 -0.414083 8 7 0 -3.462424 3.760851 0.708613 9 7 0 8.630852 0.988214 -1.660691 10 6 0 -1.555181 -0.221018 -0.146509 11 6 0 -0.890261 -1.574984 0.260681 12 6 0 -1.417040 0.802577 1.005374 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804283 -2.529808 -0.933127 15 6 0 0.472514 -1.397069 0.874949 16 6 0 -3.968319 -0.881647 0.476790 17 6 0 -3.517375 -0.273626 -1.770358 18 6 0 2.644709 -0.978646 1.067313 19 6 0 -5.305812 -1.104423 0.193779 20 6 0 -4.851177 -0.484622 -2.105995 21 6 0 -3.101075 2.664937 1.355281 22 6 0 2.396618 -1.327576 2.372462 23 6 0 -5.725537 -0.896817 -1.112143 24 6 0 3.938124 -0.566815 0.502324 25 6 0 -2.640839 3.753586 -0.366375 26 6 0 5.121901 -0.608944 1.254168 27 6 0 3.997756 -0.117134 -0.824981 28 6 0 6.328506 -0.209890 0.703468 29 6 0 5.199922 0.283604 -1.386362 30 6 0 6.375430 0.240849 -0.624066 31 6 0 7.618760 0.652842 -1.196233 32 1 0 -1.537155 -2.017068 1.025078 33 1 0 -0.355827 1.022701 1.147666 34 1 0 -1.831603 0.413279 1.935267 35 1 0 -0.144045 -2.117018 -1.697076 36 1 0 -1.793265 -2.690969 -1.369774 37 1 0 -0.407329 -3.496458 -0.612100 38 1 0 -1.048427 1.217792 -1.335577 39 1 0 -2.809548 0.040320 -2.529205 40 1 0 -5.992640 -1.428024 0.966601 41 1 0 -5.212721 -0.335067 -3.117050 42 1 0 -3.517923 2.295149 2.281827 43 1 0 3.079457 -1.364592 3.209112 44 1 0 -2.653861 4.514881 -1.134192 45 1 0 5.107743 -0.963730 2.279594 46 1 0 3.082848 -0.086570 -1.406102 47 1 0 7.238754 -0.247347 1.292439 48 1 0 5.236086 0.631617 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743741 4.679035 0.000000 4 O 4.622019 4.273454 6.295631 0.000000 5 N 5.083348 3.611155 6.201718 2.934841 0.000000 6 N 2.562674 5.330351 8.716562 3.127294 4.790616 7 N 5.942575 4.738747 6.553848 2.779431 1.350959 8 N 7.164028 4.963335 6.386911 4.786868 2.190430 9 N 9.355746 12.836768 15.786627 9.536545 11.044613 10 C 3.867718 2.900773 5.673228 1.404073 2.478235 11 C 2.835579 3.103485 6.365690 2.391586 3.840324 12 C 3.680110 2.961048 6.388489 2.406320 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917427 14 C 3.915044 4.113994 6.389282 2.810450 5.026271 15 C 1.751724 4.146089 7.833722 3.027076 4.300931 16 C 5.226465 1.353649 3.590956 3.737220 3.472565 17 C 6.256462 3.617036 3.612381 2.745759 3.669770 18 C 2.539318 6.251336 9.972927 4.400744 5.641007 19 C 6.530434 2.334833 2.344533 4.867327 4.515371 20 C 7.399078 4.111548 2.355137 4.134701 4.669569 21 C 5.965351 3.804908 6.098008 4.204678 1.343159 22 C 1.713465 6.001316 10.145736 5.146334 5.865756 23 C 7.491584 3.591850 1.339521 4.993940 5.002448 24 C 3.981114 7.627488 11.131507 5.191806 6.585946 25 C 7.083215 5.367816 6.620442 4.021357 2.089085 26 C 4.708441 8.717412 12.435522 6.561037 7.718211 27 C 4.974111 8.051825 11.071923 4.902800 6.652217 28 C 6.082936 9.990770 13.539126 7.479824 8.729898 29 C 6.292521 9.413687 12.293024 6.070927 7.799726 30 C 6.769717 10.309798 13.480321 7.274464 8.771636 31 C 8.195136 11.699467 14.739940 8.498159 10.005592 32 H 2.771162 2.347932 6.063739 3.303351 4.110101 33 H 3.289658 3.892082 7.444152 2.590745 2.073111 34 H 3.410934 2.304030 6.353724 3.353833 2.059436 35 H 4.378510 4.967868 6.950242 2.520294 5.186508 36 H 4.785717 3.932306 5.456692 3.092694 5.175443 37 H 3.819355 4.623051 7.071724 3.841417 5.939488 38 H 5.213696 4.605827 6.402758 0.977092 2.440096 39 H 6.464826 4.493321 4.499085 2.320669 3.866061 40 H 6.931581 2.571327 2.608549 5.840306 5.215844 41 H 8.354727 5.195418 2.597564 4.754969 5.467239 42 H 5.869564 3.426807 6.118115 4.878677 2.132741 43 H 2.448618 6.810526 11.104256 6.191329 6.690762 44 H 8.018340 6.370887 7.118888 4.616658 3.130240 45 H 4.440946 8.692548 12.672460 7.060879 7.972023 46 H 4.900067 7.430978 10.148472 3.970049 5.991905 47 H 6.784565 10.849265 14.532718 8.520201 9.639091 48 H 7.115456 9.891045 12.413444 6.222540 8.100038 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943247 2.255402 0.000000 9 N 7.610275 10.646675 12.631249 0.000000 10 C 3.225516 2.977053 4.497121 10.368716 0.000000 11 C 2.494566 4.454915 5.940354 10.045559 1.562417 12 C 3.563389 2.426982 3.608746 10.397236 1.547147 13 C 4.669053 3.428175 4.405814 11.816214 1.535060 14 C 3.024789 5.381842 7.023775 10.095920 2.552082 15 C 1.297555 4.886788 6.489649 8.870036 2.556955 16 C 5.518745 4.310419 4.675731 12.915275 2.578404 17 C 5.498349 3.720732 4.735539 12.214078 2.547520 18 C 1.376899 5.975922 7.738771 6.866182 4.436941 19 C 6.849911 5.235655 5.228195 14.214387 3.868260 20 C 6.833826 4.748448 5.279650 13.569549 3.843523 21 C 6.037203 2.198828 1.322792 12.228884 3.601930 22 C 2.314201 6.469318 7.936552 7.777846 4.815226 23 C 7.395295 5.394483 5.489144 14.490002 4.333708 24 C 2.452437 6.680759 8.575509 5.396152 5.542288 25 C 6.382903 1.324001 1.353016 11.677909 4.126073 26 C 3.742256 7.863608 9.647972 4.833224 6.833433 27 C 2.826970 6.471685 8.546635 4.835885 5.595197 28 C 4.876282 8.714764 10.565469 3.510769 7.929383 29 C 4.212091 7.477528 9.566420 3.513263 6.886457 30 C 5.070273 8.547300 10.533272 2.592311 7.958389 31 C 6.465507 9.675145 11.665368 1.162981 9.275061 32 H 3.328932 4.971143 6.098456 10.937707 2.144466 33 H 2.938046 2.728762 4.164274 9.415332 2.158744 34 H 4.041611 3.302527 3.920522 11.078106 2.193749 35 H 2.791943 5.283268 7.165775 9.308201 2.826726 36 H 4.061827 5.508578 6.980815 11.058176 2.766535 37 H 3.260294 6.386795 7.984135 10.143991 3.501834 38 H 3.774993 1.925955 4.058725 9.687459 1.934129 39 H 5.269811 3.571326 4.975145 11.512409 2.705360 40 H 7.581440 6.068681 5.778666 15.052820 4.731482 41 H 7.577022 5.328196 5.871609 13.982724 4.713250 42 H 6.389087 3.228093 2.150899 12.839169 4.010021 43 H 3.357817 7.328770 8.678644 7.750398 5.835051 44 H 7.087631 2.103157 2.149015 11.834667 4.960984 45 H 4.105947 8.283201 9.911478 5.634557 7.129667 46 H 2.443899 5.723417 7.881323 5.656884 4.807906 47 H 5.843637 9.667171 11.442103 3.490777 8.910924 48 H 4.841594 7.608416 9.757184 3.495432 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525683 2.530641 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902735 3.872678 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836069 4.488339 17 C 3.566564 3.643392 1.396974 3.626593 4.917213 18 C 3.674546 4.435584 5.908063 4.278248 2.220476 19 C 4.441058 4.406572 2.451568 4.854421 5.825692 20 C 4.741193 4.809449 2.442182 4.683563 6.169301 21 C 4.905383 2.535112 3.622749 6.123516 5.431497 22 C 3.914639 4.577169 6.193036 4.755843 2.439171 23 C 5.071928 5.092638 2.798782 5.188203 6.527987 24 C 4.938430 5.550322 7.042411 5.329567 3.583102 25 C 5.643703 3.476756 4.235508 6.570783 6.145169 26 C 6.169793 6.694180 8.339647 6.602548 4.730936 27 C 5.215045 5.789308 7.050702 5.375153 4.117685 28 C 7.360037 7.817271 9.441132 7.677053 5.977579 29 C 6.577037 7.055063 8.319622 6.646140 5.503324 30 C 7.541239 7.980802 9.438545 7.701969 6.306682 31 C 8.915674 9.301354 10.737032 9.008115 7.717562 32 H 1.094629 2.822271 2.628054 2.152805 2.108484 33 H 2.796485 1.093103 3.465816 4.141392 2.572122 34 H 2.764698 1.090007 2.830964 4.236134 3.116182 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172377 4.241195 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718983 38 H 3.220660 2.405895 2.741521 3.777046 3.746623 39 H 3.751844 3.874708 2.129061 3.629615 4.942295 40 H 5.153076 5.090501 3.427545 5.633999 6.465878 41 H 5.624067 5.718025 3.427586 5.387090 7.027503 42 H 5.095838 2.875902 3.927147 6.401561 5.615636 43 H 4.949360 5.456333 7.194785 5.796490 3.499360 44 H 6.491719 4.459671 5.035286 7.286220 6.982981 45 H 6.358120 6.878682 8.610573 6.908417 4.862732 46 H 4.558414 5.182161 6.200705 4.615507 3.706001 47 H 8.301086 8.723963 10.427167 8.651775 6.875912 48 H 7.039282 7.482030 8.566477 6.976506 6.133505 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820609 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755279 4.310229 6.809748 4.518631 4.996300 22 C 6.656189 7.297197 1.373577 8.007739 8.561407 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912750 7.799711 1.470285 9.264695 9.168528 25 C 4.894744 4.354070 7.237853 5.569210 5.086677 26 C 9.127475 9.159546 2.511588 10.493194 10.524659 27 C 8.107863 7.575977 2.480669 9.411110 8.948725 28 C 10.321204 10.152106 3.780705 11.679783 11.530563 29 C 9.427926 8.743524 3.760706 10.714192 10.106069 30 C 10.462553 9.972274 4.273898 11.786858 11.347208 31 C 11.807374 11.189346 5.703208 13.117343 12.554714 32 H 2.738679 3.843868 4.309070 3.965698 4.809861 33 H 4.138443 4.493407 3.607640 5.471462 5.750348 34 H 2.893016 4.128597 4.767407 4.172088 5.124046 35 H 4.569126 3.844843 4.088385 5.589680 4.998903 36 H 3.378506 2.996092 5.344816 4.159304 3.841981 37 H 4.550117 4.626077 4.298226 5.510572 5.572312 38 H 4.027168 2.917030 4.923157 5.084972 4.237059 39 H 3.350937 1.084173 6.612273 3.867352 2.150098 40 H 2.153211 3.866589 8.649618 1.083376 3.410834 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797792 7.083136 4.371908 5.362619 43 H 7.574296 8.336877 2.219293 8.914743 9.587475 44 H 5.783215 4.907154 7.943571 6.353969 5.546858 45 H 9.253742 9.553586 2.745247 10.621325 10.892338 46 H 7.341416 6.612912 2.665624 8.600306 7.974776 47 H 11.254604 11.183726 4.657331 12.621718 12.560737 48 H 9.765437 8.823602 4.628496 10.997382 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870186 0.000000 23 C 5.065774 8.848583 0.000000 24 C 7.792437 2.540160 9.803149 0.000000 25 C 2.088318 7.661294 5.630078 7.918539 0.000000 26 C 8.851320 3.032191 11.106269 1.402987 9.050854 27 C 7.930124 3.775242 9.758729 1.402679 7.698295 28 C 9.879600 4.415259 12.209352 2.425239 9.864222 29 C 9.060568 4.958142 10.992463 2.425383 8.634737 30 C 9.979888 5.222076 12.164123 2.803843 9.679816 31 C 11.201501 6.627851 13.434239 4.233172 10.750008 32 H 4.947328 4.214903 4.833759 5.688161 6.037774 33 H 3.205687 3.820979 6.133927 4.623964 3.869281 34 H 2.649134 4.593427 5.115249 6.025251 4.136432 35 H 6.397501 4.862029 5.743178 4.889232 6.516805 36 H 6.149961 5.780856 4.329910 6.392621 6.577043 37 H 7.006400 4.633981 5.940666 5.357958 7.590262 38 H 3.680803 5.665403 5.137786 5.606102 3.147282 39 H 4.697109 7.280223 3.374801 7.422253 4.300540 40 H 5.026386 8.506832 2.162105 9.978843 6.313516 41 H 5.784533 9.435140 2.144341 9.843350 5.558586 42 H 1.081200 6.936436 5.155700 8.182304 3.147903 43 H 7.607416 1.080565 9.819367 2.949654 8.467682 44 H 3.133651 8.481643 6.222712 8.482693 1.081334 45 H 9.022542 2.737007 11.352018 2.164310 9.449590 46 H 7.310057 4.035908 8.850455 2.145745 6.970540 47 H 10.742319 5.077364 13.201389 3.408886 10.787284 48 H 9.372565 5.899551 11.143893 3.409092 8.716801 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810163 6.137402 8.077001 7.516404 8.392071 33 H 5.716565 4.913680 6.811528 6.150927 7.004295 34 H 7.061166 6.471610 8.276053 7.777684 8.598564 35 H 6.222083 4.681304 7.161960 5.866644 7.015300 36 H 7.683712 6.360610 8.741697 7.599541 8.710868 37 H 6.510997 5.556071 7.609450 6.806586 7.744251 38 H 6.936619 5.244683 7.785572 6.318002 7.521590 39 H 8.811545 7.019157 9.696227 8.094249 9.382621 40 H 11.148391 10.234072 12.384012 11.564581 12.581117 41 H 11.224392 9.493891 12.157794 10.573607 11.867261 42 H 9.172589 8.482735 10.281955 9.669681 10.513933 43 H 2.926498 4.321265 4.262383 5.322716 5.304162 44 H 9.613549 8.111424 10.314232 8.924640 10.002783 45 H 1.085160 3.403995 2.131364 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320139 3.263549 0.000000 34 H 9.958567 2.611844 1.780344 0.000000 35 H 8.257367 3.059554 4.242080 4.737528 0.000000 36 H 9.989866 2.501010 4.711165 4.534437 1.776647 37 H 9.054061 2.479002 4.849971 4.878901 1.774639 38 H 8.686698 4.034336 2.585391 3.458182 3.474125 39 H 10.530983 4.299390 4.528266 4.585518 3.528661 40 H 13.938367 4.494635 6.149186 4.652197 6.463432 41 H 13.012011 5.787586 6.604601 6.125185 5.557262 42 H 11.782181 4.908979 3.592255 2.550532 6.832419 43 H 6.639457 5.148672 4.663679 5.376060 5.918428 44 H 10.974787 6.969637 4.762684 5.188528 7.113235 45 H 4.582564 6.843829 5.922649 7.083024 6.687694 46 H 4.600574 5.566137 4.424556 5.963759 3.823640 47 H 2.673618 8.956560 7.701406 9.117074 8.181601 48 H 2.675608 8.044556 6.641012 8.301210 6.083898 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812335 0.000000 39 H 3.136407 4.685588 2.431611 0.000000 40 H 4.968745 6.161689 6.061816 4.950633 0.000000 41 H 4.505100 6.273831 4.788148 2.502343 4.298725 42 H 6.416386 7.182849 4.510512 5.360232 4.660050 43 H 6.816809 5.595015 6.660505 8.341608 9.345364 44 H 7.260882 8.336728 3.672707 4.689563 7.132944 45 H 7.995321 6.722546 7.465047 9.317518 11.187405 46 H 5.528173 4.943593 4.332870 5.999815 9.475954 47 H 9.728106 8.523296 8.816489 10.754352 13.287963 48 H 7.844766 7.220355 6.403142 8.068165 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240053 0.000000 43 H 10.480480 7.601248 0.000000 44 H 5.831079 4.164493 9.289964 0.000000 45 H 11.663231 9.220759 2.266857 10.095128 0.000000 46 H 8.473816 7.927394 4.788899 7.359152 4.295808 47 H 13.209486 11.097264 4.713982 11.244163 2.455380 48 H 10.517000 10.071961 6.344101 8.886347 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710113855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1451 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000164 -0.000001200 -0.000000982 2 9 0.000000104 -0.000001127 -0.000000265 3 9 -0.000000225 0.000000383 -0.000000100 4 8 -0.000000087 0.000000488 0.000000091 5 7 -0.000000126 -0.000000513 0.000001313 6 7 0.000000205 -0.000000027 -0.000000519 7 7 -0.000000208 0.000000160 0.000001809 8 7 -0.000000086 -0.000000251 0.000002145 9 7 -0.000000198 0.000001280 -0.000000028 10 6 0.000000046 -0.000000018 0.000000378 11 6 0.000000107 -0.000000247 -0.000000782 12 6 0.000000084 -0.000000530 0.000000446 13 6 -0.000000130 0.000000081 -0.000000228 14 6 -0.000000015 0.000000429 -0.000001305 15 6 0.000000061 -0.000000450 -0.000000619 16 6 0.000000067 -0.000000463 -0.000000060 17 6 -0.000000049 0.000000803 0.000000215 18 6 0.000000084 -0.000000437 -0.000000575 19 6 -0.000000072 -0.000000349 -0.000000277 20 6 -0.000000307 0.000000852 0.000000147 21 6 0.000000260 -0.000001194 0.000001560 22 6 0.000000318 -0.000001221 -0.000000887 23 6 0.000000339 0.000000381 0.000000118 24 6 0.000000013 -0.000000113 -0.000000598 25 6 -0.000000305 0.000000020 0.000002245 26 6 0.000000208 -0.000000382 -0.000000687 27 6 -0.000000071 0.000000625 -0.000000310 28 6 -0.000000063 -0.000000189 -0.000000443 29 6 -0.000000133 0.000000982 -0.000000073 30 6 -0.000000048 0.000000642 -0.000000326 31 6 -0.000000116 0.000000989 -0.000000149 32 1 0.000000253 -0.000000679 -0.000000934 33 1 -0.000000010 -0.000000585 0.000000681 34 1 0.000000095 -0.000001144 0.000000398 35 1 -0.000000005 0.000000908 -0.000001099 36 1 0.000000036 0.000000655 -0.000001252 37 1 0.000000109 0.000000303 -0.000001798 38 1 -0.000000108 0.000000706 0.000000816 39 1 -0.000000149 0.000001197 0.000000281 40 1 0.000000190 -0.000000812 -0.000000253 41 1 -0.000000209 0.000001414 0.000000220 42 1 -0.000000063 -0.000001340 0.000001602 43 1 0.000000296 -0.000001582 -0.000000963 44 1 -0.000000322 0.000000490 0.000002666 45 1 0.000000220 -0.000001036 -0.000000804 46 1 -0.000000040 0.000000938 -0.000000225 47 1 0.000000118 -0.000000393 -0.000000569 48 1 -0.000000232 0.000001556 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000727 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 0.000000066 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 24 DE= 3.82D-11 DEPred=-2.35D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.93D-04 DXMaxT set to 1.32D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00128 0.00278 0.00321 0.00378 0.00505 Eigenvalues --- 0.00684 0.00969 0.01282 0.01383 0.01491 Eigenvalues --- 0.01795 0.01843 0.01949 0.02044 0.02062 Eigenvalues --- 0.02125 0.02132 0.02142 0.02161 0.02172 Eigenvalues --- 0.02176 0.02185 0.02202 0.02210 0.02231 Eigenvalues --- 0.02236 0.02243 0.02261 0.02268 0.02290 Eigenvalues --- 0.02469 0.02506 0.02567 0.02890 0.03886 Eigenvalues --- 0.04839 0.04895 0.05511 0.05608 0.05671 Eigenvalues --- 0.05700 0.05852 0.06167 0.06538 0.06664 Eigenvalues --- 0.06964 0.08135 0.08362 0.09398 0.12570 Eigenvalues --- 0.14618 0.15085 0.15782 0.15962 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16018 0.16122 0.16161 0.16870 0.17697 Eigenvalues --- 0.17827 0.18892 0.20197 0.21712 0.22017 Eigenvalues --- 0.22605 0.22724 0.23330 0.23926 0.24066 Eigenvalues --- 0.24147 0.24626 0.24795 0.24908 0.25005 Eigenvalues --- 0.25098 0.25731 0.25827 0.26300 0.27115 Eigenvalues --- 0.27401 0.28371 0.29141 0.30123 0.30669 Eigenvalues --- 0.32046 0.32983 0.33420 0.34437 0.34479 Eigenvalues --- 0.34511 0.34529 0.34808 0.34941 0.35157 Eigenvalues --- 0.35397 0.35406 0.35436 0.35491 0.35535 Eigenvalues --- 0.35559 0.35625 0.35679 0.35955 0.36029 Eigenvalues --- 0.36250 0.41107 0.41584 0.42365 0.42650 Eigenvalues --- 0.42875 0.44004 0.44756 0.45462 0.46374 Eigenvalues --- 0.46620 0.46875 0.47463 0.47510 0.47616 Eigenvalues --- 0.48288 0.48654 0.49640 0.50063 0.51963 Eigenvalues --- 0.53078 0.53946 0.55949 0.56482 0.60987 Eigenvalues --- 0.63803 0.66249 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.81965587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42127 0.57873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 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3.14027 -0.00000 0.00000 -0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.994162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730769 2.573131 2 9 0 -3.567914 -1.090223 1.752936 3 9 0 -7.014352 -1.105419 -1.411744 4 8 0 -0.869918 0.259106 -1.274034 5 7 0 -2.106295 2.040716 0.703471 6 7 0 1.543498 -1.027872 0.242235 7 7 0 -1.797451 2.734067 -0.414103 8 7 0 -3.462414 3.760862 0.708584 9 7 0 8.630847 0.988233 -1.660685 10 6 0 -1.555182 -0.221022 -0.146509 11 6 0 -0.890261 -1.574985 0.260690 12 6 0 -1.417042 0.802581 1.005367 13 6 0 -3.035684 -0.462143 -0.472676 14 6 0 -0.804283 -2.529815 -0.933113 15 6 0 0.472514 -1.397066 0.874956 16 6 0 -3.968320 -0.881648 0.476795 17 6 0 -3.517377 -0.273638 -1.770356 18 6 0 2.644709 -0.978646 1.067317 19 6 0 -5.305813 -1.104425 0.193786 20 6 0 -4.851180 -0.484635 -2.105992 21 6 0 -3.101071 2.664950 1.355259 22 6 0 2.396621 -1.327575 2.372466 23 6 0 -5.725538 -0.896825 -1.112137 24 6 0 3.938123 -0.566814 0.502326 25 6 0 -2.640828 3.753586 -0.366403 26 6 0 5.121912 -0.609005 1.254149 27 6 0 3.997743 -0.117070 -0.824958 28 6 0 6.328516 -0.209948 0.703450 29 6 0 5.199907 0.283674 -1.386337 30 6 0 6.375427 0.240858 -0.624062 31 6 0 7.618756 0.652856 -1.196228 32 1 0 -1.537154 -2.017066 1.025089 33 1 0 -0.355829 1.022704 1.147661 34 1 0 -1.831608 0.413290 1.935261 35 1 0 -0.144045 -2.117030 -1.697065 36 1 0 -1.793266 -2.690979 -1.369759 37 1 0 -0.407330 -3.496463 -0.612082 38 1 0 -1.048424 1.217780 -1.335584 39 1 0 -2.809549 0.040304 -2.529205 40 1 0 -5.992641 -1.428023 0.966609 41 1 0 -5.212724 -0.335084 -3.117047 42 1 0 -3.517923 2.295170 2.281807 43 1 0 3.079460 -1.364586 3.209115 44 1 0 -2.653846 4.514876 -1.134225 45 1 0 5.107762 -0.963847 2.279556 46 1 0 3.082826 -0.086460 -1.406064 47 1 0 7.238772 -0.247454 1.292404 48 1 0 5.236063 0.631737 -2.413276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622021 4.273455 6.295631 0.000000 5 N 5.083356 3.611162 6.201719 2.934840 0.000000 6 N 2.562673 5.330351 8.716563 3.127293 4.790612 7 N 5.942580 4.738754 6.553854 2.779430 1.350959 8 N 7.164037 4.963348 6.386920 4.786868 2.190430 9 N 9.355744 12.836766 15.786627 9.536543 11.044600 10 C 3.867721 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103485 6.365691 2.391586 3.840325 12 C 3.680117 2.961050 6.388488 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917429 14 C 3.915042 4.113993 6.389284 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027076 4.300932 16 C 5.226467 1.353649 3.590956 3.737220 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669769 18 C 2.539318 6.251337 9.972928 4.400745 5.641009 19 C 6.530436 2.334832 2.344533 4.867327 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965361 3.804919 6.098012 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146338 5.865764 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627488 11.131508 5.191807 6.585945 25 C 7.083221 5.367827 6.620452 4.021356 2.089085 26 C 4.708441 8.717421 12.435526 6.561048 7.718241 27 C 4.974110 8.051815 11.071920 4.902785 6.652174 28 C 6.082935 9.990777 13.539130 7.479833 8.729921 29 C 6.292520 9.413677 12.293021 6.070914 7.799686 30 C 6.769716 10.309797 13.480322 7.274463 8.771627 31 C 8.195134 11.699465 14.739940 8.498157 10.005581 32 H 2.771162 2.347932 6.063741 3.303351 4.110104 33 H 3.289664 3.892083 7.444152 2.590748 2.073110 34 H 3.410945 2.304029 6.353720 3.353833 2.059436 35 H 4.378508 4.967868 6.950243 2.520291 5.186506 36 H 4.785716 3.932305 5.456694 3.092691 5.175443 37 H 3.819351 4.623050 7.071725 3.841415 5.939488 38 H 5.213697 4.605829 6.402761 0.977092 2.440094 39 H 6.464828 4.493321 4.499085 2.320668 3.866058 40 H 6.931583 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869577 3.426819 6.118116 4.878677 2.132741 43 H 2.448619 6.810530 11.104259 6.191332 6.690770 44 H 8.018345 6.370899 7.118901 4.616657 3.130240 45 H 4.440945 8.692563 12.672466 7.060898 7.972081 46 H 4.900066 7.430960 10.148464 3.970017 5.991828 47 H 6.784565 10.849278 14.532725 8.520215 9.639132 48 H 7.115454 9.891030 12.413438 6.222518 8.099973 6 7 8 9 10 6 N 0.000000 7 N 5.073944 0.000000 8 N 6.943242 2.255401 0.000000 9 N 7.610275 10.646657 12.631226 0.000000 10 C 3.225515 2.977054 4.497123 10.368713 0.000000 11 C 2.494566 4.454915 5.940357 10.045560 1.562417 12 C 3.563387 2.426982 3.608746 10.397229 1.547147 13 C 4.669053 3.428179 4.405820 11.816213 1.535060 14 C 3.024790 5.381841 7.023777 10.095925 2.552082 15 C 1.297555 4.886785 6.489650 8.870036 2.556955 16 C 5.518745 4.310425 4.675742 12.915273 2.578405 17 C 5.498349 3.720734 4.735541 12.214077 2.547520 18 C 1.376899 5.975921 7.738771 6.866182 4.436942 19 C 6.849910 5.235662 5.228207 14.214386 3.868260 20 C 6.833826 4.748451 5.279654 13.569549 3.843523 21 C 6.037200 2.198828 1.322792 12.228868 3.601932 22 C 2.314201 6.469323 7.936559 7.777844 4.815230 23 C 7.395295 5.394488 5.489153 14.490001 4.333708 24 C 2.452437 6.680753 8.575503 5.396151 5.542288 25 C 6.382897 1.324001 1.353016 11.677885 4.126075 26 C 3.742254 7.863636 9.648006 4.833224 6.833443 27 C 2.826973 6.471635 8.546581 4.835885 5.595183 28 C 4.876281 8.714785 10.565493 3.510770 7.929391 29 C 4.212093 7.477479 9.566365 3.513263 6.886445 30 C 5.070274 8.547286 10.533256 2.592311 7.958388 31 C 6.465507 9.675128 11.665348 1.162981 9.275059 32 H 3.328932 4.971146 6.098462 10.937708 2.144467 33 H 2.938044 2.728762 4.164272 9.415325 2.158745 34 H 4.041613 3.302527 3.920523 11.078103 2.193748 35 H 2.791944 5.283264 7.165774 9.308206 2.826725 36 H 4.061828 5.508577 6.980817 11.058181 2.766534 37 H 3.260296 6.386794 7.984138 10.143998 3.501833 38 H 3.774987 1.925953 4.058723 9.687449 1.934129 39 H 5.269810 3.571325 4.975144 11.512409 2.705360 40 H 7.581440 6.068688 5.778680 15.052819 4.731482 41 H 7.577022 5.328198 5.871611 13.982725 4.713250 42 H 6.389088 3.228093 2.150899 12.839156 4.010024 43 H 3.357817 7.328774 8.678651 7.750394 5.835054 44 H 7.087622 2.103157 2.149015 11.834638 4.960986 45 H 4.105941 8.283256 9.911546 5.634558 7.129684 46 H 2.443906 5.723326 7.881230 5.656883 4.807880 47 H 5.843634 9.667210 11.442151 3.490778 8.910937 48 H 4.841598 7.608337 9.757096 3.495431 7.210162 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836069 4.488340 17 C 3.566565 3.643390 1.396974 3.626594 4.917214 18 C 3.674546 4.435587 5.908064 4.278247 2.220476 19 C 4.441059 4.406572 2.451568 4.854422 5.825692 20 C 4.741194 4.809447 2.442182 4.683565 6.169302 21 C 4.905386 2.535113 3.622752 6.123517 5.431498 22 C 3.914640 4.577177 6.193039 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550323 7.042412 5.329566 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694205 8.339655 6.602531 4.730933 27 C 5.215049 5.789279 7.050693 5.375174 4.117687 28 C 7.360034 7.817291 9.441139 7.677040 5.977577 29 C 6.577041 7.055036 8.319614 6.646159 5.503325 30 C 7.541239 7.980798 9.438544 7.701972 6.306682 31 C 8.915675 9.301349 10.737031 9.008119 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141392 2.572121 34 H 2.764699 1.090007 2.830962 4.236135 3.116186 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172377 4.241195 2.704823 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777044 3.746620 39 H 3.751845 3.874706 2.129061 3.629616 4.942295 40 H 5.153076 5.090501 3.427544 5.633999 6.465878 41 H 5.624068 5.718023 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927150 6.401565 5.615640 43 H 4.949361 5.456341 7.194788 5.796489 3.499361 44 H 6.491720 4.459672 5.035292 7.286220 6.982979 45 H 6.358112 6.878728 8.610586 6.908385 4.862727 46 H 4.558421 5.182105 6.200687 4.615549 3.706005 47 H 8.301082 8.723995 10.427178 8.651754 6.875910 48 H 7.039287 7.481986 8.566463 6.976537 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820611 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310229 6.809750 4.518638 4.996300 22 C 6.656192 7.297200 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264695 9.168528 25 C 4.894754 4.354073 7.237850 5.569221 5.086683 26 C 9.127482 9.159553 2.511587 10.493200 10.524664 27 C 8.107855 7.575970 2.480669 9.411103 8.948720 28 C 10.321210 10.152112 3.780704 11.679788 11.530568 29 C 9.427918 8.743518 3.760706 10.714185 10.106065 30 C 10.462552 9.972274 4.273898 11.786858 11.347208 31 C 11.807373 11.189346 5.703208 13.117342 12.554714 32 H 2.738680 3.843870 4.309070 3.965699 4.809863 33 H 4.138443 4.493408 3.607643 5.471462 5.750348 34 H 2.893014 4.128594 4.767414 4.172085 5.124042 35 H 4.569126 3.844845 4.088383 5.589681 4.998905 36 H 3.378506 2.996093 5.344815 4.159305 3.841982 37 H 4.550117 4.626078 4.298224 5.510573 5.572314 38 H 4.027171 2.917033 4.923155 5.084975 4.237062 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866590 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681453 4.797791 7.083141 4.371913 5.362618 43 H 7.574300 8.336880 2.219292 8.914746 9.587478 44 H 5.783226 4.907160 7.943567 6.353982 5.546865 45 H 9.253755 9.553596 2.745245 10.621334 10.892346 46 H 7.341400 6.612899 2.665625 8.600293 7.974766 47 H 11.254615 11.183735 4.657330 12.621727 12.560744 48 H 9.765424 8.823591 4.628496 10.997371 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065778 8.848586 0.000000 24 C 7.792435 2.540160 9.803150 0.000000 25 C 2.088318 7.661298 5.630087 7.918532 0.000000 26 C 8.851353 3.032192 11.106274 1.402987 9.050885 27 C 7.930079 3.775240 9.758724 1.402679 7.698239 28 C 9.879626 4.415258 12.209356 2.425239 9.864244 29 C 9.060523 4.958139 10.992458 2.425382 8.634680 30 C 9.979877 5.222074 12.164123 2.803843 9.679798 31 C 11.201487 6.627850 13.434239 4.233172 10.749986 32 H 4.947334 4.214903 4.833760 5.688161 6.037778 33 H 3.205686 3.820987 6.133927 4.623965 3.869280 34 H 2.649134 4.593439 5.115245 6.025256 4.136432 35 H 6.397500 4.862027 5.743179 4.889231 6.516802 36 H 6.149963 5.780854 4.329911 6.392620 6.577044 37 H 7.006403 4.633977 5.940666 5.357958 7.590263 38 H 3.680801 5.665404 5.137789 5.606099 3.147280 39 H 4.697106 7.280225 3.374801 7.422254 4.300540 40 H 5.026395 8.506834 2.162106 9.978843 6.313528 41 H 5.784531 9.435143 2.144341 9.843351 5.558590 42 H 1.081201 6.936448 5.155701 8.182305 3.147903 43 H 7.607425 1.080565 9.819370 2.949653 8.467687 44 H 3.133651 8.481646 6.222724 8.482684 1.081334 45 H 9.022607 2.737009 11.352025 2.164310 9.449652 46 H 7.309976 4.035906 8.850445 2.145745 6.970442 47 H 10.742366 5.077365 13.201396 3.408886 10.787329 48 H 9.372492 5.899548 11.143885 3.409092 8.716710 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137406 8.076998 7.516407 8.392071 33 H 5.716595 4.913645 6.811551 6.150896 7.004291 34 H 7.061193 6.471587 8.276074 7.777662 8.598563 35 H 6.222066 4.681327 7.161947 5.866665 7.015303 36 H 7.683696 6.360629 8.741685 7.599559 8.710870 37 H 6.510971 5.556103 7.609430 6.806616 7.744256 38 H 6.936635 5.244652 7.785584 6.317973 7.521582 39 H 8.811552 7.019149 9.696232 8.094243 9.382621 40 H 11.148396 10.234065 12.384016 11.564575 12.581116 41 H 11.224397 9.493888 12.157799 10.573604 11.867262 42 H 9.172625 8.482695 10.281983 9.669641 10.513926 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613578 8.111363 10.314253 8.924577 10.002762 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320133 3.263549 0.000000 34 H 9.958565 2.611847 1.780344 0.000000 35 H 8.257372 3.059554 4.242081 4.737529 0.000000 36 H 9.989870 2.501010 4.711165 4.534437 1.776647 37 H 9.054067 2.479002 4.849971 4.878903 1.774639 38 H 8.686690 4.034336 2.585392 3.458181 3.474122 39 H 10.530983 4.299391 4.528267 4.585515 3.528662 40 H 13.938366 4.494636 6.149186 4.652194 6.463432 41 H 13.012012 5.787588 6.604601 6.125180 5.557264 42 H 11.782170 4.908987 3.592254 2.550533 6.832421 43 H 6.639453 5.148673 4.663685 5.376071 5.918426 44 H 10.974761 6.969641 4.762683 5.188528 7.113231 45 H 4.582564 6.843820 5.922702 7.083072 6.687662 46 H 4.600573 5.566145 4.424490 5.963713 3.823689 47 H 2.673619 8.956555 7.701443 9.117108 8.181579 48 H 2.675608 8.044562 6.640963 8.301173 6.083933 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812333 0.000000 39 H 3.136407 4.685589 2.431613 0.000000 40 H 4.968745 6.161689 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416390 7.182854 4.510511 5.360228 4.660058 43 H 6.816808 5.595012 6.660506 8.341611 9.345366 44 H 7.260883 8.336727 3.672705 4.689564 7.132959 45 H 7.995291 6.722496 7.465077 9.317528 11.187414 46 H 5.528211 4.943655 4.332810 5.999801 9.475942 47 H 9.728085 8.523263 8.816511 10.754361 13.287971 48 H 7.844796 7.220403 6.403096 8.068154 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240050 0.000000 43 H 10.480483 7.601261 0.000000 44 H 5.831086 4.164493 9.289967 0.000000 45 H 11.663237 9.220826 2.266866 10.095190 0.000000 46 H 8.473809 7.927322 4.788893 7.359048 4.295808 47 H 13.209493 11.097312 4.713984 11.244208 2.455380 48 H 10.516995 10.071895 6.344094 8.886247 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740822 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708134761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2286 1878. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2898 1268. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000246 -0.000001360 -0.000000890 2 9 0.000000165 -0.000001107 -0.000000299 3 9 -0.000000091 0.000000409 -0.000000056 4 8 -0.000000076 0.000000620 0.000000225 5 7 -0.000000195 -0.000000423 0.000001420 6 7 -0.000000003 -0.000000104 -0.000000610 7 7 -0.000000074 0.000000141 0.000001511 8 7 -0.000000166 -0.000000663 0.000002427 9 7 -0.000000189 0.000001268 -0.000000026 10 6 -0.000000033 -0.000000006 0.000000073 11 6 0.000000072 -0.000000214 -0.000000726 12 6 0.000000052 -0.000000677 0.000000548 13 6 -0.000000064 0.000000113 -0.000000032 14 6 0.000000052 0.000000466 -0.000001285 15 6 0.000000213 -0.000000403 -0.000000775 16 6 0.000000136 -0.000000440 -0.000000103 17 6 -0.000000111 0.000000774 0.000000170 18 6 0.000000058 -0.000000478 -0.000000729 19 6 0.000000033 -0.000000368 -0.000000149 20 6 -0.000000106 0.000000899 0.000000127 21 6 -0.000000037 -0.000000862 0.000001679 22 6 0.000000218 -0.000001156 -0.000000743 23 6 -0.000000008 0.000000328 -0.000000038 24 6 0.000000116 -0.000000083 -0.000000498 25 6 -0.000000163 0.000000074 0.000002217 26 6 0.000000155 -0.000000425 -0.000000619 27 6 -0.000000081 0.000000619 -0.000000349 28 6 0.000000019 -0.000000092 -0.000000476 29 6 -0.000000066 0.000000966 -0.000000171 30 6 -0.000000038 0.000000636 -0.000000303 31 6 -0.000000136 0.000000982 -0.000000135 32 1 0.000000181 -0.000000641 -0.000000921 33 1 0.000000040 -0.000000621 0.000000632 34 1 0.000000114 -0.000001124 0.000000401 35 1 -0.000000035 0.000000881 -0.000001054 36 1 0.000000040 0.000000649 -0.000001243 37 1 0.000000110 0.000000312 -0.000001784 38 1 -0.000000142 0.000000670 0.000000776 39 1 -0.000000186 0.000001204 0.000000285 40 1 0.000000135 -0.000000811 -0.000000273 41 1 -0.000000219 0.000001411 0.000000237 42 1 0.000000072 -0.000001354 0.000001458 43 1 0.000000298 -0.000001567 -0.000000894 44 1 -0.000000294 0.000000490 0.000002631 45 1 0.000000201 -0.000000973 -0.000000838 46 1 -0.000000098 0.000000880 -0.000000221 47 1 0.000000102 -0.000000354 -0.000000589 48 1 -0.000000213 0.000001515 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002631 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000026 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 25 DE= -5.91D-12 DEPred=-2.99D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 1.13D-04 DXMaxT set to 1.32D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00266 0.00306 0.00353 0.00519 Eigenvalues --- 0.00678 0.00971 0.01288 0.01388 0.01492 Eigenvalues --- 0.01795 0.01863 0.01961 0.02046 0.02062 Eigenvalues --- 0.02126 0.02132 0.02143 0.02165 0.02172 Eigenvalues --- 0.02176 0.02180 0.02202 0.02207 0.02216 Eigenvalues --- 0.02231 0.02242 0.02261 0.02268 0.02292 Eigenvalues --- 0.02464 0.02506 0.02569 0.02892 0.03894 Eigenvalues --- 0.04862 0.04908 0.05516 0.05610 0.05673 Eigenvalues --- 0.05704 0.05852 0.06142 0.06547 0.06694 Eigenvalues --- 0.06972 0.08152 0.08369 0.09379 0.12593 Eigenvalues --- 0.14593 0.15210 0.15798 0.15965 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16019 0.16119 0.16193 0.16849 0.17726 Eigenvalues --- 0.17913 0.18900 0.19920 0.21844 0.22019 Eigenvalues --- 0.22661 0.22742 0.23337 0.24001 0.24085 Eigenvalues --- 0.24189 0.24621 0.24764 0.24909 0.25005 Eigenvalues --- 0.25100 0.25719 0.25831 0.26342 0.27169 Eigenvalues --- 0.27478 0.28361 0.29164 0.30194 0.30730 Eigenvalues --- 0.32123 0.33037 0.33433 0.34437 0.34490 Eigenvalues --- 0.34517 0.34559 0.34806 0.34954 0.35177 Eigenvalues --- 0.35397 0.35406 0.35431 0.35491 0.35531 Eigenvalues --- 0.35564 0.35626 0.35712 0.35959 0.36039 Eigenvalues --- 0.36238 0.41079 0.41583 0.42378 0.42756 Eigenvalues --- 0.42908 0.44033 0.44843 0.45472 0.46394 Eigenvalues --- 0.46622 0.46918 0.47432 0.47512 0.47635 Eigenvalues --- 0.48288 0.48668 0.49926 0.50177 0.52181 Eigenvalues --- 0.53096 0.54023 0.56039 0.56532 0.61069 Eigenvalues --- 0.63746 0.66594 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.22832056D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72907 0.27093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 -0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 -0.00000 1.85509 A18 1.91881 0.00000 -0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 0.00000 -0.00000 1.92076 A33 1.90040 0.00000 -0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 -0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19181 A39 2.08297 0.00000 -0.00000 0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 -0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 -0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 -0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 -0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 -0.00000 0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 -0.00000 0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 -0.00000 0.00000 -0.00000 2.08383 A65 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 0.00000 2.00376 A67 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A71 2.07290 0.00000 -0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 -0.00000 0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 -0.00000 0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 0.00000 2.09787 A84 3.14063 0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 -0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 -0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 -0.00000 -2.79056 D6 -0.71127 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0.00493 -0.00000 -0.00000 0.00000 -0.00000 0.00493 D25 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D26 0.00789 -0.00000 -0.00000 0.00000 0.00000 0.00789 D27 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90782 -0.00000 -0.00000 -0.00000 -0.00000 -0.90783 D31 1.25810 -0.00000 -0.00000 -0.00000 -0.00000 1.25810 D32 -2.97603 -0.00000 -0.00000 -0.00000 -0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00000 -0.00000 -0.00000 -2.97807 D34 -0.81214 -0.00000 -0.00000 -0.00000 -0.00000 -0.81215 D35 1.23691 -0.00000 -0.00000 -0.00000 -0.00000 1.23691 D36 1.18838 0.00000 -0.00000 -0.00000 -0.00000 1.18837 D37 -2.92888 0.00000 -0.00000 -0.00000 -0.00000 -2.92889 D38 -0.87983 -0.00000 -0.00000 -0.00000 -0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 0.00000 0.00000 -3.02089 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0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.122150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730754 2.573133 2 9 0 -3.567916 -1.090229 1.752931 3 9 0 -7.014348 -1.105424 -1.411756 4 8 0 -0.869917 0.259117 -1.274027 5 7 0 -2.106305 2.040717 0.703481 6 7 0 1.543501 -1.027869 0.242234 7 7 0 -1.797460 2.734073 -0.414089 8 7 0 -3.462432 3.760855 0.708596 9 7 0 8.630855 0.988205 -1.660696 10 6 0 -1.555182 -0.221017 -0.146506 11 6 0 -0.890259 -1.574980 0.260689 12 6 0 -1.417047 0.802583 1.005374 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804279 -2.529807 -0.933116 15 6 0 0.472515 -1.397059 0.874956 16 6 0 -3.968320 -0.881651 0.476790 17 6 0 -3.517374 -0.273632 -1.770357 18 6 0 2.644711 -0.978640 1.067317 19 6 0 -5.305812 -1.104431 0.193778 20 6 0 -4.851175 -0.484631 -2.105997 21 6 0 -3.101087 2.664942 1.355268 22 6 0 2.396621 -1.327562 2.372468 23 6 0 -5.725535 -0.896827 -1.112145 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640842 3.753587 -0.366388 26 6 0 5.121912 -0.608989 1.254153 27 6 0 3.997751 -0.117092 -0.824967 28 6 0 6.328517 -0.209938 0.703452 29 6 0 5.199916 0.283644 -1.386349 30 6 0 6.375432 0.240844 -0.624068 31 6 0 7.618763 0.652835 -1.196237 32 1 0 -1.537151 -2.017063 1.025088 33 1 0 -0.355836 1.022709 1.147671 34 1 0 -1.831614 0.413287 1.935267 35 1 0 -0.144043 -2.117018 -1.697067 36 1 0 -1.793262 -2.690972 -1.369762 37 1 0 -0.407323 -3.496454 -0.612087 38 1 0 -1.048426 1.217791 -1.335575 39 1 0 -2.809546 0.040315 -2.529204 40 1 0 -5.992640 -1.428033 0.966599 41 1 0 -5.212718 -0.335078 -3.117052 42 1 0 -3.517939 2.295156 2.281813 43 1 0 3.079460 -1.364572 3.209117 44 1 0 -2.653861 4.514881 -1.134207 45 1 0 5.107759 -0.963812 2.279566 46 1 0 3.082836 -0.086494 -1.406077 47 1 0 7.238772 -0.247432 1.292410 48 1 0 5.236075 0.631690 -2.413293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083347 3.611160 6.201718 2.934841 0.000000 6 N 2.562674 5.330354 8.716563 3.127294 4.790621 7 N 5.942571 4.738753 6.553854 2.779431 1.350959 8 N 7.164029 4.963343 6.386914 4.786867 2.190430 9 N 9.355745 12.836774 15.786628 9.536548 11.044624 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365690 2.391586 3.840324 12 C 3.680110 2.961050 6.388488 2.406320 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113991 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300933 16 C 5.226467 1.353649 3.590956 3.737220 3.472567 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400744 5.641015 19 C 6.530437 2.334832 2.344533 4.867328 4.515373 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965353 3.804915 6.098007 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146334 5.865762 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131509 5.191807 6.585956 25 C 7.083212 5.367825 6.620448 4.021357 2.089085 26 C 4.708441 8.717424 12.435526 6.561045 7.718244 27 C 4.974110 8.051824 11.071921 4.902793 6.652201 28 C 6.082935 9.990781 13.539130 7.479832 8.729930 29 C 6.292520 9.413686 12.293022 6.070922 7.799715 30 C 6.769716 10.309804 13.480323 7.274467 8.771647 31 C 8.195135 11.699473 14.739941 8.498162 10.005603 32 H 2.771163 2.347931 6.063742 3.303351 4.110103 33 H 3.289654 3.892083 7.444152 2.590748 2.073110 34 H 3.410937 2.304030 6.353721 3.353833 2.059436 35 H 4.378512 4.967866 6.950238 2.520292 5.186507 36 H 4.785719 3.932300 5.456690 3.092694 5.175443 37 H 3.819358 4.623048 7.071723 3.841416 5.939488 38 H 5.213690 4.605829 6.402761 0.977092 2.440095 39 H 6.464825 4.493321 4.499085 2.320668 3.866058 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467237 42 H 5.869570 3.426813 6.118110 4.878676 2.132741 43 H 2.448618 6.810532 11.104260 6.191327 6.690767 44 H 8.018336 6.370896 7.118898 4.616658 3.130240 45 H 4.440945 8.692564 12.672466 7.060892 7.972074 46 H 4.900067 7.430970 10.148466 3.970030 5.991864 47 H 6.784565 10.849280 14.532724 8.520213 9.639135 48 H 7.115455 9.891041 12.413440 6.222529 8.100011 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646682 12.631260 0.000000 10 C 3.225518 2.977055 4.497121 10.368720 0.000000 11 C 2.494566 4.454916 5.940355 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397246 1.547147 13 C 4.669054 3.428179 4.405816 11.816218 1.535060 14 C 3.024787 5.381842 7.023775 10.095917 2.552082 15 C 1.297555 4.886786 6.489650 8.870035 2.556955 16 C 5.518747 4.310425 4.675737 12.915279 2.578404 17 C 5.498350 3.720734 4.735537 12.214079 2.547520 18 C 1.376899 5.975925 7.738778 6.866182 4.436943 19 C 6.849912 5.235661 5.228201 14.214390 3.868260 20 C 6.833826 4.748451 5.279649 13.569550 3.843523 21 C 6.037209 2.198828 1.322792 12.228898 3.601930 22 C 2.314201 6.469319 7.936558 7.777845 4.815228 23 C 7.395296 5.394488 5.489147 14.490003 4.333708 24 C 2.452437 6.680764 8.575519 5.396151 5.542291 25 C 6.382905 1.324001 1.353016 11.677917 4.126074 26 C 3.742254 7.863637 9.648011 4.833224 6.833444 27 C 2.826973 6.471663 8.546614 4.835885 5.595192 28 C 4.876281 8.714792 10.565506 3.510769 7.929393 29 C 4.212092 7.477510 9.566403 3.513263 6.886454 30 C 5.070274 8.547306 10.533283 2.592311 7.958394 31 C 6.465507 9.675152 11.665379 1.162981 9.275065 32 H 3.328931 4.971145 6.098459 10.937707 2.144467 33 H 2.938055 2.728761 4.164273 9.415345 2.158745 34 H 4.041620 3.302527 3.920522 11.078120 2.193748 35 H 2.791941 5.283266 7.165773 9.308199 2.826725 36 H 4.061825 5.508579 6.980814 11.058174 2.766535 37 H 3.260290 6.386795 7.984136 10.143985 3.501834 38 H 3.774991 1.925954 4.058723 9.687461 1.934129 39 H 5.269810 3.571325 4.975141 11.512410 2.705360 40 H 7.581441 6.068687 5.778674 15.052824 4.731482 41 H 7.577021 5.328198 5.871606 13.982724 4.713250 42 H 6.389096 3.228093 2.150899 12.839186 4.010022 43 H 3.357817 7.328769 8.678649 7.750395 5.835052 44 H 7.087631 2.103157 2.149015 11.834672 4.960985 45 H 4.105943 8.283247 9.911539 5.634558 7.129682 46 H 2.443904 5.723366 7.881273 5.656883 4.807892 47 H 5.843634 9.667212 11.442157 3.490778 8.910937 48 H 4.841597 7.608379 9.757145 3.495431 7.210174 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488340 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674546 4.435592 5.908065 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622749 6.123515 5.431499 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071928 5.092637 2.798781 5.188201 6.527988 24 C 4.938430 5.550332 7.042414 5.329563 3.583102 25 C 5.643704 3.476756 4.235512 6.570783 6.145168 26 C 6.169790 6.694208 8.339655 6.602532 4.730934 27 C 5.215048 5.789300 7.050699 5.375163 4.117686 28 C 7.360035 7.817297 9.441140 7.677039 5.977577 29 C 6.577040 7.055058 8.319620 6.646148 5.503325 30 C 7.541239 7.980813 9.438548 7.701966 6.306682 31 C 8.915675 9.301365 10.737035 9.008112 7.717562 32 H 1.094629 2.822271 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764699 1.090007 2.830962 4.236134 3.116187 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405894 2.741524 3.777045 3.746619 39 H 3.751845 3.874706 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624068 5.718023 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927146 6.401561 5.615641 43 H 4.949361 5.456338 7.194787 5.796490 3.499361 44 H 6.491720 4.459671 5.035290 7.286220 6.982979 45 H 6.358114 6.878722 8.610584 6.908391 4.862728 46 H 4.558419 5.182133 6.200695 4.615532 3.706004 47 H 8.301083 8.723997 10.427178 8.651755 6.875910 48 H 7.039286 7.482013 8.566471 6.976522 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755282 4.310226 6.809758 4.518633 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894751 4.354071 7.237856 5.569218 5.086680 26 C 9.127484 9.159551 2.511588 10.493201 10.524663 27 C 8.107861 7.575973 2.480669 9.411108 8.948721 28 C 10.321213 10.152111 3.780704 11.679790 11.530567 29 C 9.427924 8.743521 3.760706 10.714190 10.106066 30 C 10.462557 9.972275 4.273898 11.786861 11.347209 31 C 11.807378 11.189348 5.703208 13.117346 12.554715 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893014 4.128594 4.767419 4.172086 5.124043 35 H 4.569123 3.844841 4.088382 5.589677 4.998900 36 H 3.378502 2.996093 5.344814 4.159300 3.841981 37 H 4.550115 4.626077 4.298221 5.510570 5.572312 38 H 4.027171 2.917033 4.923156 5.084975 4.237062 39 H 3.350937 1.084173 6.612273 3.867352 2.150098 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797787 7.083149 4.371907 5.362613 43 H 7.574301 8.336878 2.219293 8.914748 9.587477 44 H 5.783223 4.907157 7.943573 6.353978 5.546863 45 H 9.253754 9.553593 2.745246 10.621335 10.892344 46 H 7.341408 6.612903 2.665624 8.600299 7.974769 47 H 11.254616 11.183733 4.657330 12.621728 12.560742 48 H 9.765432 8.823595 4.628496 10.997377 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792450 2.540160 9.803151 0.000000 25 C 2.088318 7.661296 5.630083 7.918545 0.000000 26 C 8.851359 3.032192 11.106274 1.402987 9.050888 27 C 7.930109 3.775241 9.758726 1.402679 7.698271 28 C 9.879637 4.415258 12.209356 2.425239 9.864254 29 C 9.060557 4.958140 10.992460 2.425382 8.634716 30 C 9.979901 5.222075 12.164124 2.803843 9.679823 31 C 11.201515 6.627850 13.434241 4.233172 10.750015 32 H 4.947331 4.214903 4.833761 5.688160 6.037777 33 H 3.205687 3.820984 6.133927 4.623977 3.869280 34 H 2.649134 4.593438 5.115246 6.025265 4.136432 35 H 6.397499 4.862029 5.743175 4.889229 6.516803 36 H 6.149960 5.780855 4.329907 6.392618 6.577043 37 H 7.006401 4.633979 5.940665 5.357951 7.590262 38 H 3.680801 5.665400 5.137789 5.606103 3.147281 39 H 4.697104 7.280223 3.374801 7.422253 4.300538 40 H 5.026390 8.506836 2.162106 9.978846 6.313525 41 H 5.784527 9.435141 2.144341 9.843350 5.558587 42 H 1.081200 6.936449 5.155695 8.182320 3.147903 43 H 7.607424 1.080565 9.819370 2.949653 8.467683 44 H 3.133651 8.481643 6.222720 8.482697 1.081334 45 H 9.022601 2.737009 11.352024 2.164310 9.449644 46 H 7.310015 4.035906 8.850448 2.145745 6.970486 47 H 10.742371 5.077364 13.201396 3.408886 10.787332 48 H 9.372536 5.899549 11.143888 3.409092 8.716759 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716598 4.913671 6.811558 6.150923 7.004309 34 H 7.061196 6.471606 8.276081 7.777683 8.598578 35 H 6.222068 4.681315 7.161946 5.866653 7.015297 36 H 7.683698 6.360620 8.741684 7.599550 8.710865 37 H 6.510972 5.556085 7.609427 6.806597 7.744244 38 H 6.936634 5.244667 7.785585 6.317989 7.521592 39 H 8.811549 7.019151 9.696230 8.094245 9.382621 40 H 11.148398 10.234070 12.384019 11.564580 12.581120 41 H 11.224394 9.493888 12.157797 10.573604 11.867261 42 H 9.172631 8.482724 10.281995 9.669674 10.513950 43 H 2.926500 4.321261 4.262383 5.322712 5.304159 44 H 9.613581 8.111396 10.314263 8.924615 10.002788 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263548 0.000000 34 H 9.958580 2.611845 1.780344 0.000000 35 H 8.257365 3.059554 4.242083 4.737529 0.000000 36 H 9.989863 2.501010 4.711166 4.534436 1.776647 37 H 9.054054 2.479002 4.849973 4.878903 1.774639 38 H 8.686700 4.034336 2.585391 3.458181 3.474124 39 H 10.530983 4.299393 4.528266 4.585516 3.528660 40 H 13.938370 4.494636 6.149186 4.652195 6.463428 41 H 13.012010 5.787589 6.604601 6.125181 5.557260 42 H 11.782198 4.908983 3.592255 2.550533 6.832418 43 H 6.639454 5.148673 4.663682 5.376070 5.918428 44 H 10.974792 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843822 5.922696 7.083067 6.687669 46 H 4.600573 5.566143 4.424525 5.963738 3.823670 47 H 2.673619 8.956555 7.701446 9.117111 8.181581 48 H 2.675608 8.044560 6.640995 8.301198 6.083916 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685589 2.431613 0.000000 40 H 4.968739 6.161686 6.061818 4.950633 0.000000 41 H 4.505101 6.273832 4.788151 2.502343 4.298725 42 H 6.416384 7.182850 4.510511 5.360225 4.660051 43 H 6.816809 5.595014 6.660501 8.341608 9.345369 44 H 7.260883 8.336728 3.672706 4.689562 7.132955 45 H 7.995297 6.722505 7.465069 9.317524 11.187415 46 H 5.528196 4.943629 4.332835 5.999805 9.475948 47 H 9.728087 8.523264 8.816509 10.754358 13.287973 48 H 7.844782 7.220378 6.403120 8.068158 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831083 4.164493 9.289962 0.000000 45 H 11.663235 9.220821 2.266864 10.095181 0.000000 46 H 8.473809 7.927359 4.788894 7.359093 4.295808 47 H 13.209490 11.097319 4.713983 11.244211 2.455380 48 H 10.516995 10.071936 6.344096 8.886299 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706406885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000226 -0.000001352 -0.000000969 2 9 0.000000155 -0.000001109 -0.000000284 3 9 -0.000000073 0.000000413 -0.000000049 4 8 -0.000000115 0.000000602 0.000000174 5 7 0.000000007 -0.000000563 0.000001283 6 7 0.000000140 -0.000000086 -0.000000605 7 7 -0.000000206 0.000000120 0.000001665 8 7 -0.000000120 -0.000000416 0.000002172 9 7 -0.000000131 0.000001300 -0.000000051 10 6 0.000000026 -0.000000017 0.000000177 11 6 0.000000077 -0.000000174 -0.000000717 12 6 0.000000014 -0.000000567 0.000000536 13 6 -0.000000033 0.000000120 -0.000000075 14 6 0.000000059 0.000000438 -0.000001281 15 6 0.000000088 -0.000000466 -0.000000661 16 6 0.000000013 -0.000000479 -0.000000059 17 6 -0.000000119 0.000000779 0.000000142 18 6 0.000000089 -0.000000471 -0.000000648 19 6 0.000000069 -0.000000351 -0.000000172 20 6 -0.000000201 0.000000872 0.000000157 21 6 0.000000058 -0.000000959 0.000001655 22 6 0.000000266 -0.000001143 -0.000000843 23 6 0.000000055 0.000000346 -0.000000043 24 6 0.000000021 -0.000000087 -0.000000561 25 6 -0.000000259 0.000000086 0.000002317 26 6 0.000000165 -0.000000441 -0.000000635 27 6 -0.000000054 0.000000640 -0.000000332 28 6 0.000000044 -0.000000104 -0.000000492 29 6 -0.000000100 0.000000967 -0.000000120 30 6 -0.000000013 0.000000654 -0.000000329 31 6 -0.000000240 0.000000938 -0.000000086 32 1 0.000000194 -0.000000647 -0.000000933 33 1 0.000000012 -0.000000624 0.000000637 34 1 0.000000115 -0.000001141 0.000000405 35 1 -0.000000019 0.000000897 -0.000001072 36 1 0.000000024 0.000000651 -0.000001248 37 1 0.000000109 0.000000309 -0.000001783 38 1 -0.000000134 0.000000678 0.000000780 39 1 -0.000000156 0.000001208 0.000000273 40 1 0.000000144 -0.000000807 -0.000000283 41 1 -0.000000209 0.000001412 0.000000238 42 1 0.000000007 -0.000001382 0.000001572 43 1 0.000000293 -0.000001563 -0.000000907 44 1 -0.000000294 0.000000457 0.000002661 45 1 0.000000203 -0.000000995 -0.000000822 46 1 -0.000000074 0.000000896 -0.000000207 47 1 0.000000097 -0.000000370 -0.000000591 48 1 -0.000000219 0.000001533 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000722 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 0.000000025 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 26 DE= -6.82D-12 DEPred=-5.12D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.48D-05 DXMaxT set to 1.32D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00285 0.00309 0.00371 0.00508 Eigenvalues --- 0.00658 0.00969 0.01285 0.01382 0.01490 Eigenvalues --- 0.01796 0.01849 0.01951 0.02045 0.02062 Eigenvalues --- 0.02125 0.02132 0.02141 0.02161 0.02172 Eigenvalues --- 0.02175 0.02182 0.02202 0.02209 0.02217 Eigenvalues --- 0.02231 0.02243 0.02261 0.02268 0.02294 Eigenvalues --- 0.02467 0.02506 0.02568 0.02891 0.03888 Eigenvalues --- 0.04839 0.04896 0.05519 0.05608 0.05675 Eigenvalues --- 0.05710 0.05859 0.06154 0.06542 0.06687 Eigenvalues --- 0.06977 0.08130 0.08361 0.09364 0.12556 Eigenvalues --- 0.14539 0.15247 0.15593 0.15962 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16020 0.16109 0.16188 0.16835 0.17711 Eigenvalues --- 0.17849 0.18885 0.20020 0.21874 0.22022 Eigenvalues --- 0.22661 0.22730 0.23287 0.23934 0.24083 Eigenvalues --- 0.24160 0.24620 0.24777 0.24906 0.25005 Eigenvalues --- 0.25081 0.25711 0.25823 0.26322 0.27151 Eigenvalues --- 0.27530 0.28363 0.29214 0.30276 0.30698 Eigenvalues --- 0.32155 0.33055 0.33505 0.34437 0.34485 Eigenvalues --- 0.34515 0.34552 0.34814 0.34896 0.35152 Eigenvalues --- 0.35397 0.35407 0.35421 0.35490 0.35526 Eigenvalues --- 0.35565 0.35626 0.35713 0.35987 0.36025 Eigenvalues --- 0.36285 0.41040 0.41585 0.42357 0.42768 Eigenvalues --- 0.42929 0.44081 0.44801 0.45451 0.46350 Eigenvalues --- 0.46624 0.46912 0.47454 0.47513 0.47605 Eigenvalues --- 0.48289 0.48643 0.49988 0.50278 0.52017 Eigenvalues --- 0.53095 0.53974 0.55822 0.56483 0.61085 Eigenvalues --- 0.63555 0.66672 1.26006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.35644889D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15261556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -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 0.000023 0.000004 NO Predicted change in Energy=-4.265639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730753 2.573137 2 9 0 -3.567916 -1.090224 1.752936 3 9 0 -7.014350 -1.105427 -1.411749 4 8 0 -0.869917 0.259107 -1.274031 5 7 0 -2.106300 2.040718 0.703470 6 7 0 1.543500 -1.027872 0.242237 7 7 0 -1.797452 2.734068 -0.414103 8 7 0 -3.462421 3.760861 0.708577 9 7 0 8.630849 0.988225 -1.660690 10 6 0 -1.555182 -0.221021 -0.146506 11 6 0 -0.890260 -1.574983 0.260694 12 6 0 -1.417046 0.802584 1.005369 13 6 0 -3.035683 -0.462144 -0.472675 14 6 0 -0.804281 -2.529814 -0.933108 15 6 0 0.472514 -1.397061 0.874960 16 6 0 -3.968321 -0.881650 0.476794 17 6 0 -3.517375 -0.273640 -1.770356 18 6 0 2.644710 -0.978642 1.067319 19 6 0 -5.305813 -1.104429 0.193784 20 6 0 -4.851177 -0.484639 -2.105994 21 6 0 -3.101080 2.664950 1.355253 22 6 0 2.396621 -1.327562 2.372470 23 6 0 -5.725537 -0.896830 -1.112140 24 6 0 3.938124 -0.566814 0.502326 25 6 0 -2.640831 3.753586 -0.366407 26 6 0 5.121917 -0.609027 1.254141 27 6 0 3.997741 -0.117051 -0.824952 28 6 0 6.328521 -0.209972 0.703441 29 6 0 5.199905 0.283691 -1.386332 30 6 0 6.375428 0.240853 -0.624064 31 6 0 7.618758 0.652849 -1.196232 32 1 0 -1.537153 -2.017063 1.025094 33 1 0 -0.355834 1.022708 1.147665 34 1 0 -1.831614 0.413293 1.935263 35 1 0 -0.144044 -2.117028 -1.697060 36 1 0 -1.793264 -2.690979 -1.369754 37 1 0 -0.407326 -3.496461 -0.612076 38 1 0 -1.048424 1.217781 -1.335582 39 1 0 -2.809547 0.040303 -2.529204 40 1 0 -5.992641 -1.428028 0.966606 41 1 0 -5.212720 -0.335089 -3.117050 42 1 0 -3.517934 2.295169 2.281801 43 1 0 3.079461 -1.364566 3.209120 44 1 0 -2.653847 4.514876 -1.134229 45 1 0 5.107770 -0.963887 2.279542 46 1 0 3.082821 -0.086424 -1.406052 47 1 0 7.238781 -0.247496 1.292389 48 1 0 5.236057 0.631770 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622018 4.273455 6.295631 0.000000 5 N 5.083351 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330353 8.716563 3.127293 4.790617 7 N 5.942573 4.738756 6.553857 2.779430 1.350959 8 N 7.164033 4.963350 6.386919 4.786866 2.190430 9 N 9.355744 12.836769 15.786627 9.536544 11.044607 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680113 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917429 14 C 3.915045 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300932 16 C 5.226468 1.353649 3.590956 3.737220 3.472570 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641012 19 C 6.530437 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965357 3.804921 6.098010 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146335 5.865763 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627491 11.131508 5.191806 6.585950 25 C 7.083215 5.367830 6.620454 4.021355 2.089085 26 C 4.708440 8.717427 12.435528 6.561051 7.718258 27 C 4.974109 8.051815 11.071917 4.902781 6.652169 28 C 6.082935 9.990783 13.539131 7.479836 8.729938 29 C 6.292519 9.413678 12.293019 6.070911 7.799683 30 C 6.769715 10.309801 13.480322 7.274464 8.771634 31 C 8.195134 11.699468 14.739940 8.498158 10.005588 32 H 2.771163 2.347931 6.063742 3.303351 4.110105 33 H 3.289657 3.892083 7.444152 2.590749 2.073110 34 H 3.410942 2.304030 6.353719 3.353833 2.059437 35 H 4.378511 4.967866 6.950240 2.520291 5.186506 36 H 4.785718 3.932302 5.456691 3.092692 5.175443 37 H 3.819356 4.623049 7.071724 3.841415 5.939488 38 H 5.213692 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869576 3.426819 6.118111 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191328 6.690766 44 H 8.018338 6.370902 7.118905 4.616656 3.130240 45 H 4.440945 8.692572 12.672468 7.060903 7.972106 46 H 4.900066 7.430957 10.148461 3.970008 5.991810 47 H 6.784565 10.849286 14.532727 8.520220 9.639154 48 H 7.115454 9.891028 12.413435 6.222513 8.099962 6 7 8 9 10 6 N 0.000000 7 N 5.073946 0.000000 8 N 6.943247 2.255401 0.000000 9 N 7.610276 10.646662 12.631236 0.000000 10 C 3.225517 2.977055 4.497122 10.368715 0.000000 11 C 2.494566 4.454915 5.940357 10.045560 1.562417 12 C 3.563393 2.426982 3.608746 10.397236 1.547147 13 C 4.669054 3.428181 4.405818 11.816214 1.535060 14 C 3.024787 5.381841 7.023776 10.095922 2.552081 15 C 1.297555 4.886784 6.489650 8.870036 2.556955 16 C 5.518746 4.310428 4.675743 12.915275 2.578405 17 C 5.498349 3.720735 4.735539 12.214077 2.547520 18 C 1.376899 5.975921 7.738775 6.866181 4.436943 19 C 6.849911 5.235665 5.228207 14.214387 3.868260 20 C 6.833826 4.748454 5.279652 13.569548 3.843523 21 C 6.037206 2.198828 1.322792 12.228878 3.601931 22 C 2.314201 6.469318 7.936559 7.777843 4.815229 23 C 7.395295 5.394491 5.489152 14.490001 4.333708 24 C 2.452437 6.680756 8.575510 5.396151 5.542289 25 C 6.382900 1.324001 1.353016 11.677892 4.126075 26 C 3.742252 7.863650 9.648027 4.833224 6.833448 27 C 2.826975 6.471625 8.546574 4.835885 5.595181 28 C 4.876280 8.714799 10.565514 3.510769 7.929396 29 C 4.212094 7.477472 9.566360 3.513263 6.886444 30 C 5.070274 8.547290 10.533265 2.592311 7.958390 31 C 6.465507 9.675133 11.665357 1.162981 9.275061 32 H 3.328931 4.971146 6.098463 10.937708 2.144467 33 H 2.938051 2.728761 4.164272 9.415334 2.158745 34 H 4.041619 3.302527 3.920523 11.078111 2.193748 35 H 2.791941 5.283263 7.165772 9.308204 2.826725 36 H 4.061826 5.508578 6.980816 11.058178 2.766534 37 H 3.260291 6.386794 7.984137 10.143993 3.501833 38 H 3.774988 1.925953 4.058722 9.687451 1.934130 39 H 5.269810 3.571325 4.975140 11.512408 2.705360 40 H 7.581441 6.068691 5.778682 15.052820 4.731482 41 H 7.577022 5.328200 5.871608 13.982723 4.713250 42 H 6.389095 3.228093 2.150899 12.839169 4.010022 43 H 3.357817 7.328767 8.678648 7.750392 5.835052 44 H 7.087625 2.103157 2.149015 11.834643 4.960986 45 H 4.105939 8.283278 9.911577 5.634558 7.129691 46 H 2.443909 5.723304 7.881209 5.656883 4.807873 47 H 5.843633 9.667231 11.442180 3.490778 8.910944 48 H 4.841600 7.608322 9.757082 3.495431 7.210159 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550329 7.042413 5.329564 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145167 26 C 6.169788 6.694219 8.339659 6.602523 4.730933 27 C 5.215050 5.789276 7.050691 5.375178 4.117687 28 C 7.360033 7.817304 9.441143 7.677033 5.977576 29 C 6.577042 7.055035 8.319613 6.646162 5.503326 30 C 7.541239 7.980805 9.438546 7.701969 6.306682 31 C 8.915675 9.301356 10.737032 9.008117 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942295 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456338 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286219 6.982977 45 H 6.358109 6.878747 8.610591 6.908372 4.862724 46 H 4.558423 5.182093 6.200681 4.615560 3.706007 47 H 8.301080 8.724012 10.427183 8.651744 6.875909 48 H 7.039289 7.481980 8.566460 6.976544 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310226 6.809756 4.518637 4.996297 22 C 6.656193 7.297199 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264696 9.168528 25 C 4.894756 4.354073 7.237852 5.569224 5.086683 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107853 7.575967 2.480669 9.411102 8.948717 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427917 8.743516 3.760706 10.714184 10.106062 30 C 10.462554 9.972274 4.273898 11.786859 11.347208 31 C 11.807374 11.189346 5.703207 13.117343 12.554713 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607648 5.471462 5.750348 34 H 2.893013 4.128593 4.767419 4.172085 5.124041 35 H 4.569124 3.844842 4.088382 5.589678 4.998902 36 H 3.378503 2.996093 5.344814 4.159302 3.841982 37 H 4.550116 4.626077 4.298221 5.510571 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681451 4.797786 7.083148 4.371910 5.362612 43 H 7.574301 8.336878 2.219292 8.914748 9.587477 44 H 5.783228 4.907160 7.943567 6.353985 5.546867 45 H 9.253761 9.553599 2.745244 10.621339 10.892348 46 H 7.341396 6.612893 2.665625 8.600290 7.974761 47 H 11.254620 11.183738 4.657330 12.621732 12.560746 48 H 9.765422 8.823587 4.628496 10.997369 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792443 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630089 7.918536 0.000000 26 C 8.851374 3.032192 11.106276 1.402987 9.050902 27 C 7.930074 3.775239 9.758722 1.402678 7.698229 28 C 9.879646 4.415258 12.209358 2.425239 9.864261 29 C 9.060521 4.958138 10.992456 2.425382 8.634672 30 C 9.979887 5.222074 12.164123 2.803842 9.679804 31 C 11.201497 6.627849 13.434239 4.233172 10.749993 32 H 4.947335 4.214904 4.833761 5.688160 6.037779 33 H 3.205687 3.820985 6.133927 4.623972 3.869279 34 H 2.649134 4.593441 5.115244 6.025263 4.136432 35 H 6.397499 4.862028 5.743176 4.889229 6.516801 36 H 6.149961 5.780855 4.329908 6.392618 6.577044 37 H 7.006403 4.633978 5.940666 5.357953 7.590262 38 H 3.680800 5.665400 5.137791 5.606099 3.147279 39 H 4.697103 7.280224 3.374801 7.422253 4.300538 40 H 5.026395 8.506836 2.162106 9.978844 6.313532 41 H 5.784527 9.435142 2.144341 9.843350 5.558590 42 H 1.081201 6.936452 5.155696 8.182315 3.147903 43 H 7.607424 1.080565 9.819370 2.949652 8.467680 44 H 3.133651 8.481642 6.222727 8.482686 1.081334 45 H 9.022638 2.737010 11.352028 2.164310 9.449679 46 H 7.309959 4.035904 8.850441 2.145746 6.970418 47 H 10.742393 5.077365 13.201399 3.408886 10.787354 48 H 9.372482 5.899547 11.143881 3.409092 8.716693 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076997 7.516409 8.392071 33 H 5.716612 4.913642 6.811566 6.150896 7.004299 34 H 7.061208 6.471586 8.276089 7.777663 8.598571 35 H 6.222057 4.681331 7.161939 5.866668 7.015301 36 H 7.683689 6.360633 8.741678 7.599562 8.710868 37 H 6.510957 5.556108 7.609418 6.806619 7.744251 38 H 6.936642 5.244644 7.785590 6.317967 7.521584 39 H 8.811552 7.019146 9.696233 8.094240 9.382620 40 H 11.148400 10.234064 12.384020 11.564574 12.581118 41 H 11.224397 9.493885 12.157799 10.573601 11.867260 42 H 9.172648 8.482693 10.282005 9.669641 10.513937 43 H 2.926502 4.321258 4.262383 5.322708 5.304157 44 H 9.613594 8.111351 10.314270 8.924567 10.002767 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320142 3.263549 0.000000 34 H 9.958573 2.611847 1.780343 0.000000 35 H 8.257369 3.059554 4.242082 4.737530 0.000000 36 H 9.989868 2.501010 4.711165 4.534436 1.776647 37 H 9.054062 2.479002 4.849972 4.878904 1.774639 38 H 8.686691 4.034336 2.585392 3.458181 3.474122 39 H 10.530982 4.299393 4.528267 4.585514 3.528661 40 H 13.938368 4.494636 6.149186 4.652194 6.463429 41 H 13.012010 5.787589 6.604601 6.125179 5.557261 42 H 11.782183 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663681 5.376071 5.918427 44 H 10.974766 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843817 5.922725 7.083093 6.687649 46 H 4.600573 5.566147 4.424476 5.963704 3.823702 47 H 2.673619 8.956553 7.701463 9.117126 8.181569 48 H 2.675608 8.044564 6.640957 8.301169 6.083940 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502343 4.298725 42 H 6.416386 7.182853 4.510510 5.360224 4.660055 43 H 6.816810 5.595015 6.660500 8.341608 9.345369 44 H 7.260883 8.336727 3.672705 4.689563 7.132963 45 H 7.995278 6.722475 7.465087 9.317529 11.187419 46 H 5.528221 4.943670 4.332793 5.999794 9.475939 47 H 9.728076 8.523246 8.816521 10.754362 13.287977 48 H 7.844803 7.220412 6.403086 8.068149 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601263 0.000000 44 H 5.831087 4.164493 9.289958 0.000000 45 H 11.663238 9.220858 2.266870 10.095216 0.000000 46 H 8.473804 7.927308 4.788890 7.359022 4.295808 47 H 13.209493 11.097342 4.713985 11.244232 2.455381 48 H 10.516990 10.071887 6.344091 8.886227 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707803954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000238 -0.000001366 -0.000000951 2 9 0.000000165 -0.000001105 -0.000000307 3 9 -0.000000080 0.000000409 -0.000000047 4 8 -0.000000055 0.000000594 0.000000229 5 7 -0.000000208 -0.000000511 0.000001475 6 7 0.000000017 -0.000000042 -0.000000635 7 7 -0.000000019 0.000000167 0.000001497 8 7 -0.000000046 -0.000000702 0.000002358 9 7 -0.000000176 0.000001274 -0.000000033 10 6 -0.000000024 -0.000000037 0.000000057 11 6 0.000000070 -0.000000179 -0.000000701 12 6 0.000000075 -0.000000684 0.000000555 13 6 -0.000000054 0.000000120 -0.000000072 14 6 0.000000057 0.000000432 -0.000001280 15 6 0.000000184 -0.000000438 -0.000000690 16 6 0.000000086 -0.000000445 -0.000000081 17 6 -0.000000086 0.000000775 0.000000200 18 6 0.000000024 -0.000000497 -0.000000731 19 6 0.000000092 -0.000000367 -0.000000110 20 6 -0.000000127 0.000000896 0.000000129 21 6 -0.000000067 -0.000000794 0.000001658 22 6 0.000000208 -0.000001159 -0.000000733 23 6 -0.000000031 0.000000333 -0.000000070 24 6 0.000000103 -0.000000083 -0.000000506 25 6 -0.000000353 0.000000161 0.000002282 26 6 0.000000253 -0.000000411 -0.000000614 27 6 -0.000000043 0.000000652 -0.000000424 28 6 0.000000028 -0.000000042 -0.000000619 29 6 0.000000055 0.000000962 -0.000000092 30 6 0.000000022 0.000000651 -0.000000325 31 6 -0.000000337 0.000000914 -0.000000038 32 1 0.000000194 -0.000000616 -0.000000924 33 1 0.000000050 -0.000000630 0.000000628 34 1 0.000000107 -0.000001127 0.000000390 35 1 -0.000000031 0.000000887 -0.000001064 36 1 0.000000037 0.000000645 -0.000001252 37 1 0.000000106 0.000000305 -0.000001785 38 1 -0.000000171 0.000000686 0.000000788 39 1 -0.000000186 0.000001208 0.000000278 40 1 0.000000122 -0.000000812 -0.000000285 41 1 -0.000000217 0.000001413 0.000000232 42 1 0.000000091 -0.000001357 0.000001444 43 1 0.000000308 -0.000001580 -0.000000877 44 1 -0.000000275 0.000000466 0.000002635 45 1 0.000000186 -0.000000966 -0.000000810 46 1 -0.000000114 0.000000860 -0.000000220 47 1 0.000000056 -0.000000350 -0.000000587 48 1 -0.000000233 0.000001489 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000722 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 0.000000043 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 27 DE= -1.68D-11 DEPred=-4.27D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 7.54D-05 DXMaxT set to 1.32D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00250 0.00303 0.00353 0.00522 Eigenvalues --- 0.00666 0.00972 0.01299 0.01390 0.01490 Eigenvalues --- 0.01796 0.01861 0.01959 0.02046 0.02062 Eigenvalues --- 0.02125 0.02132 0.02144 0.02164 0.02173 Eigenvalues --- 0.02175 0.02181 0.02202 0.02206 0.02218 Eigenvalues --- 0.02231 0.02243 0.02261 0.02268 0.02295 Eigenvalues --- 0.02467 0.02506 0.02571 0.02893 0.03899 Eigenvalues --- 0.04862 0.04902 0.05521 0.05611 0.05678 Eigenvalues --- 0.05711 0.05864 0.06138 0.06548 0.06711 Eigenvalues --- 0.06983 0.08161 0.08364 0.09353 0.12583 Eigenvalues --- 0.14544 0.15286 0.15620 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16022 0.16119 0.16203 0.16841 0.17716 Eigenvalues --- 0.17914 0.18881 0.19824 0.21934 0.22025 Eigenvalues --- 0.22683 0.22755 0.23319 0.24007 0.24089 Eigenvalues --- 0.24228 0.24615 0.24766 0.24911 0.25008 Eigenvalues --- 0.25082 0.25704 0.25830 0.26362 0.27172 Eigenvalues --- 0.27571 0.28375 0.29240 0.30311 0.30805 Eigenvalues --- 0.32205 0.33083 0.33489 0.34437 0.34491 Eigenvalues --- 0.34522 0.34589 0.34812 0.34929 0.35171 Eigenvalues --- 0.35396 0.35411 0.35413 0.35489 0.35523 Eigenvalues --- 0.35574 0.35632 0.35725 0.36005 0.36036 Eigenvalues --- 0.36271 0.41065 0.41598 0.42378 0.42769 Eigenvalues --- 0.43028 0.44115 0.44852 0.45470 0.46318 Eigenvalues --- 0.46632 0.47005 0.47457 0.47524 0.47658 Eigenvalues --- 0.48289 0.48654 0.50021 0.50481 0.52267 Eigenvalues --- 0.53128 0.54020 0.55938 0.56524 0.61226 Eigenvalues --- 0.63555 0.66954 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.96172282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30810 0.69190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 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0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.202657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730755 2.573134 2 9 0 -3.567916 -1.090229 1.752933 3 9 0 -7.014349 -1.105424 -1.411752 4 8 0 -0.869917 0.259113 -1.274029 5 7 0 -2.106302 2.040717 0.703477 6 7 0 1.543500 -1.027871 0.242234 7 7 0 -1.797456 2.734071 -0.414094 8 7 0 -3.462426 3.760858 0.708590 9 7 0 8.630852 0.988214 -1.660693 10 6 0 -1.555182 -0.221019 -0.146506 11 6 0 -0.890260 -1.574982 0.260690 12 6 0 -1.417047 0.802582 1.005372 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804280 -2.529809 -0.933114 15 6 0 0.472515 -1.397061 0.874957 16 6 0 -3.968320 -0.881651 0.476792 17 6 0 -3.517375 -0.273634 -1.770357 18 6 0 2.644711 -0.978641 1.067317 19 6 0 -5.305812 -1.104430 0.193781 20 6 0 -4.851177 -0.484633 -2.105995 21 6 0 -3.101082 2.664945 1.355263 22 6 0 2.396621 -1.327563 2.372468 23 6 0 -5.725536 -0.896827 -1.112142 24 6 0 3.938125 -0.566814 0.502325 25 6 0 -2.640837 3.753587 -0.366394 26 6 0 5.121913 -0.608999 1.254149 27 6 0 3.997748 -0.117080 -0.824962 28 6 0 6.328518 -0.209947 0.703449 29 6 0 5.199913 0.283659 -1.386343 30 6 0 6.375431 0.240848 -0.624066 31 6 0 7.618761 0.652841 -1.196234 32 1 0 -1.537152 -2.017065 1.025089 33 1 0 -0.355835 1.022707 1.147669 34 1 0 -1.831614 0.413288 1.935265 35 1 0 -0.144043 -2.117022 -1.697065 36 1 0 -1.793263 -2.690974 -1.369760 37 1 0 -0.407325 -3.496457 -0.612085 38 1 0 -1.048425 1.217787 -1.335578 39 1 0 -2.809547 0.040311 -2.529204 40 1 0 -5.992640 -1.428032 0.966602 41 1 0 -5.212720 -0.335081 -3.117051 42 1 0 -3.517935 2.295162 2.281809 43 1 0 3.079460 -1.364570 3.209118 44 1 0 -2.653854 4.514879 -1.134214 45 1 0 5.107762 -0.963834 2.279559 46 1 0 3.082832 -0.086474 -1.406070 47 1 0 7.238774 -0.247449 1.292405 48 1 0 5.236069 0.631715 -2.413285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083348 3.611162 6.201719 2.934840 0.000000 6 N 2.562673 5.330354 8.716563 3.127294 4.790619 7 N 5.942572 4.738755 6.553855 2.779430 1.350959 8 N 7.164030 4.963347 6.386917 4.786867 2.190430 9 N 9.355744 12.836772 15.786628 9.536547 11.044616 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680110 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472568 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965354 3.804919 6.098009 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146334 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627492 11.131509 5.191807 6.585953 25 C 7.083213 5.367828 6.620451 4.021356 2.089085 26 C 4.708441 8.717424 12.435527 6.561047 7.718247 27 C 4.974110 8.051821 11.071920 4.902789 6.652190 28 C 6.082935 9.990781 13.539131 7.479833 8.729930 29 C 6.292520 9.413683 12.293022 6.070919 7.799704 30 C 6.769716 10.309802 13.480323 7.274466 8.771641 31 C 8.195134 11.699471 14.739941 8.498161 10.005596 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289654 3.892083 7.444151 2.590748 2.073110 34 H 3.410939 2.304030 6.353720 3.353833 2.059436 35 H 4.378511 4.967866 6.950240 2.520291 5.186507 36 H 4.785719 3.932301 5.456691 3.092692 5.175442 37 H 3.819358 4.623049 7.071724 3.841415 5.939488 38 H 5.213691 4.605830 6.402762 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869572 3.426817 6.118111 4.878676 2.132741 43 H 2.448619 6.810531 11.104259 6.191327 6.690765 44 H 8.018337 6.370899 7.118901 4.616657 3.130240 45 H 4.440945 8.692565 12.672466 7.060895 7.972081 46 H 4.900067 7.430966 10.148465 3.970024 5.991847 47 H 6.784565 10.849281 14.532725 8.520215 9.639138 48 H 7.115454 9.891037 12.413439 6.222524 8.099994 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646673 12.631248 0.000000 10 C 3.225518 2.977055 4.497122 10.368718 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563394 2.426982 3.608746 10.397242 1.547147 13 C 4.669054 3.428180 4.405818 11.816216 1.535060 14 C 3.024787 5.381841 7.023776 10.095919 2.552082 15 C 1.297555 4.886785 6.489650 8.870035 2.556955 16 C 5.518747 4.310426 4.675740 12.915277 2.578405 17 C 5.498350 3.720734 4.735538 12.214078 2.547520 18 C 1.376899 5.975923 7.738776 6.866181 4.436943 19 C 6.849912 5.235662 5.228205 14.214389 3.868260 20 C 6.833826 4.748452 5.279651 13.569550 3.843523 21 C 6.037208 2.198828 1.322792 12.228888 3.601931 22 C 2.314201 6.469318 7.936557 7.777844 4.815228 23 C 7.395296 5.394488 5.489150 14.490003 4.333707 24 C 2.452437 6.680760 8.575514 5.396151 5.542290 25 C 6.382903 1.324001 1.353016 11.677905 4.126074 26 C 3.742254 7.863639 9.648013 4.833224 6.833445 27 C 2.826973 6.471650 8.546600 4.835885 5.595189 28 C 4.876281 8.714792 10.565505 3.510769 7.929393 29 C 4.212093 7.477497 9.566387 3.513262 6.886451 30 C 5.070274 8.547299 10.533274 2.592311 7.958392 31 C 6.465507 9.675143 11.665368 1.162981 9.275063 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938053 2.728761 4.164273 9.415340 2.158745 34 H 4.041620 3.302527 3.920523 11.078116 2.193748 35 H 2.791941 5.283265 7.165773 9.308201 2.826725 36 H 4.061825 5.508578 6.980815 11.058175 2.766534 37 H 3.260291 6.386795 7.984137 10.143989 3.501833 38 H 3.774990 1.925953 4.058723 9.687457 1.934129 39 H 5.269810 3.571324 4.975141 11.512409 2.705360 40 H 7.581441 6.068689 5.778679 15.052822 4.731482 41 H 7.577022 5.328198 5.871607 13.982724 4.713250 42 H 6.389096 3.228093 2.150899 12.839178 4.010023 43 H 3.357817 7.328767 8.678647 7.750394 5.835052 44 H 7.087628 2.103157 2.149015 11.834658 4.960985 45 H 4.105941 8.283254 9.911547 5.634558 7.129684 46 H 2.443906 5.723346 7.881252 5.656883 4.807887 47 H 5.843634 9.667215 11.442160 3.490778 8.910939 48 H 4.841598 7.608360 9.757123 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674546 4.435591 5.908065 4.278246 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550330 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694210 8.339656 6.602530 4.730933 27 C 5.215049 5.789292 7.050696 5.375168 4.117687 28 C 7.360034 7.817298 9.441141 7.677038 5.977577 29 C 6.577041 7.055050 8.319618 6.646153 5.503325 30 C 7.541239 7.980809 9.438547 7.701967 6.306682 31 C 8.915675 9.301361 10.737034 9.008114 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777044 3.746619 39 H 3.751845 3.874705 2.129061 3.629616 4.942295 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615642 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035292 7.286220 6.982978 45 H 6.358113 6.878729 8.610586 6.908386 4.862727 46 H 4.558421 5.182121 6.200691 4.615540 3.706005 47 H 8.301082 8.724000 10.427179 8.651753 6.875910 48 H 7.039287 7.482003 8.566468 6.976529 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310226 6.809756 4.518635 4.996297 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894753 4.354072 7.237854 5.569221 5.086681 26 C 9.127484 9.159552 2.511587 10.493202 10.524664 27 C 8.107859 7.575971 2.480669 9.411106 8.948721 28 C 10.321213 10.152112 3.780704 11.679790 11.530568 29 C 9.427922 8.743520 3.760706 10.714189 10.106066 30 C 10.462556 9.972275 4.273898 11.786861 11.347209 31 C 11.807376 11.189347 5.703207 13.117345 12.554715 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893014 4.128593 4.767419 4.172085 5.124042 35 H 4.569124 3.844843 4.088382 5.589678 4.998902 36 H 3.378503 2.996093 5.344814 4.159302 3.841982 37 H 4.550116 4.626077 4.298222 5.510571 5.572313 38 H 4.027172 2.917033 4.923155 5.084975 4.237062 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797787 7.083148 4.371909 5.362613 43 H 7.574300 8.336878 2.219292 8.914747 9.587477 44 H 5.783226 4.907159 7.943569 6.353982 5.546865 45 H 9.253756 9.553595 2.745245 10.621336 10.892345 46 H 7.341404 6.612901 2.665625 8.600297 7.974767 47 H 11.254617 11.183735 4.657330 12.621728 12.560744 48 H 9.765429 8.823593 4.628496 10.997375 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792446 2.540160 9.803151 0.000000 25 C 2.088318 7.661294 5.630086 7.918540 0.000000 26 C 8.851361 3.032192 11.106274 1.402987 9.050890 27 C 7.930097 3.775240 9.758725 1.402679 7.698256 28 C 9.879637 4.415258 12.209357 2.425239 9.864253 29 C 9.060544 4.958139 10.992459 2.425382 8.634700 30 C 9.979894 5.222074 12.164124 2.803843 9.679814 31 C 11.201506 6.627849 13.434240 4.233172 10.750005 32 H 4.947334 4.214903 4.833762 5.688160 6.037778 33 H 3.205687 3.820983 6.133926 4.623974 3.869280 34 H 2.649134 4.593438 5.115244 6.025264 4.136432 35 H 6.397499 4.862028 5.743176 4.889229 6.516802 36 H 6.149961 5.780855 4.329908 6.392618 6.577043 37 H 7.006402 4.633980 5.940665 5.357953 7.590262 38 H 3.680801 5.665399 5.137790 5.606101 3.147280 39 H 4.697103 7.280223 3.374801 7.422253 4.300538 40 H 5.026393 8.506836 2.162106 9.978845 6.313528 41 H 5.784527 9.435142 2.144341 9.843350 5.558588 42 H 1.081201 6.936449 5.155696 8.182317 3.147903 43 H 7.607422 1.080565 9.819370 2.949652 8.467680 44 H 3.133651 8.481641 6.222723 8.482691 1.081334 45 H 9.022610 2.737009 11.352025 2.164310 9.449651 46 H 7.309997 4.035906 8.850447 2.145746 6.970464 47 H 10.742375 5.077364 13.201397 3.408886 10.787335 48 H 9.372517 5.899548 11.143886 3.409092 8.716736 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392070 33 H 5.716601 4.913661 6.811559 6.150914 7.004304 34 H 7.061198 6.471599 8.276082 7.777676 8.598575 35 H 6.222065 4.681320 7.161945 5.866658 7.015298 36 H 7.683695 6.360624 8.741683 7.599554 8.710866 37 H 6.510969 5.556093 7.609426 6.806605 7.744247 38 H 6.936635 5.244660 7.785586 6.317982 7.521588 39 H 8.811550 7.019150 9.696231 8.094244 9.382621 40 H 11.148399 10.234068 12.384019 11.564579 12.581119 41 H 11.224396 9.493888 12.157798 10.573604 11.867261 42 H 9.172634 8.482714 10.281996 9.669662 10.513944 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613582 8.111380 10.314261 8.924598 10.002778 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320148 3.263549 0.000000 34 H 9.958577 2.611847 1.780344 0.000000 35 H 8.257366 3.059554 4.242083 4.737529 0.000000 36 H 9.989865 2.501010 4.711165 4.534436 1.776647 37 H 9.054058 2.479002 4.849972 4.878904 1.774639 38 H 8.686696 4.034336 2.585392 3.458181 3.474123 39 H 10.530983 4.299393 4.528266 4.585515 3.528661 40 H 13.938369 4.494636 6.149186 4.652194 6.463430 41 H 13.012011 5.787589 6.604601 6.125180 5.557262 42 H 11.782190 4.908986 3.592255 2.550533 6.832419 43 H 6.639453 5.148673 4.663680 5.376070 5.918428 44 H 10.974780 6.969641 4.762683 5.188528 7.113231 45 H 4.582564 6.843820 5.922703 7.083074 6.687663 46 H 4.600573 5.566144 4.424510 5.963728 3.823679 47 H 2.673619 8.956555 7.701449 9.117114 8.181578 48 H 2.675608 8.044562 6.640983 8.301189 6.083924 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431613 0.000000 40 H 4.968741 6.161687 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416386 7.182853 4.510511 5.360225 4.660054 43 H 6.816810 5.595016 6.660500 8.341608 9.345368 44 H 7.260883 8.336727 3.672705 4.689562 7.132959 45 H 7.995292 6.722497 7.465074 9.317526 11.187416 46 H 5.528204 4.943642 4.332822 5.999802 9.475945 47 H 9.728084 8.523260 8.816511 10.754359 13.287973 48 H 7.844789 7.220389 6.403109 8.068156 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480482 7.601260 0.000000 44 H 5.831084 4.164493 9.289959 0.000000 45 H 11.663236 9.220830 2.266865 10.095188 0.000000 46 H 8.473809 7.927343 4.788893 7.359070 4.295808 47 H 13.209492 11.097323 4.713984 11.244213 2.455380 48 H 10.516994 10.071920 6.344094 8.886274 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706962778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2048 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3519 815. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000252 -0.000001328 -0.000000929 2 9 0.000000174 -0.000001113 -0.000000276 3 9 -0.000000042 0.000000417 -0.000000042 4 8 -0.000000115 0.000000634 0.000000225 5 7 -0.000000008 -0.000000462 0.000001189 6 7 0.000000098 -0.000000054 -0.000000625 7 7 -0.000000202 0.000000135 0.000001715 8 7 -0.000000173 -0.000000442 0.000002282 9 7 -0.000000138 0.000001290 -0.000000048 10 6 0.000000019 0.000000019 0.000000086 11 6 0.000000099 -0.000000201 -0.000000727 12 6 0.000000018 -0.000000578 0.000000576 13 6 -0.000000004 0.000000103 -0.000000012 14 6 0.000000051 0.000000446 -0.000001265 15 6 0.000000098 -0.000000464 -0.000000691 16 6 0.000000041 -0.000000458 -0.000000110 17 6 -0.000000127 0.000000776 0.000000132 18 6 0.000000126 -0.000000461 -0.000000647 19 6 0.000000060 -0.000000358 -0.000000173 20 6 -0.000000153 0.000000882 0.000000150 21 6 0.000000010 -0.000000979 0.000001725 22 6 0.000000232 -0.000001160 -0.000000844 23 6 -0.000000021 0.000000327 -0.000000038 24 6 0.000000040 -0.000000087 -0.000000548 25 6 -0.000000154 -0.000000008 0.000002209 26 6 0.000000102 -0.000000448 -0.000000630 27 6 -0.000000058 0.000000619 -0.000000290 28 6 0.000000056 -0.000000102 -0.000000487 29 6 -0.000000132 0.000000975 -0.000000158 30 6 -0.000000027 0.000000642 -0.000000310 31 6 -0.000000166 0.000000969 -0.000000116 32 1 0.000000171 -0.000000634 -0.000000921 33 1 0.000000014 -0.000000643 0.000000626 34 1 0.000000117 -0.000001136 0.000000401 35 1 -0.000000025 0.000000891 -0.000001069 36 1 0.000000025 0.000000643 -0.000001257 37 1 0.000000113 0.000000302 -0.000001784 38 1 -0.000000144 0.000000648 0.000000781 39 1 -0.000000176 0.000001208 0.000000276 40 1 0.000000135 -0.000000806 -0.000000287 41 1 -0.000000206 0.000001411 0.000000242 42 1 0.000000026 -0.000001386 0.000001548 43 1 0.000000282 -0.000001578 -0.000000906 44 1 -0.000000301 0.000000487 0.000002644 45 1 0.000000207 -0.000000994 -0.000000834 46 1 -0.000000089 0.000000895 -0.000000209 47 1 0.000000106 -0.000000371 -0.000000591 48 1 -0.000000209 0.000001532 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000722 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 0.000000016 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 28 DE= 4.64D-11 DEPred=-1.20D-11 R=-3.86D+00 Trust test=-3.86D+00 RLast= 5.27D-05 DXMaxT set to 6.60D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00284 0.00300 0.00367 0.00509 Eigenvalues --- 0.00635 0.00969 0.01285 0.01382 0.01488 Eigenvalues --- 0.01796 0.01848 0.01948 0.02045 0.02062 Eigenvalues --- 0.02125 0.02132 0.02139 0.02160 0.02173 Eigenvalues --- 0.02176 0.02184 0.02202 0.02211 0.02222 Eigenvalues --- 0.02231 0.02243 0.02261 0.02268 0.02296 Eigenvalues --- 0.02467 0.02506 0.02570 0.02892 0.03892 Eigenvalues --- 0.04835 0.04892 0.05521 0.05608 0.05677 Eigenvalues --- 0.05718 0.05872 0.06150 0.06541 0.06700 Eigenvalues --- 0.06985 0.08132 0.08357 0.09340 0.12522 Eigenvalues --- 0.14504 0.15293 0.15425 0.15965 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16023 0.16107 0.16199 0.16819 0.17728 Eigenvalues --- 0.17835 0.18859 0.20030 0.21929 0.22026 Eigenvalues --- 0.22679 0.22725 0.23258 0.23908 0.24092 Eigenvalues --- 0.24178 0.24618 0.24769 0.24909 0.25010 Eigenvalues --- 0.25075 0.25690 0.25820 0.26332 0.27152 Eigenvalues --- 0.27576 0.28371 0.29272 0.30323 0.30802 Eigenvalues --- 0.32234 0.33088 0.33523 0.34437 0.34486 Eigenvalues --- 0.34516 0.34566 0.34818 0.34878 0.35152 Eigenvalues --- 0.35397 0.35403 0.35418 0.35488 0.35523 Eigenvalues --- 0.35571 0.35629 0.35718 0.36000 0.36035 Eigenvalues --- 0.36297 0.41172 0.41631 0.42348 0.42774 Eigenvalues --- 0.43025 0.44123 0.44783 0.45439 0.46306 Eigenvalues --- 0.46602 0.46880 0.47443 0.47520 0.47600 Eigenvalues --- 0.48296 0.48619 0.49974 0.50502 0.51991 Eigenvalues --- 0.53105 0.53927 0.55649 0.56489 0.61217 Eigenvalues --- 0.63404 0.66968 1.25951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.03895049D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13552909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 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3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 -0.00000 -0.00000 -0.90783 D31 1.25810 -0.00000 0.00000 -0.00000 -0.00000 1.25810 D32 -2.97603 0.00000 0.00000 -0.00000 -0.00000 -2.97603 D33 -2.97807 -0.00000 0.00000 -0.00000 -0.00000 -2.97807 D34 -0.81215 -0.00000 0.00000 -0.00000 -0.00000 -0.81215 D35 1.23691 0.00000 0.00000 -0.00000 -0.00000 1.23691 D36 1.18837 -0.00000 0.00000 -0.00000 -0.00000 1.18837 D37 -2.92889 -0.00000 0.00000 -0.00000 -0.00000 -2.92889 D38 -0.87983 0.00000 0.00000 -0.00000 -0.00000 -0.87983 D39 1.16345 -0.00000 0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 -0.00000 0.00000 -0.00000 -0.00000 -3.06912 D43 1.12959 0.00000 0.00000 -0.00000 -0.00000 1.12959 D44 -0.97027 -0.00000 0.00000 -0.00000 -0.00000 -0.97028 D45 -0.96422 -0.00000 0.00000 -0.00000 -0.00000 -0.96422 D46 -3.04869 -0.00000 0.00000 -0.00000 -0.00000 -3.04869 D47 1.13463 -0.00000 0.00000 -0.00000 -0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 -0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11832 0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 0.00000 0.00000 -0.00000 -0.00000 1.93801 D64 -1.23221 0.00000 0.00000 -0.00000 -0.00000 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3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13464 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04039 0.00000 0.00000 0.00003 0.00003 -3.04036 D90 0.10194 0.00000 0.00000 0.00003 0.00003 0.10198 D91 0.10659 0.00000 0.00000 0.00004 0.00004 0.10663 D92 -3.03426 0.00000 0.00000 0.00004 0.00004 -3.03422 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.461027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730744 2.573141 2 9 0 -3.567917 -1.090225 1.752935 3 9 0 -7.014347 -1.105432 -1.411754 4 8 0 -0.869917 0.259110 -1.274028 5 7 0 -2.106304 2.040719 0.703471 6 7 0 1.543500 -1.027870 0.242238 7 7 0 -1.797454 2.734071 -0.414100 8 7 0 -3.462429 3.760859 0.708575 9 7 0 8.630851 0.988215 -1.660694 10 6 0 -1.555182 -0.221019 -0.146504 11 6 0 -0.890259 -1.574980 0.260697 12 6 0 -1.417049 0.802586 1.005371 13 6 0 -3.035683 -0.462144 -0.472675 14 6 0 -0.804279 -2.529811 -0.933105 15 6 0 0.472515 -1.397057 0.874962 16 6 0 -3.968320 -0.881652 0.476793 17 6 0 -3.517373 -0.273640 -1.770356 18 6 0 2.644712 -0.978639 1.067320 19 6 0 -5.305812 -1.104432 0.193781 20 6 0 -4.851175 -0.484641 -2.105996 21 6 0 -3.101087 2.664949 1.355252 22 6 0 2.396622 -1.327555 2.372472 23 6 0 -5.725535 -0.896834 -1.112143 24 6 0 3.938126 -0.566814 0.502326 25 6 0 -2.640836 3.753587 -0.366407 26 6 0 5.121920 -0.609037 1.254137 27 6 0 3.997740 -0.117043 -0.824950 28 6 0 6.328525 -0.209984 0.703436 29 6 0 5.199905 0.283696 -1.386331 30 6 0 6.375430 0.240849 -0.624067 31 6 0 7.618760 0.652842 -1.196235 32 1 0 -1.537152 -2.017061 1.025097 33 1 0 -0.355837 1.022712 1.147669 34 1 0 -1.831617 0.413295 1.935265 35 1 0 -0.144043 -2.117025 -1.697057 36 1 0 -1.793262 -2.690979 -1.369750 37 1 0 -0.407323 -3.496458 -0.612072 38 1 0 -1.048423 1.217784 -1.335579 39 1 0 -2.809545 0.040304 -2.529204 40 1 0 -5.992640 -1.428033 0.966603 41 1 0 -5.212717 -0.335092 -3.117052 42 1 0 -3.517944 2.295167 2.281797 43 1 0 3.079461 -1.364556 3.209122 44 1 0 -2.653851 4.514877 -1.134229 45 1 0 5.107775 -0.963904 2.279535 46 1 0 3.082819 -0.086409 -1.406047 47 1 0 7.238787 -0.247516 1.292381 48 1 0 5.236056 0.631781 -2.413263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083348 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790621 7 N 5.942570 4.738757 6.553859 2.779430 1.350959 8 N 7.164031 4.963349 6.386917 4.786865 2.190430 9 N 9.355744 12.836772 15.786626 9.536545 11.044616 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680111 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226468 1.353649 3.590956 3.737220 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965356 3.804920 6.098007 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146333 5.865764 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627493 11.131508 5.191806 6.585956 25 C 7.083212 5.367830 6.620454 4.021355 2.089085 26 C 4.708440 8.717432 12.435528 6.561052 7.718269 27 C 4.974109 8.051816 11.071916 4.902780 6.652170 28 C 6.082935 9.990788 13.539132 7.479838 8.729949 29 C 6.292519 9.413679 12.293017 6.070910 7.799686 30 C 6.769715 10.309803 13.480321 7.274464 8.771642 31 C 8.195134 11.699471 14.739939 8.498159 10.005596 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289653 3.892083 7.444152 2.590749 2.073110 34 H 3.410941 2.304030 6.353719 3.353833 2.059437 35 H 4.378512 4.967865 6.950237 2.520291 5.186506 36 H 4.785719 3.932299 5.456689 3.092694 5.175442 37 H 3.819358 4.623047 7.071723 3.841415 5.939488 38 H 5.213689 4.605830 6.402764 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869575 3.426817 6.118107 4.878674 2.132741 43 H 2.448619 6.810534 11.104261 6.191326 6.690766 44 H 8.018335 6.370902 7.118906 4.616656 3.130240 45 H 4.440945 8.692577 12.672470 7.060905 7.972119 46 H 4.900065 7.430956 10.148458 3.970004 5.991806 47 H 6.784565 10.849291 14.532728 8.520223 9.639168 48 H 7.115453 9.891029 12.413433 6.222511 8.099962 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646669 12.631248 0.000000 10 C 3.225518 2.977055 4.497121 10.368717 0.000000 11 C 2.494565 4.454915 5.940356 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397243 1.547147 13 C 4.669054 3.428182 4.405817 11.816215 1.535060 14 C 3.024786 5.381841 7.023774 10.095919 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675741 12.915277 2.578405 17 C 5.498349 3.720736 4.735536 12.214076 2.547520 18 C 1.376899 5.975923 7.738779 6.866181 4.436943 19 C 6.849912 5.235666 5.228206 14.214388 3.868260 20 C 6.833825 4.748455 5.279649 13.569547 3.843523 21 C 6.037210 2.198828 1.322792 12.228890 3.601930 22 C 2.314201 6.469317 7.936561 7.777843 4.815228 23 C 7.395295 5.394492 5.489150 14.490001 4.333708 24 C 2.452437 6.680760 8.575517 5.396151 5.542291 25 C 6.382902 1.324001 1.353016 11.677902 4.126074 26 C 3.742252 7.863659 9.648041 4.833224 6.833451 27 C 2.826975 6.471625 8.546576 4.835885 5.595181 28 C 4.876280 8.714808 10.565529 3.510769 7.929399 29 C 4.212094 7.477473 9.566364 3.513262 6.886444 30 C 5.070274 8.547297 10.533275 2.592311 7.958392 31 C 6.465507 9.675140 11.665369 1.162981 9.275063 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938056 2.728760 4.164273 9.415342 2.158745 34 H 4.041623 3.302527 3.920523 11.078118 2.193748 35 H 2.791940 5.283264 7.165771 9.308201 2.826724 36 H 4.061824 5.508579 6.980814 11.058175 2.766535 37 H 3.260289 6.386795 7.984136 10.143988 3.501833 38 H 3.774988 1.925953 4.058721 9.687454 1.934130 39 H 5.269809 3.571326 4.975138 11.512407 2.705360 40 H 7.581441 6.068693 5.778680 15.052822 4.731482 41 H 7.577021 5.328201 5.871605 13.982721 4.713250 42 H 6.389099 3.228093 2.150899 12.839181 4.010021 43 H 3.357817 7.328765 8.678649 7.750392 5.835052 44 H 7.087627 2.103157 2.149015 11.834653 4.960985 45 H 4.105938 8.283289 9.911595 5.634558 7.129695 46 H 2.443910 5.723297 7.881204 5.656883 4.807871 47 H 5.843632 9.667243 11.442199 3.490778 8.910947 48 H 4.841600 7.608320 9.757082 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550334 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694228 8.339661 6.602518 4.730932 27 C 5.215050 5.789278 7.050690 5.375178 4.117688 28 C 7.360033 7.817313 9.441145 7.677028 5.977576 29 C 6.577042 7.055038 8.319612 6.646162 5.503326 30 C 7.541239 7.980811 9.438547 7.701967 6.306681 31 C 8.915675 9.301362 10.737033 9.008114 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153075 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286219 6.982977 45 H 6.358108 6.878758 8.610594 6.908365 4.862724 46 H 4.558424 5.182090 6.200679 4.615563 3.706007 47 H 8.301080 8.724023 10.427186 8.651738 6.875908 48 H 7.039289 7.481981 8.566459 6.976545 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310223 6.809760 4.518635 4.996294 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894756 4.354072 7.237855 5.569224 5.086683 26 C 9.127489 9.159555 2.511587 10.493206 10.524666 27 C 8.107853 7.575965 2.480669 9.411102 8.948715 28 C 10.321218 10.152114 3.780704 11.679794 11.530569 29 C 9.427917 8.743514 3.760705 10.714184 10.106061 30 C 10.462556 9.972273 4.273897 11.786860 11.347207 31 C 11.807376 11.189345 5.703207 13.117344 12.554712 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172085 5.124041 35 H 4.569122 3.844841 4.088381 5.589676 4.998900 36 H 3.378500 2.996093 5.344813 4.159299 3.841980 37 H 4.550115 4.626077 4.298219 5.510570 5.572312 38 H 4.027173 2.917035 4.923154 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797783 7.083154 4.371906 5.362608 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783229 4.907160 7.943569 6.353986 5.546868 45 H 9.253764 9.553600 2.745244 10.621342 10.892348 46 H 7.341394 6.612890 2.665625 8.600288 7.974758 47 H 11.254624 11.183739 4.657329 12.621734 12.560747 48 H 9.765421 8.823584 4.628496 10.997368 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792451 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630089 7.918541 0.000000 26 C 8.851388 3.032193 11.106277 1.402987 9.050913 27 C 7.930076 3.775239 9.758721 1.402678 7.698229 28 C 9.879660 4.415258 12.209359 2.425239 9.864274 29 C 9.060525 4.958138 10.992455 2.425382 8.634675 30 C 9.979897 5.222073 12.164123 2.803842 9.679812 31 C 11.201508 6.627848 13.434239 4.233171 10.750002 32 H 4.947333 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820985 6.133927 4.623978 3.869279 34 H 2.649134 4.593443 5.115244 6.025268 4.136432 35 H 6.397498 4.862028 5.743173 4.889227 6.516801 36 H 6.149959 5.780855 4.329906 6.392616 6.577043 37 H 7.006401 4.633978 5.940664 5.357949 7.590262 38 H 3.680799 5.665398 5.137792 5.606100 3.147279 39 H 4.697100 7.280223 3.374801 7.422252 4.300537 40 H 5.026393 8.506838 2.162106 9.978846 6.313532 41 H 5.784524 9.435142 2.144341 9.843348 5.558589 42 H 1.081201 6.936456 5.155692 8.182323 3.147903 43 H 7.607426 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222728 8.482691 1.081334 45 H 9.022655 2.737011 11.352030 2.164309 9.449693 46 H 7.309955 4.035904 8.850439 2.145746 6.970412 47 H 10.742411 5.077365 13.201400 3.408886 10.787369 48 H 9.372483 5.899546 11.143879 3.409092 8.716692 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716622 4.913645 6.811577 6.150900 7.004307 34 H 7.061217 6.471588 8.276098 7.777667 8.598578 35 H 6.222053 4.681332 7.161935 5.866668 7.015298 36 H 7.683684 6.360633 8.741674 7.599562 8.710866 37 H 6.510950 5.556109 7.609410 6.806618 7.744246 38 H 6.936645 5.244643 7.785594 6.317967 7.521586 39 H 8.811552 7.019143 9.696233 8.094238 9.382618 40 H 11.148403 10.234064 12.384023 11.564575 12.581119 41 H 11.224396 9.493882 12.157798 10.573599 11.867259 42 H 9.172662 8.482696 10.282021 9.669647 10.513948 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613605 8.111350 10.314281 8.924569 10.002774 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263548 0.000000 34 H 9.958580 2.611847 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737530 0.000000 36 H 9.989865 2.501010 4.711166 4.534436 1.776647 37 H 9.054057 2.479002 4.849972 4.878904 1.774639 38 H 8.686694 4.034336 2.585391 3.458180 3.474122 39 H 10.530981 4.299394 4.528267 4.585514 3.528660 40 H 13.938369 4.494636 6.149186 4.652194 6.463427 41 H 13.012008 5.787590 6.604601 6.125179 5.557259 42 H 11.782195 4.908985 3.592256 2.550534 6.832417 43 H 6.639451 5.148674 4.663680 5.376073 5.918428 44 H 10.974775 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843815 5.922738 7.083104 6.687643 46 H 4.600573 5.566148 4.424474 5.963703 3.823706 47 H 2.673619 8.956552 7.701476 9.117138 8.181563 48 H 2.675608 8.044565 6.640959 8.301171 6.083942 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061821 4.950633 0.000000 41 H 4.505102 6.273832 4.788153 2.502343 4.298725 42 H 6.416383 7.182852 4.510509 5.360220 4.660051 43 H 6.816810 5.595015 6.660497 8.341607 9.345371 44 H 7.260884 8.336727 3.672704 4.689562 7.132964 45 H 7.995272 6.722464 7.465092 9.317530 11.187423 46 H 5.528224 4.943675 4.332788 5.999791 9.475937 47 H 9.728070 8.523236 8.816526 10.754363 13.287980 48 H 7.844805 7.220413 6.403084 8.068146 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480482 7.601267 0.000000 44 H 5.831087 4.164493 9.289957 0.000000 45 H 11.663238 9.220877 2.266872 10.095230 0.000000 46 H 8.473801 7.927305 4.788889 7.359015 4.295808 47 H 13.209493 11.097361 4.713986 11.244247 2.455381 48 H 10.516987 10.071889 6.344090 8.886225 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707340590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000223 -0.000001414 -0.000000985 2 9 0.000000152 -0.000001103 -0.000000305 3 9 -0.000000079 0.000000411 -0.000000044 4 8 -0.000000052 0.000000568 0.000000209 5 7 -0.000000154 -0.000000595 0.000001523 6 7 0.000000074 -0.000000065 -0.000000600 7 7 -0.000000041 0.000000150 0.000001443 8 7 0.000000002 -0.000000713 0.000002263 9 7 -0.000000228 0.000001262 -0.000000009 10 6 -0.000000011 -0.000000074 0.000000087 11 6 0.000000052 -0.000000139 -0.000000699 12 6 0.000000075 -0.000000685 0.000000551 13 6 -0.000000047 0.000000135 -0.000000100 14 6 0.000000068 0.000000421 -0.000001275 15 6 0.000000182 -0.000000437 -0.000000671 16 6 0.000000043 -0.000000467 -0.000000044 17 6 -0.000000095 0.000000775 0.000000190 18 6 0.000000014 -0.000000498 -0.000000754 19 6 0.000000109 -0.000000361 -0.000000108 20 6 -0.000000161 0.000000887 0.000000139 21 6 -0.000000076 -0.000000724 0.000001627 22 6 0.000000247 -0.000001123 -0.000000762 23 6 -0.000000007 0.000000343 -0.000000085 24 6 0.000000085 -0.000000092 -0.000000496 25 6 -0.000000427 0.000000248 0.000002387 26 6 0.000000169 -0.000000425 -0.000000628 27 6 -0.000000091 0.000000627 -0.000000364 28 6 -0.000000003 -0.000000127 -0.000000380 29 6 -0.000000165 0.000000954 -0.000000197 30 6 -0.000000102 0.000000617 -0.000000277 31 6 0.000000068 0.000001043 -0.000000222 32 1 0.000000197 -0.000000615 -0.000000926 33 1 0.000000054 -0.000000618 0.000000630 34 1 0.000000100 -0.000001129 0.000000393 35 1 -0.000000026 0.000000894 -0.000001068 36 1 0.000000030 0.000000648 -0.000001252 37 1 0.000000104 0.000000306 -0.000001783 38 1 -0.000000177 0.000000712 0.000000784 39 1 -0.000000171 0.000001211 0.000000269 40 1 0.000000123 -0.000000811 -0.000000286 41 1 -0.000000214 0.000001414 0.000000229 42 1 0.000000088 -0.000001364 0.000001464 43 1 0.000000308 -0.000001570 -0.000000874 44 1 -0.000000268 0.000000439 0.000002648 45 1 0.000000200 -0.000000957 -0.000000812 46 1 -0.000000086 0.000000862 -0.000000225 47 1 0.000000118 -0.000000335 -0.000000579 48 1 -0.000000201 0.000001513 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000723 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 0.000000045 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 29 DE= -4.41D-11 DEPred=-3.46D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 7.29D-05 DXMaxT set to 6.60D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00247 0.00302 0.00351 0.00521 Eigenvalues --- 0.00657 0.00973 0.01297 0.01396 0.01487 Eigenvalues --- 0.01797 0.01873 0.01959 0.02047 0.02062 Eigenvalues --- 0.02125 0.02132 0.02149 0.02164 0.02173 Eigenvalues --- 0.02179 0.02182 0.02202 0.02208 0.02216 Eigenvalues --- 0.02231 0.02243 0.02261 0.02268 0.02296 Eigenvalues --- 0.02466 0.02506 0.02569 0.02895 0.03901 Eigenvalues --- 0.04846 0.04896 0.05522 0.05610 0.05679 Eigenvalues --- 0.05714 0.05872 0.06147 0.06547 0.06712 Eigenvalues --- 0.06989 0.08161 0.08361 0.09341 0.12562 Eigenvalues --- 0.14538 0.15272 0.15461 0.15965 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16024 0.16103 0.16201 0.16830 0.17687 Eigenvalues --- 0.17905 0.18858 0.19794 0.21912 0.22031 Eigenvalues --- 0.22671 0.22731 0.23307 0.24012 0.24081 Eigenvalues --- 0.24246 0.24617 0.24754 0.24915 0.25007 Eigenvalues --- 0.25069 0.25672 0.25829 0.26349 0.27148 Eigenvalues --- 0.27584 0.28371 0.29284 0.30337 0.30858 Eigenvalues --- 0.32274 0.33130 0.33493 0.34438 0.34490 Eigenvalues --- 0.34519 0.34599 0.34815 0.34921 0.35176 Eigenvalues --- 0.35398 0.35407 0.35426 0.35489 0.35523 Eigenvalues --- 0.35572 0.35627 0.35717 0.36009 0.36049 Eigenvalues --- 0.36261 0.41279 0.41635 0.42373 0.42774 Eigenvalues --- 0.42987 0.44120 0.44822 0.45433 0.46331 Eigenvalues --- 0.46624 0.47028 0.47443 0.47519 0.47649 Eigenvalues --- 0.48299 0.48648 0.49967 0.50643 0.52271 Eigenvalues --- 0.53117 0.53975 0.55744 0.56531 0.61313 Eigenvalues --- 0.63424 0.67201 1.26103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.45863065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25763 0.74237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 0.00000 -0.00000 1.90946 A5 2.27624 0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 0.00000 -0.00000 1.90266 A20 1.87316 0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 -0.00000 0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 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3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.319533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730750 2.573136 2 9 0 -3.567916 -1.090229 1.752933 3 9 0 -7.014348 -1.105426 -1.411753 4 8 0 -0.869917 0.259113 -1.274028 5 7 0 -2.106304 2.040717 0.703476 6 7 0 1.543501 -1.027871 0.242235 7 7 0 -1.797456 2.734071 -0.414095 8 7 0 -3.462428 3.760858 0.708587 9 7 0 8.630853 0.988212 -1.660694 10 6 0 -1.555182 -0.221019 -0.146505 11 6 0 -0.890259 -1.574981 0.260692 12 6 0 -1.417048 0.802583 1.005373 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804279 -2.529809 -0.933112 15 6 0 0.472515 -1.397059 0.874958 16 6 0 -3.968320 -0.881652 0.476792 17 6 0 -3.517374 -0.273635 -1.770357 18 6 0 2.644711 -0.978640 1.067318 19 6 0 -5.305812 -1.104431 0.193780 20 6 0 -4.851176 -0.484635 -2.105996 21 6 0 -3.101085 2.664946 1.355261 22 6 0 2.396621 -1.327559 2.372470 23 6 0 -5.725535 -0.896829 -1.112143 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640837 3.753587 -0.366397 26 6 0 5.121915 -0.609009 1.254146 27 6 0 3.997746 -0.117071 -0.824960 28 6 0 6.328520 -0.209957 0.703446 29 6 0 5.199911 0.283667 -1.386341 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652840 -1.196235 32 1 0 -1.537151 -2.017063 1.025091 33 1 0 -0.355836 1.022709 1.147670 34 1 0 -1.831616 0.413290 1.935265 35 1 0 -0.144042 -2.117022 -1.697063 36 1 0 -1.793262 -2.690975 -1.369758 37 1 0 -0.407324 -3.496457 -0.612081 38 1 0 -1.048425 1.217787 -1.335577 39 1 0 -2.809546 0.040310 -2.529203 40 1 0 -5.992640 -1.428033 0.966601 41 1 0 -5.212718 -0.335083 -3.117051 42 1 0 -3.517939 2.295162 2.281807 43 1 0 3.079460 -1.364564 3.209119 44 1 0 -2.653854 4.514879 -1.134217 45 1 0 5.107765 -0.963851 2.279553 46 1 0 3.082829 -0.086458 -1.406064 47 1 0 7.238777 -0.247466 1.292399 48 1 0 5.236066 0.631730 -2.413280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083348 3.611162 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127294 4.790621 7 N 5.942570 4.738756 6.553856 2.779430 1.350959 8 N 7.164029 4.963348 6.386916 4.786866 2.190430 9 N 9.355744 12.836773 15.786627 9.536547 11.044619 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680110 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400744 5.641014 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965354 3.804919 6.098008 4.204676 1.343158 22 C 1.713465 6.001321 10.145740 5.146333 5.865762 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131508 5.191807 6.585955 25 C 7.083212 5.367829 6.620452 4.021356 2.089085 26 C 4.708440 8.717427 12.435527 6.561048 7.718253 27 C 4.974110 8.051820 11.071919 4.902787 6.652187 28 C 6.082935 9.990783 13.539131 7.479835 8.729936 29 C 6.292520 9.413683 12.293021 6.070917 7.799701 30 C 6.769716 10.309803 13.480322 7.274466 8.771643 31 C 8.195134 11.699472 14.739940 8.498161 10.005598 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289653 3.892082 7.444151 2.590749 2.073110 34 H 3.410939 2.304029 6.353719 3.353833 2.059436 35 H 4.378512 4.967866 6.950239 2.520292 5.186507 36 H 4.785719 3.932300 5.456690 3.092693 5.175442 37 H 3.819359 4.623048 7.071723 3.841415 5.939488 38 H 5.213689 4.605830 6.402762 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869572 3.426817 6.118109 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191326 6.690765 44 H 8.018335 6.370900 7.118902 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060897 7.972092 46 H 4.900066 7.430964 10.148464 3.970019 5.991839 47 H 6.784565 10.849284 14.532726 8.520217 9.639147 48 H 7.115454 9.891035 12.413437 6.222521 8.099988 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646674 12.631251 0.000000 10 C 3.225518 2.977055 4.497122 10.368718 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428180 4.405817 11.816216 1.535060 14 C 3.024786 5.381841 7.023775 10.095918 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518747 4.310427 4.675741 12.915278 2.578405 17 C 5.498350 3.720734 4.735537 12.214078 2.547520 18 C 1.376899 5.975923 7.738777 6.866181 4.436943 19 C 6.849912 5.235663 5.228205 14.214389 3.868260 20 C 6.833826 4.748452 5.279650 13.569549 3.843523 21 C 6.037209 2.198828 1.322792 12.228891 3.601931 22 C 2.314201 6.469317 7.936558 7.777844 4.815228 23 C 7.395296 5.394489 5.489149 14.490002 4.333707 24 C 2.452437 6.680761 8.575516 5.396151 5.542291 25 C 6.382903 1.324001 1.353016 11.677907 4.126074 26 C 3.742253 7.863645 9.648021 4.833224 6.833447 27 C 2.826974 6.471645 8.546595 4.835885 5.595187 28 C 4.876280 8.714797 10.565513 3.510769 7.929395 29 C 4.212093 7.477492 9.566384 3.513262 6.886450 30 C 5.070274 8.547300 10.533276 2.592311 7.958393 31 C 6.465507 9.675145 11.665371 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938055 2.728761 4.164273 9.415343 2.158745 34 H 4.041621 3.302527 3.920523 11.078118 2.193748 35 H 2.791940 5.283265 7.165773 9.308200 2.826725 36 H 4.061825 5.508578 6.980815 11.058175 2.766534 37 H 3.260290 6.386795 7.984137 10.143987 3.501833 38 H 3.774990 1.925953 4.058722 9.687457 1.934130 39 H 5.269810 3.571325 4.975140 11.512409 2.705360 40 H 7.581441 6.068690 5.778679 15.052823 4.731482 41 H 7.577022 5.328198 5.871606 13.982723 4.713250 42 H 6.389098 3.228093 2.150899 12.839181 4.010022 43 H 3.357817 7.328766 8.678647 7.750393 5.835052 44 H 7.087628 2.103157 2.149015 11.834660 4.960985 45 H 4.105940 8.283263 9.911560 5.634558 7.129687 46 H 2.443907 5.723335 7.881242 5.656883 4.807883 47 H 5.843633 9.667223 11.442172 3.490778 8.910941 48 H 4.841599 7.608352 9.757115 3.495431 7.210167 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550332 7.042413 5.329562 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145168 26 C 6.169789 6.694215 8.339658 6.602526 4.730933 27 C 5.215049 5.789290 7.050695 5.375170 4.117687 28 C 7.360034 7.817303 9.441142 7.677035 5.977577 29 C 6.577041 7.055049 8.319617 6.646155 5.503325 30 C 7.541239 7.980811 9.438547 7.701967 6.306682 31 C 8.915675 9.301363 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358111 6.878737 8.610588 6.908380 4.862726 46 H 4.558422 5.182115 6.200688 4.615546 3.706006 47 H 8.301081 8.724007 10.427181 8.651748 6.875909 48 H 7.039287 7.481999 8.566466 6.976533 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809758 4.518635 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894754 4.354072 7.237854 5.569222 5.086681 26 C 9.127486 9.159553 2.511587 10.493203 10.524664 27 C 8.107858 7.575970 2.480669 9.411105 8.948719 28 C 10.321215 10.152112 3.780704 11.679791 11.530568 29 C 9.427921 8.743519 3.760706 10.714188 10.106065 30 C 10.462556 9.972275 4.273898 11.786861 11.347208 31 C 11.807377 11.189347 5.703207 13.117345 12.554714 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767421 4.172084 5.124041 35 H 4.569123 3.844842 4.088381 5.589677 4.998902 36 H 3.378502 2.996093 5.344814 4.159300 3.841981 37 H 4.550115 4.626077 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797786 7.083151 4.371908 5.362611 43 H 7.574301 8.336878 2.219292 8.914748 9.587477 44 H 5.783227 4.907159 7.943569 6.353983 5.546865 45 H 9.253758 9.553596 2.745245 10.621338 10.892346 46 H 7.341402 6.612898 2.665625 8.600295 7.974765 47 H 11.254619 11.183736 4.657330 12.621730 12.560744 48 H 9.765428 8.823591 4.628496 10.997373 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065774 8.848586 0.000000 24 C 7.792448 2.540160 9.803150 0.000000 25 C 2.088318 7.661294 5.630086 7.918541 0.000000 26 C 8.851369 3.032192 11.106275 1.402987 9.050897 27 C 7.930093 3.775240 9.758724 1.402679 7.698251 28 C 9.879645 4.415258 12.209358 2.425239 9.864260 29 C 9.060541 4.958139 10.992458 2.425382 8.634696 30 C 9.979897 5.222074 12.164124 2.803843 9.679816 31 C 11.201509 6.627849 13.434240 4.233172 10.750006 32 H 4.947334 4.214903 4.833762 5.688160 6.037778 33 H 3.205687 3.820984 6.133926 4.623977 3.869280 34 H 2.649134 4.593440 5.115244 6.025266 4.136432 35 H 6.397499 4.862028 5.743175 4.889228 6.516802 36 H 6.149960 5.780855 4.329907 6.392617 6.577043 37 H 7.006402 4.633980 5.940665 5.357951 7.590262 38 H 3.680800 5.665398 5.137790 5.606101 3.147280 39 H 4.697102 7.280223 3.374801 7.422253 4.300537 40 H 5.026393 8.506837 2.162106 9.978846 6.313529 41 H 5.784526 9.435142 2.144341 9.843350 5.558588 42 H 1.081201 6.936451 5.155695 8.182320 3.147903 43 H 7.607423 1.080565 9.819370 2.949652 8.467679 44 H 3.133651 8.481641 6.222724 8.482692 1.081334 45 H 9.022622 2.737009 11.352026 2.164310 9.449663 46 H 7.309988 4.035905 8.850445 2.145746 6.970452 47 H 10.742386 5.077365 13.201398 3.408886 10.787345 48 H 9.372511 5.899548 11.143885 3.409092 8.716728 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716607 4.913659 6.811565 6.150912 7.004307 34 H 7.061204 6.471598 8.276088 7.777676 8.598577 35 H 6.222061 4.681322 7.161941 5.866660 7.015298 36 H 7.683692 6.360626 8.741680 7.599555 8.710865 37 H 6.510963 5.556097 7.609421 6.806607 7.744246 38 H 6.936638 5.244656 7.785588 6.317979 7.521588 39 H 8.811551 7.019148 9.696232 8.094243 9.382620 40 H 11.148400 10.234067 12.384020 11.564578 12.581120 41 H 11.224395 9.493886 12.157798 10.573602 11.867261 42 H 9.172643 8.482711 10.282004 9.669660 10.513947 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613589 8.111374 10.314268 8.924592 10.002779 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263548 0.000000 34 H 9.958580 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242083 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054057 2.479002 4.849973 4.878904 1.774639 38 H 8.686696 4.034336 2.585392 3.458181 3.474123 39 H 10.530982 4.299393 4.528266 4.585514 3.528661 40 H 13.938370 4.494637 6.149185 4.652194 6.463429 41 H 13.012010 5.787590 6.604601 6.125179 5.557261 42 H 11.782194 4.908986 3.592255 2.550534 6.832419 43 H 6.639452 5.148673 4.663680 5.376071 5.918428 44 H 10.974781 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843819 5.922713 7.083083 6.687658 46 H 4.600573 5.566145 4.424503 5.963723 3.823685 47 H 2.673619 8.956554 7.701457 9.117122 8.181574 48 H 2.675608 8.044562 6.640979 8.301186 6.083927 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360223 4.660053 43 H 6.816810 5.595016 6.660498 8.341608 9.345369 44 H 7.260883 8.336727 3.672705 4.689562 7.132961 45 H 7.995286 6.722489 7.465078 9.317527 11.187418 46 H 5.528208 4.943649 4.332814 5.999799 9.475943 47 H 9.728080 8.523253 8.816515 10.754360 13.287976 48 H 7.844792 7.220395 6.403104 8.068153 11.905884 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601262 0.000000 44 H 5.831085 4.164493 9.289958 0.000000 45 H 11.663236 9.220843 2.266867 10.095199 0.000000 46 H 8.473806 7.927335 4.788892 7.359057 4.295808 47 H 13.209492 11.097335 4.713984 11.244223 2.455380 48 H 10.516992 10.071914 6.344093 8.886264 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706817824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2301 2163. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000264 -0.000001340 -0.000000929 2 9 0.000000167 -0.000001111 -0.000000281 3 9 -0.000000054 0.000000416 -0.000000044 4 8 -0.000000119 0.000000639 0.000000239 5 7 -0.000000051 -0.000000443 0.000001247 6 7 0.000000092 -0.000000064 -0.000000627 7 7 -0.000000189 0.000000118 0.000001688 8 7 -0.000000181 -0.000000502 0.000002328 9 7 -0.000000166 0.000001281 -0.000000034 10 6 -0.000000001 0.000000005 0.000000062 11 6 0.000000077 -0.000000190 -0.000000734 12 6 0.000000020 -0.000000589 0.000000586 13 6 -0.000000026 0.000000103 -0.000000013 14 6 0.000000051 0.000000448 -0.000001256 15 6 0.000000111 -0.000000463 -0.000000702 16 6 0.000000069 -0.000000450 -0.000000137 17 6 -0.000000104 0.000000772 0.000000168 18 6 0.000000110 -0.000000458 -0.000000649 19 6 0.000000074 -0.000000360 -0.000000151 20 6 -0.000000132 0.000000888 0.000000138 21 6 0.000000015 -0.000000963 0.000001714 22 6 0.000000231 -0.000001163 -0.000000830 23 6 -0.000000039 0.000000322 -0.000000040 24 6 0.000000065 -0.000000089 -0.000000530 25 6 -0.000000140 0.000000031 0.000002185 26 6 0.000000098 -0.000000445 -0.000000640 27 6 -0.000000066 0.000000616 -0.000000285 28 6 0.000000046 -0.000000111 -0.000000461 29 6 -0.000000149 0.000000976 -0.000000181 30 6 -0.000000068 0.000000623 -0.000000277 31 6 -0.000000075 0.000000999 -0.000000159 32 1 0.000000169 -0.000000632 -0.000000921 33 1 0.000000021 -0.000000639 0.000000624 34 1 0.000000120 -0.000001130 0.000000396 35 1 -0.000000024 0.000000892 -0.000001069 36 1 0.000000029 0.000000643 -0.000001255 37 1 0.000000115 0.000000301 -0.000001785 38 1 -0.000000144 0.000000645 0.000000774 39 1 -0.000000183 0.000001208 0.000000275 40 1 0.000000129 -0.000000806 -0.000000288 41 1 -0.000000211 0.000001412 0.000000237 42 1 0.000000043 -0.000001379 0.000001518 43 1 0.000000281 -0.000001576 -0.000000906 44 1 -0.000000302 0.000000490 0.000002642 45 1 0.000000208 -0.000000988 -0.000000836 46 1 -0.000000093 0.000000893 -0.000000213 47 1 0.000000113 -0.000000364 -0.000000596 48 1 -0.000000200 0.000001534 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 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 30 DE= 2.36D-11 DEPred=-1.32D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00282 0.00293 0.00363 0.00511 Eigenvalues --- 0.00628 0.00970 0.01291 0.01384 0.01487 Eigenvalues --- 0.01796 0.01855 0.01951 0.02045 0.02062 Eigenvalues --- 0.02125 0.02131 0.02141 0.02160 0.02173 Eigenvalues --- 0.02176 0.02185 0.02202 0.02211 0.02222 Eigenvalues --- 0.02231 0.02244 0.02261 0.02268 0.02296 Eigenvalues --- 0.02469 0.02506 0.02570 0.02894 0.03895 Eigenvalues --- 0.04832 0.04891 0.05523 0.05608 0.05677 Eigenvalues --- 0.05720 0.05876 0.06158 0.06540 0.06700 Eigenvalues --- 0.06990 0.08134 0.08355 0.09328 0.12511 Eigenvalues --- 0.14486 0.15296 0.15363 0.15964 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16025 0.16098 0.16203 0.16816 0.17703 Eigenvalues --- 0.17835 0.18844 0.20036 0.21944 0.22032 Eigenvalues --- 0.22679 0.22728 0.23253 0.23915 0.24086 Eigenvalues --- 0.24187 0.24617 0.24769 0.24913 0.25012 Eigenvalues --- 0.25069 0.25677 0.25821 0.26330 0.27139 Eigenvalues --- 0.27589 0.28375 0.29306 0.30346 0.30883 Eigenvalues --- 0.32308 0.33129 0.33522 0.34438 0.34488 Eigenvalues --- 0.34516 0.34575 0.34819 0.34877 0.35155 Eigenvalues --- 0.35397 0.35403 0.35418 0.35487 0.35523 Eigenvalues --- 0.35575 0.35629 0.35719 0.35999 0.36054 Eigenvalues --- 0.36294 0.41143 0.41604 0.42353 0.42772 Eigenvalues --- 0.43038 0.44163 0.44792 0.45435 0.46308 Eigenvalues --- 0.46632 0.46994 0.47457 0.47516 0.47623 Eigenvalues --- 0.48303 0.48607 0.49961 0.50623 0.52034 Eigenvalues --- 0.53105 0.53910 0.55560 0.56498 0.61324 Eigenvalues --- 0.63342 0.67206 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.74912460D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12513455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 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 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.400762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730744 2.573140 2 9 0 -3.567917 -1.090226 1.752935 3 9 0 -7.014347 -1.105432 -1.411754 4 8 0 -0.869917 0.259111 -1.274027 5 7 0 -2.106305 2.040719 0.703472 6 7 0 1.543501 -1.027870 0.242238 7 7 0 -1.797455 2.734071 -0.414099 8 7 0 -3.462431 3.760858 0.708577 9 7 0 8.630852 0.988212 -1.660695 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574980 0.260696 12 6 0 -1.417049 0.802586 1.005372 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529810 -0.933106 15 6 0 0.472515 -1.397057 0.874962 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517373 -0.273639 -1.770357 18 6 0 2.644712 -0.978638 1.067319 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851174 -0.484640 -2.105996 21 6 0 -3.101088 2.664948 1.355253 22 6 0 2.396622 -1.327554 2.372472 23 6 0 -5.725534 -0.896834 -1.112144 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640837 3.753587 -0.366404 26 6 0 5.121920 -0.609033 1.254138 27 6 0 3.997742 -0.117047 -0.824951 28 6 0 6.328525 -0.209981 0.703438 29 6 0 5.199907 0.283691 -1.386333 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652840 -1.196236 32 1 0 -1.537151 -2.017061 1.025096 33 1 0 -0.355838 1.022712 1.147670 34 1 0 -1.831618 0.413294 1.935265 35 1 0 -0.144042 -2.117024 -1.697058 36 1 0 -1.793261 -2.690977 -1.369751 37 1 0 -0.407323 -3.496457 -0.612073 38 1 0 -1.048424 1.217785 -1.335578 39 1 0 -2.809545 0.040305 -2.529203 40 1 0 -5.992640 -1.428034 0.966602 41 1 0 -5.212716 -0.335090 -3.117052 42 1 0 -3.517944 2.295165 2.281799 43 1 0 3.079461 -1.364556 3.209122 44 1 0 -2.653853 4.514877 -1.134226 45 1 0 5.107774 -0.963896 2.279538 46 1 0 3.082821 -0.086416 -1.406050 47 1 0 7.238786 -0.247510 1.292384 48 1 0 5.236058 0.631772 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083348 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790622 7 N 5.942569 4.738757 6.553858 2.779430 1.350959 8 N 7.164030 4.963349 6.386916 4.786865 2.190430 9 N 9.355744 12.836773 15.786627 9.536546 11.044619 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680110 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226468 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965355 3.804919 6.098007 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146333 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627494 11.131508 5.191807 6.585957 25 C 7.083212 5.367830 6.620453 4.021355 2.089085 26 C 4.708440 8.717431 12.435528 6.561052 7.718268 27 C 4.974109 8.051817 11.071917 4.902781 6.652174 28 C 6.082935 9.990788 13.539132 7.479838 8.729949 29 C 6.292519 9.413680 12.293018 6.070912 7.799690 30 C 6.769715 10.309804 13.480321 7.274465 8.771644 31 C 8.195134 11.699472 14.739940 8.498160 10.005599 32 H 2.771163 2.347931 6.063743 3.303352 4.110104 33 H 3.289653 3.892083 7.444152 2.590749 2.073110 34 H 3.410940 2.304030 6.353719 3.353833 2.059437 35 H 4.378512 4.967865 6.950237 2.520291 5.186506 36 H 4.785719 3.932299 5.456689 3.092693 5.175442 37 H 3.819359 4.623047 7.071722 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869574 3.426816 6.118107 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191326 6.690766 44 H 8.018335 6.370902 7.118905 4.616656 3.130240 45 H 4.440945 8.692576 12.672469 7.060904 7.972116 46 H 4.900066 7.430958 10.148459 3.970007 5.991812 47 H 6.784565 10.849290 14.532728 8.520222 9.639166 48 H 7.115454 9.891031 12.413433 6.222513 8.099968 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610276 10.646672 12.631251 0.000000 10 C 3.225518 2.977055 4.497121 10.368718 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397245 1.547147 13 C 4.669054 3.428182 4.405817 11.816216 1.535060 14 C 3.024786 5.381842 7.023774 10.095919 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556955 16 C 5.518747 4.310429 4.675741 12.915278 2.578405 17 C 5.498349 3.720736 4.735536 12.214077 2.547520 18 C 1.376899 5.975923 7.738780 6.866181 4.436943 19 C 6.849912 5.235666 5.228205 14.214389 3.868260 20 C 6.833825 4.748454 5.279649 13.569548 3.843523 21 C 6.037211 2.198828 1.322792 12.228893 3.601930 22 C 2.314201 6.469317 7.936560 7.777843 4.815228 23 C 7.395295 5.394492 5.489149 14.490002 4.333707 24 C 2.452437 6.680761 8.575519 5.396151 5.542291 25 C 6.382903 1.324001 1.353016 11.677905 4.126074 26 C 3.742252 7.863658 9.648039 4.833224 6.833451 27 C 2.826975 6.471629 8.546580 4.835885 5.595183 28 C 4.876280 8.714808 10.565529 3.510769 7.929399 29 C 4.212094 7.477478 9.566370 3.513263 6.886446 30 C 5.070274 8.547299 10.533278 2.592311 7.958393 31 C 6.465507 9.675143 11.665372 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938057 2.728760 4.164273 9.415344 2.158745 34 H 4.041623 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283265 7.165772 9.308200 2.826725 36 H 4.061824 5.508579 6.980814 11.058175 2.766535 37 H 3.260289 6.386795 7.984136 10.143987 3.501833 38 H 3.774989 1.925953 4.058721 9.687455 1.934130 39 H 5.269809 3.571326 4.975138 11.512407 2.705360 40 H 7.581441 6.068692 5.778680 15.052823 4.731482 41 H 7.577021 5.328200 5.871604 13.982722 4.713250 42 H 6.389100 3.228093 2.150899 12.839184 4.010021 43 H 3.357817 7.328765 8.678649 7.750392 5.835052 44 H 7.087628 2.103157 2.149015 11.834657 4.960985 45 H 4.105938 8.283287 9.911591 5.634558 7.129694 46 H 2.443909 5.723304 7.881211 5.656883 4.807874 47 H 5.843632 9.667242 11.442197 3.490778 8.910947 48 H 4.841600 7.608327 9.757089 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550334 7.042414 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694227 8.339661 6.602519 4.730932 27 C 5.215050 5.789280 7.050691 5.375177 4.117687 28 C 7.360033 7.817312 9.441145 7.677029 5.977576 29 C 6.577042 7.055041 8.319614 6.646161 5.503326 30 C 7.541239 7.980812 9.438547 7.701966 6.306681 31 C 8.915675 9.301364 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358109 6.878755 8.610593 6.908367 4.862724 46 H 4.558424 5.182095 6.200681 4.615560 3.706007 47 H 8.301080 8.724022 10.427186 8.651739 6.875908 48 H 7.039289 7.481985 8.566460 6.976543 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310223 6.809761 4.518634 4.996294 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264697 9.168527 25 C 4.894755 4.354072 7.237855 5.569223 5.086682 26 C 9.127489 9.159555 2.511587 10.493206 10.524666 27 C 8.107854 7.575966 2.480669 9.411103 8.948716 28 C 10.321218 10.152114 3.780704 11.679794 11.530569 29 C 9.427919 8.743515 3.760706 10.714185 10.106061 30 C 10.462556 9.972274 4.273897 11.786861 11.347207 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172085 5.124041 35 H 4.569122 3.844841 4.088380 5.589676 4.998900 36 H 3.378500 2.996092 5.344813 4.159299 3.841980 37 H 4.550114 4.626077 4.298219 5.510570 5.572312 38 H 4.027173 2.917034 4.923154 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797783 7.083155 4.371906 5.362608 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943570 6.353985 5.546867 45 H 9.253764 9.553599 2.745244 10.621342 10.892348 46 H 7.341396 6.612891 2.665625 8.600289 7.974759 47 H 11.254624 11.183739 4.657330 12.621734 12.560746 48 H 9.765423 8.823586 4.628496 10.997369 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792452 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630088 7.918542 0.000000 26 C 8.851386 3.032193 11.106277 1.402987 9.050912 27 C 7.930080 3.775239 9.758721 1.402678 7.698234 28 C 9.879660 4.415258 12.209359 2.425239 9.864273 29 C 9.060529 4.958138 10.992456 2.425382 8.634680 30 C 9.979899 5.222074 12.164123 2.803842 9.679815 31 C 11.201511 6.627848 13.434239 4.233172 10.750005 32 H 4.947333 4.214904 4.833762 5.688160 6.037778 33 H 3.205687 3.820985 6.133927 4.623979 3.869279 34 H 2.649134 4.593443 5.115244 6.025269 4.136432 35 H 6.397498 4.862028 5.743174 4.889227 6.516801 36 H 6.149959 5.780855 4.329906 6.392616 6.577043 37 H 7.006401 4.633979 5.940664 5.357949 7.590262 38 H 3.680799 5.665398 5.137791 5.606100 3.147279 39 H 4.697100 7.280222 3.374801 7.422252 4.300537 40 H 5.026392 8.506838 2.162106 9.978846 6.313531 41 H 5.784524 9.435142 2.144341 9.843348 5.558589 42 H 1.081201 6.936455 5.155692 8.182324 3.147903 43 H 7.607425 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222727 8.482692 1.081334 45 H 9.022651 2.737011 11.352029 2.164310 9.449690 46 H 7.309961 4.035904 8.850440 2.145746 6.970420 47 H 10.742409 5.077365 13.201400 3.408886 10.787368 48 H 9.372489 5.899546 11.143880 3.409092 8.716700 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716621 4.913648 6.811577 6.150904 7.004309 34 H 7.061216 6.471591 8.276098 7.777669 8.598579 35 H 6.222054 4.681330 7.161935 5.866666 7.015297 36 H 7.683685 6.360632 8.741674 7.599561 8.710865 37 H 6.510951 5.556106 7.609411 6.806616 7.744245 38 H 6.936645 5.244645 7.785594 6.317970 7.521587 39 H 8.811552 7.019144 9.696233 8.094239 9.382619 40 H 11.148403 10.234065 12.384023 11.564576 12.581120 41 H 11.224396 9.493883 12.157798 10.573599 11.867259 42 H 9.172661 8.482700 10.282020 9.669651 10.513950 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613604 8.111355 10.314281 8.924575 10.002777 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611847 1.780343 0.000000 35 H 8.257366 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474123 39 H 10.530981 4.299394 4.528266 4.585514 3.528660 40 H 13.938370 4.494636 6.149186 4.652194 6.463427 41 H 13.012008 5.787590 6.604601 6.125179 5.557259 42 H 11.782197 4.908985 3.592256 2.550534 6.832418 43 H 6.639451 5.148674 4.663680 5.376073 5.918428 44 H 10.974779 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843815 5.922735 7.083102 6.687645 46 H 4.600573 5.566148 4.424480 5.963707 3.823702 47 H 2.673619 8.956552 7.701474 9.117136 8.181564 48 H 2.675608 8.044564 6.640963 8.301174 6.083939 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685589 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502343 4.298725 42 H 6.416383 7.182851 4.510509 5.360221 4.660051 43 H 6.816810 5.595016 6.660497 8.341607 9.345371 44 H 7.260883 8.336727 3.672705 4.689562 7.132963 45 H 7.995274 6.722468 7.465090 9.317529 11.187422 46 H 5.528222 4.943671 4.332793 5.999792 9.475938 47 H 9.728071 8.523238 8.816525 10.754362 13.287980 48 H 7.844802 7.220410 6.403088 8.068147 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480482 7.601266 0.000000 44 H 5.831086 4.164493 9.289957 0.000000 45 H 11.663237 9.220873 2.266871 10.095226 0.000000 46 H 8.473801 7.927311 4.788890 7.359023 4.295808 47 H 13.209493 11.097359 4.713985 11.244246 2.455381 48 H 10.516988 10.071895 6.344090 8.886233 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706856394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2497 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000235 -0.000001379 -0.000000977 2 9 0.000000165 -0.000001107 -0.000000291 3 9 -0.000000057 0.000000416 -0.000000041 4 8 -0.000000070 0.000000600 0.000000225 5 7 -0.000000082 -0.000000560 0.000001390 6 7 0.000000055 -0.000000056 -0.000000607 7 7 -0.000000107 0.000000149 0.000001549 8 7 -0.000000055 -0.000000610 0.000002266 9 7 -0.000000167 0.000001282 -0.000000035 10 6 0.000000003 -0.000000043 0.000000074 11 6 0.000000073 -0.000000153 -0.000000705 12 6 0.000000058 -0.000000651 0.000000563 13 6 -0.000000026 0.000000120 -0.000000046 14 6 0.000000062 0.000000429 -0.000001263 15 6 0.000000144 -0.000000457 -0.000000685 16 6 0.000000037 -0.000000463 -0.000000078 17 6 -0.000000113 0.000000775 0.000000160 18 6 0.000000067 -0.000000483 -0.000000703 19 6 0.000000087 -0.000000359 -0.000000141 20 6 -0.000000160 0.000000884 0.000000142 21 6 -0.000000053 -0.000000795 0.000001651 22 6 0.000000233 -0.000001147 -0.000000785 23 6 -0.000000018 0.000000333 -0.000000061 24 6 0.000000071 -0.000000088 -0.000000529 25 6 -0.000000332 0.000000150 0.000002323 26 6 0.000000197 -0.000000420 -0.000000633 27 6 -0.000000037 0.000000642 -0.000000373 28 6 0.000000043 -0.000000058 -0.000000572 29 6 -0.000000019 0.000000958 -0.000000112 30 6 -0.000000017 0.000000643 -0.000000313 31 6 -0.000000265 0.000000934 -0.000000070 32 1 0.000000183 -0.000000619 -0.000000922 33 1 0.000000040 -0.000000630 0.000000625 34 1 0.000000104 -0.000001130 0.000000397 35 1 -0.000000025 0.000000893 -0.000001069 36 1 0.000000027 0.000000643 -0.000001257 37 1 0.000000108 0.000000304 -0.000001787 38 1 -0.000000169 0.000000685 0.000000781 39 1 -0.000000174 0.000001212 0.000000269 40 1 0.000000130 -0.000000807 -0.000000289 41 1 -0.000000209 0.000001414 0.000000237 42 1 0.000000063 -0.000001380 0.000001507 43 1 0.000000305 -0.000001573 -0.000000880 44 1 -0.000000281 0.000000451 0.000002654 45 1 0.000000193 -0.000000970 -0.000000804 46 1 -0.000000098 0.000000866 -0.000000218 47 1 0.000000073 -0.000000347 -0.000000588 48 1 -0.000000219 0.000001500 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000721 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 0.000000031 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 31 DE= 2.55D-11 DEPred=-1.40D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00249 0.00298 0.00353 0.00520 Eigenvalues --- 0.00648 0.00972 0.01295 0.01396 0.01486 Eigenvalues --- 0.01797 0.01870 0.01959 0.02047 0.02062 Eigenvalues --- 0.02125 0.02131 0.02145 0.02163 0.02173 Eigenvalues --- 0.02178 0.02184 0.02202 0.02210 0.02218 Eigenvalues --- 0.02231 0.02244 0.02262 0.02268 0.02296 Eigenvalues --- 0.02464 0.02506 0.02569 0.02897 0.03902 Eigenvalues --- 0.04841 0.04894 0.05522 0.05610 0.05678 Eigenvalues --- 0.05715 0.05873 0.06154 0.06545 0.06708 Eigenvalues --- 0.06992 0.08155 0.08358 0.09334 0.12551 Eigenvalues --- 0.14541 0.15291 0.15420 0.15966 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16025 0.16100 0.16207 0.16832 0.17680 Eigenvalues --- 0.17880 0.18843 0.19838 0.21919 0.22037 Eigenvalues --- 0.22676 0.22739 0.23298 0.23996 0.24083 Eigenvalues --- 0.24223 0.24619 0.24754 0.24918 0.25012 Eigenvalues --- 0.25066 0.25658 0.25829 0.26367 0.27143 Eigenvalues --- 0.27581 0.28379 0.29306 0.30356 0.30933 Eigenvalues --- 0.32322 0.33156 0.33504 0.34439 0.34489 Eigenvalues --- 0.34515 0.34608 0.34816 0.34926 0.35176 Eigenvalues --- 0.35396 0.35409 0.35414 0.35488 0.35522 Eigenvalues --- 0.35578 0.35632 0.35721 0.36008 0.36078 Eigenvalues --- 0.36255 0.41137 0.41601 0.42365 0.42783 Eigenvalues --- 0.43095 0.44204 0.44818 0.45450 0.46279 Eigenvalues --- 0.46632 0.47071 0.47461 0.47523 0.47674 Eigenvalues --- 0.48318 0.48629 0.49930 0.50689 0.52151 Eigenvalues --- 0.53100 0.53921 0.55610 0.56535 0.61355 Eigenvalues --- 0.63360 0.67400 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.79195414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06429575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 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0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 0.00000 0.00000 -0.00001 -0.00001 -3.13465 D87 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D88 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D89 -3.04036 -0.00000 0.00000 -0.00009 -0.00009 -3.04045 D90 0.10197 -0.00000 0.00000 -0.00009 -0.00009 0.10189 D91 0.10662 -0.00000 0.00000 -0.00009 -0.00009 0.10653 D92 -3.03423 -0.00000 0.00000 -0.00009 -0.00009 -3.03432 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00482 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00001 0.00001 -0.00658 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.981212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730743 2.573130 2 9 0 -3.567917 -1.090241 1.752924 3 9 0 -7.014344 -1.105421 -1.411768 4 8 0 -0.869916 0.259134 -1.274020 5 7 0 -2.106314 2.040713 0.703500 6 7 0 1.543504 -1.027871 0.242228 7 7 0 -1.797471 2.734079 -0.414064 8 7 0 -3.462452 3.760843 0.708626 9 7 0 8.630866 0.988171 -1.660707 10 6 0 -1.555182 -0.221011 -0.146504 11 6 0 -0.890257 -1.574976 0.260682 12 6 0 -1.417052 0.802580 1.005384 13 6 0 -3.035682 -0.462136 -0.472679 14 6 0 -0.804275 -2.529794 -0.933130 15 6 0 0.472517 -1.397057 0.874950 16 6 0 -3.968320 -0.881655 0.476783 17 6 0 -3.517371 -0.273619 -1.770359 18 6 0 2.644713 -0.978635 1.067314 19 6 0 -5.305810 -1.104435 0.193768 20 6 0 -4.851172 -0.484618 -2.106002 21 6 0 -3.101100 2.664928 1.355290 22 6 0 2.396619 -1.327550 2.372466 23 6 0 -5.725532 -0.896823 -1.112154 24 6 0 3.938129 -0.566814 0.502321 25 6 0 -2.640860 3.753588 -0.366357 26 6 0 5.121905 -0.608932 1.254169 27 6 0 3.997766 -0.117155 -0.824991 28 6 0 6.328512 -0.209890 0.703466 29 6 0 5.199934 0.283572 -1.386375 30 6 0 6.375440 0.240827 -0.624075 31 6 0 7.618772 0.652808 -1.196246 32 1 0 -1.537148 -2.017066 1.025077 33 1 0 -0.355841 1.022709 1.147682 34 1 0 -1.831617 0.413276 1.935274 35 1 0 -0.144040 -2.116999 -1.697078 36 1 0 -1.793257 -2.690959 -1.369777 37 1 0 -0.407316 -3.496443 -0.612108 38 1 0 -1.048430 1.217807 -1.335562 39 1 0 -2.809543 0.040335 -2.529202 40 1 0 -5.992639 -1.428045 0.966585 41 1 0 -5.212713 -0.335059 -3.117057 42 1 0 -3.517951 2.295133 2.281833 43 1 0 3.079456 -1.364558 3.209117 44 1 0 -2.653883 4.514887 -1.134171 45 1 0 5.107743 -0.963701 2.279601 46 1 0 3.082860 -0.086599 -1.406115 47 1 0 7.238758 -0.247339 1.292440 48 1 0 5.236102 0.631568 -2.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622008 4.273454 6.295632 0.000000 5 N 5.083332 3.611156 6.201716 2.934841 0.000000 6 N 2.562673 5.330358 8.716564 3.127297 4.790632 7 N 5.942558 4.738749 6.553849 2.779431 1.350959 8 N 7.164013 4.963335 6.386903 4.786867 2.190430 9 N 9.355746 12.836782 15.786630 9.536555 11.044652 10 C 3.867710 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365690 2.391586 3.840324 12 C 3.680096 2.961048 6.388488 2.406320 1.448858 13 C 5.016750 2.372994 4.138292 2.419280 2.917426 14 C 3.915053 4.113990 6.389279 2.810451 5.026271 15 C 1.751724 4.146092 7.833723 3.027072 4.300933 16 C 5.226464 1.353649 3.590956 3.737220 3.472564 17 C 6.256459 3.617036 3.612382 2.745760 3.669768 18 C 2.539318 6.251343 9.972928 4.400742 5.641018 19 C 6.530435 2.334833 2.344533 4.867328 4.515370 20 C 7.399077 4.111548 2.355137 4.134702 4.669566 21 C 5.965337 3.804908 6.098001 4.204676 1.343159 22 C 1.713465 6.001319 10.145738 5.146326 5.865752 23 C 7.491584 3.591850 1.339521 4.993941 5.002446 24 C 3.981114 7.627497 11.131509 5.191808 6.585967 25 C 7.083198 5.367818 6.620439 4.021357 2.089085 26 C 4.708441 8.717420 12.435524 6.561036 7.718225 27 C 4.974111 8.051838 11.071926 4.902811 6.652253 28 C 6.082935 9.990780 13.539128 7.479826 8.729920 29 C 6.292522 9.413701 12.293028 6.070939 7.799768 30 C 6.769717 10.309811 13.480324 7.274472 8.771670 31 C 8.195135 11.699480 14.739943 8.498168 10.005629 32 H 2.771164 2.347932 6.063743 3.303351 4.110101 33 H 3.289639 3.892083 7.444151 2.590745 2.073110 34 H 3.410922 2.304030 6.353723 3.353833 2.059436 35 H 4.378518 4.967865 6.950235 2.520294 5.186508 36 H 4.785724 3.932299 5.456688 3.092697 5.175443 37 H 3.819369 4.623049 7.071723 3.841417 5.939488 38 H 5.213681 4.605827 6.402759 0.977092 2.440096 39 H 6.464821 4.493321 4.499085 2.320670 3.866058 40 H 6.931583 2.571326 2.608550 5.840306 5.215843 41 H 8.354726 5.195418 2.597564 4.754970 5.467236 42 H 5.869552 3.426806 6.118106 4.878675 2.132741 43 H 2.448618 6.810530 11.104258 6.191319 6.690755 44 H 8.018323 6.370889 7.118886 4.616658 3.130239 45 H 4.440945 8.692553 12.672462 7.060875 7.972027 46 H 4.900068 7.430993 10.148475 3.970065 5.991949 47 H 6.784565 10.849274 14.532720 8.520201 9.639108 48 H 7.115456 9.891061 12.413448 6.222556 8.100088 6 7 8 9 10 6 N 0.000000 7 N 5.073964 0.000000 8 N 6.943263 2.255402 0.000000 9 N 7.610275 10.646715 12.631302 0.000000 10 C 3.225522 2.977054 4.497120 10.368728 0.000000 11 C 2.494566 4.454916 5.940354 10.045558 1.562417 12 C 3.563404 2.426982 3.608746 10.397266 1.547147 13 C 4.669057 3.428176 4.405810 11.816223 1.535060 14 C 3.024782 5.381843 7.023773 10.095907 2.552082 15 C 1.297555 4.886787 6.489651 8.870035 2.556954 16 C 5.518750 4.310420 4.675729 12.915285 2.578404 17 C 5.498351 3.720731 4.735532 12.214082 2.547520 18 C 1.376899 5.975929 7.738784 6.866182 4.436944 19 C 6.849914 5.235656 5.228191 14.214395 3.868260 20 C 6.833827 4.748447 5.279642 13.569552 3.843523 21 C 6.037220 2.198828 1.322792 12.228932 3.601929 22 C 2.314201 6.469310 7.936549 7.777846 4.815223 23 C 7.395297 5.394483 5.489137 14.490006 4.333707 24 C 2.452437 6.680777 8.575534 5.396151 5.542294 25 C 6.382918 1.324001 1.353016 11.677957 4.126072 26 C 3.742256 7.863619 9.647991 4.833224 6.833437 27 C 2.826970 6.471722 8.546678 4.835885 5.595210 28 C 4.876282 8.714783 10.565497 3.510769 7.929389 29 C 4.212091 7.477570 9.566471 3.513263 6.886471 30 C 5.070274 8.547332 10.533314 2.592311 7.958400 31 C 6.465506 9.675182 11.665417 1.162981 9.275072 32 H 3.328931 4.971144 6.098456 10.937705 2.144467 33 H 2.938066 2.728762 4.164274 9.415367 2.158744 34 H 4.041627 3.302527 3.920522 11.078137 2.193749 35 H 2.791938 5.283268 7.165772 9.308188 2.826725 36 H 4.061822 5.508579 6.980811 11.058164 2.766536 37 H 3.260282 6.386796 7.984134 10.143967 3.501834 38 H 3.774999 1.925955 4.058724 9.687478 1.934129 39 H 5.269812 3.571324 4.975138 11.512412 2.705360 40 H 7.581444 6.068682 5.778663 15.052829 4.731482 41 H 7.577022 5.328194 5.871599 13.982724 4.713250 42 H 6.389106 3.228093 2.150899 12.839218 4.010020 43 H 3.357817 7.328758 8.678638 7.750398 5.835046 44 H 7.087644 2.103157 2.149015 11.834717 4.960984 45 H 4.105947 8.283200 9.911484 5.634557 7.129667 46 H 2.443899 5.723462 7.881373 5.656883 4.807923 47 H 5.843636 9.667184 11.442126 3.490778 8.910928 48 H 4.841594 7.608469 9.757245 3.495431 7.210198 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566565 3.643391 1.396974 3.626592 4.917213 18 C 3.674546 4.435594 5.908065 4.278246 2.220476 19 C 4.441058 4.406571 2.451568 4.854417 5.825693 20 C 4.741194 4.809447 2.442182 4.683561 6.169301 21 C 4.905383 2.535112 3.622745 6.123513 5.431500 22 C 3.914640 4.577166 6.193035 4.755847 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938430 5.550340 7.042416 5.329560 3.583102 25 C 5.643703 3.476756 4.235507 6.570782 6.145170 26 C 6.169793 6.694193 8.339650 6.602544 4.730936 27 C 5.215045 5.789339 7.050711 5.375139 4.117685 28 C 7.360037 7.817289 9.441137 7.677047 5.977579 29 C 6.577037 7.055096 8.319632 6.646125 5.503324 30 C 7.541238 7.980829 9.438553 7.701958 6.306682 31 C 8.915674 9.301383 10.737041 9.008103 7.717562 32 H 1.094629 2.822271 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141395 2.572124 34 H 2.764699 1.090007 2.830964 4.236134 3.116187 35 H 2.164129 4.177057 3.549552 1.090838 2.741129 36 H 2.172377 4.241195 2.704821 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718983 38 H 3.220660 2.405894 2.741522 3.777046 3.746619 39 H 3.751845 3.874706 2.129061 3.629616 4.942294 40 H 5.153076 5.090500 3.427544 5.633994 6.465880 41 H 5.624068 5.718023 3.427586 5.387089 7.027503 42 H 5.095839 2.875902 3.927143 6.401558 5.615641 43 H 4.949360 5.456328 7.194783 5.796495 3.499361 44 H 6.491719 4.459671 5.035285 7.286220 6.982981 45 H 6.358120 6.878686 8.610574 6.908418 4.862732 46 H 4.558413 5.182198 6.200716 4.615489 3.706002 47 H 8.301086 8.723977 10.427171 8.651771 6.875912 48 H 7.039281 7.482068 8.566489 6.976487 6.133505 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755276 4.310223 6.809762 4.518626 4.996292 22 C 6.656191 7.297195 1.373577 8.007742 8.561406 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264700 9.168529 25 C 4.894744 4.354066 7.237862 5.569209 5.086673 26 C 9.127480 9.159547 2.511588 10.493199 10.524659 27 C 8.107873 7.575981 2.480669 9.411117 8.948728 28 C 10.321211 10.152107 3.780705 11.679788 11.530564 29 C 9.427936 8.743530 3.760706 10.714200 10.106073 30 C 10.462562 9.972278 4.273898 11.786865 11.347210 31 C 11.807384 11.189351 5.703208 13.117350 12.554716 32 H 2.738682 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607653 5.471462 5.750347 34 H 2.893016 4.128596 4.767421 4.172087 5.124045 35 H 4.569121 3.844839 4.088383 5.589674 4.998897 36 H 3.378500 2.996093 5.344814 4.159298 3.841980 37 H 4.550115 4.626077 4.298220 5.510570 5.572312 38 H 4.027169 2.917031 4.923157 5.084973 4.237059 39 H 3.350937 1.084173 6.612272 3.867352 2.150098 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681442 4.797785 7.083152 4.371901 5.362610 43 H 7.574298 8.336874 2.219293 8.914746 9.587473 44 H 5.783215 4.907151 7.943578 6.353969 5.546854 45 H 9.253745 9.553585 2.745247 10.621328 10.892338 46 H 7.341427 6.612919 2.665624 8.600314 7.974780 47 H 11.254610 11.183727 4.657330 12.621723 12.560737 48 H 9.765450 8.823609 4.628496 10.997391 10.153493 21 22 23 24 25 21 C 0.000000 22 C 6.870185 0.000000 23 C 5.065768 8.848584 0.000000 24 C 7.792462 2.540160 9.803152 0.000000 25 C 2.088318 7.661287 5.630075 7.918560 0.000000 26 C 8.851339 3.032191 11.106271 1.402987 9.050868 27 C 7.930165 3.775243 9.758734 1.402679 7.698335 28 C 9.879628 4.415258 12.209354 2.425239 9.864245 29 C 9.060615 4.958142 10.992467 2.425383 8.634785 30 C 9.979928 5.222076 12.164127 2.803843 9.679854 31 C 11.201546 6.627851 13.434243 4.233172 10.750052 32 H 4.947328 4.214904 4.833763 5.688160 6.037774 33 H 3.205688 3.820974 6.133926 4.623986 3.869281 34 H 2.649133 4.593429 5.115248 6.025272 4.136432 35 H 6.397498 4.862033 5.743172 4.889226 6.516803 36 H 6.149957 5.780859 4.329905 6.392615 6.577042 37 H 7.006399 4.633986 5.940664 5.357945 7.590262 38 H 3.680802 5.665393 5.137787 5.606109 3.147282 39 H 4.697103 7.280219 3.374801 7.422253 4.300535 40 H 5.026382 8.506836 2.162105 9.978849 6.313516 41 H 5.784524 9.435138 2.144341 9.843349 5.558580 42 H 1.081201 6.936439 5.155691 8.182331 3.147903 43 H 7.607412 1.080565 9.819368 2.949654 8.467672 44 H 3.133650 8.481635 6.222710 8.482712 1.081334 45 H 9.022550 2.737006 11.352019 2.164311 9.449591 46 H 7.310104 4.035909 8.850460 2.145745 6.970589 47 H 10.742342 5.077363 13.201391 3.408886 10.787302 48 H 9.372621 5.899551 11.143898 3.409092 8.716861 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425825 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810162 6.137401 8.077000 7.516403 8.392070 33 H 5.716580 4.913718 6.811549 6.150967 7.004327 34 H 7.061181 6.471640 8.276073 7.777717 8.598592 35 H 6.222081 4.681289 7.161955 5.866628 7.015289 36 H 7.683709 6.360598 8.741691 7.599528 8.710858 37 H 6.510990 5.556047 7.609438 6.806560 7.744230 38 H 6.936621 5.244703 7.785578 6.318024 7.521605 39 H 8.811544 7.019160 9.696226 8.094253 9.382623 40 H 11.148396 10.234079 12.384018 11.564590 12.581125 41 H 11.224391 9.493892 12.157793 10.573608 11.867261 42 H 9.172611 8.482776 10.281985 9.669728 10.513974 43 H 2.926498 4.321265 4.262383 5.322716 5.304162 44 H 9.613561 8.111464 10.314254 8.924689 10.002822 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320173 3.263548 0.000000 34 H 9.958597 2.611844 1.780344 0.000000 35 H 8.257355 3.059554 4.242085 4.737530 0.000000 36 H 9.989854 2.501010 4.711167 4.534436 1.776647 37 H 9.054038 2.479003 4.849974 4.878903 1.774639 38 H 8.686716 4.034336 2.585391 3.458182 3.474125 39 H 10.530986 4.299394 4.528266 4.585518 3.528658 40 H 13.938376 4.494637 6.149186 4.652196 6.463426 41 H 13.012010 5.787590 6.604600 6.125183 5.557257 42 H 11.782227 4.908979 3.592256 2.550532 6.832417 43 H 6.639457 5.148673 4.663670 5.376059 5.918433 44 H 10.974832 6.969638 4.762684 5.188528 7.113233 45 H 4.582563 6.843828 5.922652 7.083032 6.687697 46 H 4.600573 5.566136 4.424602 5.963794 3.823619 47 H 2.673619 8.956559 7.701422 9.117091 8.181598 48 H 2.675608 8.044555 6.641059 8.301247 6.083878 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812335 0.000000 39 H 3.136411 4.685589 2.431611 0.000000 40 H 4.968737 6.161686 6.061816 4.950633 0.000000 41 H 4.505101 6.273832 4.788149 2.502343 4.298725 42 H 6.416380 7.182847 4.510512 5.360225 4.660044 43 H 6.816813 5.595022 6.660493 8.341603 9.345368 44 H 7.260882 8.336727 3.672707 4.689558 7.132945 45 H 7.995322 6.722547 7.465042 9.317516 11.187408 46 H 5.528158 4.943563 4.332898 5.999821 9.475962 47 H 9.728102 8.523287 8.816492 10.754351 13.287969 48 H 7.844749 7.220323 6.403172 8.068171 11.905902 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480478 7.601248 0.000000 44 H 5.831074 4.164493 9.289951 0.000000 45 H 11.663230 9.220770 2.266855 10.095128 0.000000 46 H 8.473817 7.927440 4.788900 7.359201 4.295808 47 H 13.209485 11.097290 4.713981 11.244180 2.455379 48 H 10.517002 10.072016 6.344101 8.886410 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706047620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000141 -0.000001211 -0.000000973 2 9 0.000000105 -0.000001129 -0.000000327 3 9 -0.000000143 0.000000393 -0.000000058 4 8 -0.000000187 0.000000540 0.000000105 5 7 -0.000000125 -0.000000588 0.000001368 6 7 0.000000154 0.000000007 -0.000000605 7 7 -0.000000165 0.000000147 0.000001704 8 7 -0.000000046 -0.000000347 0.000002226 9 7 -0.000000157 0.000001292 -0.000000038 10 6 0.000000122 0.000000004 0.000000235 11 6 0.000000110 -0.000000260 -0.000000700 12 6 0.000000049 -0.000000509 0.000000551 13 6 -0.000000101 0.000000125 -0.000000226 14 6 0.000000035 0.000000415 -0.000001289 15 6 0.000000170 -0.000000495 -0.000000629 16 6 0.000000063 -0.000000476 0.000000034 17 6 -0.000000080 0.000000772 0.000000191 18 6 -0.000000040 -0.000000425 -0.000000703 19 6 0.000000071 -0.000000359 -0.000000125 20 6 -0.000000209 0.000000870 0.000000165 21 6 0.000000142 -0.000001101 0.000001633 22 6 0.000000322 -0.000001269 -0.000000789 23 6 0.000000133 0.000000382 -0.000000106 24 6 0.000000060 -0.000000083 -0.000000551 25 6 -0.000000343 0.000000101 0.000002213 26 6 0.000000207 -0.000000427 -0.000000602 27 6 -0.000000108 0.000000629 -0.000000370 28 6 0.000000004 -0.000000170 -0.000000426 29 6 -0.000000126 0.000000997 -0.000000118 30 6 -0.000000004 0.000000652 -0.000000336 31 6 -0.000000154 0.000000977 -0.000000129 32 1 0.000000194 -0.000000640 -0.000000940 33 1 -0.000000003 -0.000000606 0.000000656 34 1 0.000000118 -0.000001155 0.000000377 35 1 -0.000000015 0.000000911 -0.000001083 36 1 0.000000036 0.000000663 -0.000001244 37 1 0.000000096 0.000000323 -0.000001779 38 1 -0.000000106 0.000000658 0.000000818 39 1 -0.000000153 0.000001194 0.000000297 40 1 0.000000134 -0.000000816 -0.000000268 41 1 -0.000000214 0.000001409 0.000000238 42 1 -0.000000010 -0.000001357 0.000001533 43 1 0.000000300 -0.000001589 -0.000000930 44 1 -0.000000293 0.000000484 0.000002640 45 1 0.000000202 -0.000001021 -0.000000857 46 1 -0.000000074 0.000000921 -0.000000194 47 1 0.000000118 -0.000000387 -0.000000589 48 1 -0.000000230 0.000001552 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000725 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 0.000000055 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 32 DE= 3.23D-11 DEPred=-1.98D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00122 0.00279 0.00297 0.00365 0.00511 Eigenvalues --- 0.00627 0.00971 0.01294 0.01390 0.01484 Eigenvalues --- 0.01797 0.01865 0.01950 0.02046 0.02062 Eigenvalues --- 0.02125 0.02130 0.02145 0.02160 0.02173 Eigenvalues --- 0.02178 0.02189 0.02202 0.02213 0.02231 Eigenvalues --- 0.02244 0.02245 0.02262 0.02269 0.02296 Eigenvalues --- 0.02466 0.02507 0.02569 0.02896 0.03895 Eigenvalues --- 0.04814 0.04888 0.05522 0.05608 0.05676 Eigenvalues --- 0.05719 0.05867 0.06165 0.06539 0.06695 Eigenvalues --- 0.06994 0.08145 0.08351 0.09327 0.12504 Eigenvalues --- 0.14473 0.15242 0.15285 0.15964 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16026 0.16098 0.16205 0.16824 0.17665 Eigenvalues --- 0.17842 0.18827 0.20014 0.21912 0.22038 Eigenvalues --- 0.22664 0.22732 0.23260 0.23939 0.24081 Eigenvalues --- 0.24197 0.24611 0.24764 0.24918 0.25009 Eigenvalues --- 0.25063 0.25659 0.25823 0.26330 0.27106 Eigenvalues --- 0.27570 0.28373 0.29321 0.30329 0.30955 Eigenvalues --- 0.32343 0.33149 0.33524 0.34438 0.34485 Eigenvalues --- 0.34513 0.34589 0.34821 0.34893 0.35160 Eigenvalues --- 0.35393 0.35403 0.35414 0.35485 0.35521 Eigenvalues --- 0.35580 0.35633 0.35720 0.36004 0.36073 Eigenvalues --- 0.36269 0.41178 0.41613 0.42358 0.42767 Eigenvalues --- 0.43091 0.44236 0.44755 0.45437 0.46264 Eigenvalues --- 0.46624 0.46997 0.47451 0.47521 0.47639 Eigenvalues --- 0.48303 0.48596 0.49850 0.50635 0.52105 Eigenvalues --- 0.53106 0.53889 0.55495 0.56516 0.61353 Eigenvalues --- 0.63295 0.67362 1.26018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.81618309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39787 0.60213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 -0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19181 -0.00000 -0.00000 0.00000 -0.00000 2.19181 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.172962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730752 2.573134 2 9 0 -3.567916 -1.090232 1.752932 3 9 0 -7.014349 -1.105424 -1.411753 4 8 0 -0.869918 0.259114 -1.274028 5 7 0 -2.106304 2.040716 0.703478 6 7 0 1.543501 -1.027871 0.242234 7 7 0 -1.797457 2.734072 -0.414091 8 7 0 -3.462427 3.760858 0.708593 9 7 0 8.630854 0.988209 -1.660694 10 6 0 -1.555183 -0.221019 -0.146506 11 6 0 -0.890259 -1.574981 0.260690 12 6 0 -1.417048 0.802582 1.005373 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804279 -2.529808 -0.933116 15 6 0 0.472515 -1.397060 0.874957 16 6 0 -3.968321 -0.881653 0.476791 17 6 0 -3.517375 -0.273633 -1.770357 18 6 0 2.644711 -0.978640 1.067317 19 6 0 -5.305812 -1.104432 0.193779 20 6 0 -4.851177 -0.484632 -2.105995 21 6 0 -3.101084 2.664945 1.355265 22 6 0 2.396621 -1.327561 2.372468 23 6 0 -5.725536 -0.896828 -1.112143 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640838 3.753588 -0.366391 26 6 0 5.121913 -0.608995 1.254151 27 6 0 3.997749 -0.117085 -0.824965 28 6 0 6.328518 -0.209943 0.703450 29 6 0 5.199914 0.283652 -1.386346 30 6 0 6.375432 0.240846 -0.624067 31 6 0 7.618762 0.652838 -1.196235 32 1 0 -1.537151 -2.017065 1.025088 33 1 0 -0.355836 1.022707 1.147671 34 1 0 -1.831616 0.413287 1.935266 35 1 0 -0.144042 -2.117019 -1.697066 36 1 0 -1.793261 -2.690973 -1.369762 37 1 0 -0.407324 -3.496456 -0.612087 38 1 0 -1.048425 1.217789 -1.335576 39 1 0 -2.809547 0.040314 -2.529203 40 1 0 -5.992640 -1.428035 0.966600 41 1 0 -5.212720 -0.335078 -3.117051 42 1 0 -3.517938 2.295160 2.281811 43 1 0 3.079460 -1.364568 3.209118 44 1 0 -2.653854 4.514880 -1.134211 45 1 0 5.107761 -0.963824 2.279562 46 1 0 3.082834 -0.086482 -1.406073 47 1 0 7.238773 -0.247442 1.292407 48 1 0 5.236072 0.631704 -2.413289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083346 3.611163 6.201719 2.934840 0.000000 6 N 2.562673 5.330354 8.716563 3.127294 4.790621 7 N 5.942569 4.738756 6.553856 2.779430 1.350959 8 N 7.164027 4.963350 6.386917 4.786867 2.190430 9 N 9.355744 12.836773 15.786628 9.536548 11.044620 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113991 6.389283 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027074 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965352 3.804920 6.098009 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146333 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131509 5.191808 6.585955 25 C 7.083210 5.367829 6.620452 4.021356 2.089085 26 C 4.708441 8.717425 12.435527 6.561046 7.718246 27 C 4.974110 8.051823 11.071921 4.902791 6.652196 28 C 6.082935 9.990782 13.539131 7.479833 8.729930 29 C 6.292520 9.413685 12.293023 6.070921 7.799709 30 C 6.769716 10.309804 13.480323 7.274467 8.771644 31 C 8.195134 11.699472 14.739941 8.498162 10.005600 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289651 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059436 35 H 4.378512 4.967866 6.950241 2.520291 5.186506 36 H 4.785720 3.932301 5.456692 3.092692 5.175442 37 H 3.819360 4.623048 7.071724 3.841415 5.939488 38 H 5.213688 4.605830 6.402762 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426819 6.118111 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191327 6.690765 44 H 8.018334 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692565 12.672466 7.060894 7.972078 46 H 4.900067 7.430969 10.148466 3.970027 5.991855 47 H 6.784564 10.849281 14.532725 8.520214 9.639137 48 H 7.115454 9.891039 12.413440 6.222527 8.100002 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646676 12.631252 0.000000 10 C 3.225518 2.977055 4.497123 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397245 1.547147 13 C 4.669055 3.428180 4.405818 11.816217 1.535060 14 C 3.024786 5.381841 7.023776 10.095917 2.552081 15 C 1.297555 4.886785 6.489650 8.870035 2.556955 16 C 5.518747 4.310427 4.675742 12.915278 2.578405 17 C 5.498350 3.720734 4.735538 12.214079 2.547520 18 C 1.376899 5.975923 7.738776 6.866181 4.436943 19 C 6.849912 5.235664 5.228206 14.214390 3.868260 20 C 6.833827 4.748452 5.279651 13.569550 3.843523 21 C 6.037209 2.198828 1.322792 12.228893 3.601931 22 C 2.314201 6.469316 7.936556 7.777844 4.815227 23 C 7.395296 5.394489 5.489151 14.490003 4.333707 24 C 2.452437 6.680761 8.575515 5.396151 5.542291 25 C 6.382903 1.324002 1.353016 11.677909 4.126075 26 C 3.742254 7.863637 9.648012 4.833224 6.833445 27 C 2.826973 6.471655 8.546605 4.835884 5.595191 28 C 4.876281 8.714791 10.565505 3.510769 7.929393 29 C 4.212093 7.477502 9.566394 3.513262 6.886453 30 C 5.070274 8.547302 10.533277 2.592311 7.958393 31 C 6.465507 9.675146 11.665372 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938055 2.728761 4.164272 9.415344 2.158745 34 H 4.041621 3.302527 3.920523 11.078119 2.193748 35 H 2.791940 5.283265 7.165773 9.308198 2.826725 36 H 4.061825 5.508578 6.980815 11.058173 2.766534 37 H 3.260290 6.386795 7.984137 10.143986 3.501833 38 H 3.774990 1.925953 4.058723 9.687458 1.934130 39 H 5.269811 3.571324 4.975140 11.512410 2.705360 40 H 7.581442 6.068690 5.778681 15.052823 4.731482 41 H 7.577022 5.328198 5.871606 13.982725 4.713250 42 H 6.389097 3.228093 2.150899 12.839182 4.010023 43 H 3.357817 7.328765 8.678646 7.750394 5.835051 44 H 7.087628 2.103157 2.149015 11.834662 4.960986 45 H 4.105942 8.283250 9.911543 5.634558 7.129683 46 H 2.443906 5.723354 7.881261 5.656883 4.807890 47 H 5.843634 9.667213 11.442158 3.490778 8.910938 48 H 4.841598 7.608368 9.757132 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550332 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169790 6.694210 8.339656 6.602530 4.730934 27 C 5.215049 5.789296 7.050698 5.375165 4.117687 28 C 7.360034 7.817298 9.441141 7.677038 5.977577 29 C 6.577040 7.055055 8.319620 6.646150 5.503325 30 C 7.541239 7.980812 9.438548 7.701966 6.306682 31 C 8.915675 9.301364 10.737035 9.008112 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035293 7.286220 6.982978 45 H 6.358113 6.878726 8.610586 6.908387 4.862727 46 H 4.558420 5.182127 6.200694 4.615536 3.706005 47 H 8.301082 8.724000 10.427179 8.651753 6.875910 48 H 7.039286 7.482009 8.566470 6.976525 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310226 6.809757 4.518636 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894755 4.354072 7.237853 5.569222 5.086681 26 C 9.127484 9.159552 2.511588 10.493202 10.524664 27 C 8.107860 7.575973 2.480669 9.411108 8.948721 28 C 10.321213 10.152112 3.780704 11.679791 11.530568 29 C 9.427924 8.743521 3.760706 10.714190 10.106067 30 C 10.462557 9.972276 4.273898 11.786861 11.347209 31 C 11.807377 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172084 5.124041 35 H 4.569124 3.844843 4.088381 5.589678 4.998903 36 H 3.378502 2.996093 5.344814 4.159301 3.841982 37 H 4.550115 4.626078 4.298221 5.510571 5.572314 38 H 4.027172 2.917033 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681451 4.797787 7.083149 4.371910 5.362612 43 H 7.574300 8.336878 2.219292 8.914748 9.587477 44 H 5.783227 4.907159 7.943569 6.353984 5.546865 45 H 9.253755 9.553595 2.745245 10.621335 10.892345 46 H 7.341406 6.612903 2.665625 8.600298 7.974769 47 H 11.254617 11.183735 4.657330 12.621729 12.560744 48 H 9.765431 8.823595 4.628496 10.997377 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792448 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630087 7.918541 0.000000 26 C 8.851360 3.032192 11.106275 1.402987 9.050888 27 C 7.930102 3.775240 9.758726 1.402679 7.698261 28 C 9.879637 4.415258 12.209357 2.425239 9.864252 29 C 9.060550 4.958140 10.992460 2.425382 8.634706 30 C 9.979898 5.222074 12.164125 2.803843 9.679817 31 C 11.201510 6.627849 13.434241 4.233171 10.750008 32 H 4.947334 4.214903 4.833762 5.688160 6.037779 33 H 3.205686 3.820982 6.133926 4.623976 3.869280 34 H 2.649134 4.593439 5.115244 6.025266 4.136432 35 H 6.397499 4.862028 5.743177 4.889227 6.516802 36 H 6.149961 5.780856 4.329908 6.392617 6.577043 37 H 7.006402 4.633981 5.940666 5.357951 7.590263 38 H 3.680800 5.665398 5.137790 5.606101 3.147280 39 H 4.697102 7.280223 3.374801 7.422253 4.300537 40 H 5.026394 8.506836 2.162106 9.978846 6.313530 41 H 5.784527 9.435142 2.144341 9.843350 5.558588 42 H 1.081201 6.936449 5.155696 8.182319 3.147903 43 H 7.607422 1.080565 9.819370 2.949653 8.467679 44 H 3.133651 8.481640 6.222725 8.482692 1.081334 45 H 9.022606 2.737009 11.352025 2.164310 9.449647 46 H 7.310005 4.035906 8.850448 2.145746 6.970472 47 H 10.742374 5.077364 13.201396 3.408886 10.787333 48 H 9.372526 5.899548 11.143888 3.409092 8.716745 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392070 33 H 5.716600 4.913667 6.811560 6.150919 7.004308 34 H 7.061199 6.471604 8.276084 7.777681 8.598578 35 H 6.222065 4.681317 7.161944 5.866655 7.015296 36 H 7.683696 6.360621 8.741682 7.599551 8.710865 37 H 6.510970 5.556089 7.609426 6.806601 7.744245 38 H 6.936634 5.244663 7.785585 6.317985 7.521590 39 H 8.811550 7.019151 9.696231 8.094245 9.382621 40 H 11.148399 10.234069 12.384019 11.564580 12.581120 41 H 11.224396 9.493888 12.157798 10.573605 11.867262 42 H 9.172634 8.482719 10.281997 9.669668 10.513947 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613580 8.111385 10.314260 8.924603 10.002780 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320151 3.263548 0.000000 34 H 9.958580 2.611847 1.780343 0.000000 35 H 8.257364 3.059554 4.242083 4.737530 0.000000 36 H 9.989863 2.501010 4.711165 4.534436 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686698 4.034336 2.585392 3.458181 3.474122 39 H 10.530984 4.299393 4.528266 4.585514 3.528662 40 H 13.938370 4.494637 6.149186 4.652194 6.463430 41 H 13.012011 5.787590 6.604601 6.125179 5.557262 42 H 11.782195 4.908987 3.592255 2.550534 6.832420 43 H 6.639453 5.148673 4.663679 5.376070 5.918428 44 H 10.974783 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843820 5.922700 7.083073 6.687665 46 H 4.600573 5.566144 4.424518 5.963734 3.823674 47 H 2.673619 8.956555 7.701449 9.117114 8.181578 48 H 2.675608 8.044561 6.640990 8.301195 6.083919 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136409 4.685590 2.431613 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502344 4.298725 42 H 6.416386 7.182853 4.510511 5.360224 4.660055 43 H 6.816810 5.595017 6.660499 8.341608 9.345368 44 H 7.260883 8.336727 3.672705 4.689562 7.132962 45 H 7.995293 6.722500 7.465071 9.317525 11.187415 46 H 5.528200 4.943636 4.332827 5.999804 9.475947 47 H 9.728085 8.523261 8.816510 10.754359 13.287974 48 H 7.844785 7.220384 6.403114 8.068157 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831084 4.164493 9.289957 0.000000 45 H 11.663236 9.220828 2.266864 10.095183 0.000000 46 H 8.473810 7.927351 4.788894 7.359078 4.295808 47 H 13.209492 11.097323 4.713983 11.244210 2.455380 48 H 10.516995 10.071928 6.344094 8.886283 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706333380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1674 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3555 3012. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000281 -0.000001408 -0.000000922 2 9 0.000000183 -0.000001111 -0.000000265 3 9 -0.000000060 0.000000416 -0.000000048 4 8 -0.000000103 0.000000634 0.000000264 5 7 -0.000000178 -0.000000406 0.000001394 6 7 0.000000040 -0.000000106 -0.000000642 7 7 -0.000000108 0.000000107 0.000001493 8 7 -0.000000197 -0.000000718 0.000002414 9 7 -0.000000183 0.000001265 -0.000000027 10 6 -0.000000044 -0.000000005 0.000000014 11 6 0.000000076 -0.000000190 -0.000000748 12 6 0.000000048 -0.000000664 0.000000567 13 6 -0.000000027 0.000000104 0.000000028 14 6 0.000000053 0.000000468 -0.000001254 15 6 0.000000142 -0.000000397 -0.000000720 16 6 0.000000095 -0.000000430 -0.000000201 17 6 -0.000000087 0.000000772 0.000000194 18 6 0.000000113 -0.000000477 -0.000000698 19 6 0.000000060 -0.000000364 -0.000000155 20 6 -0.000000110 0.000000896 0.000000120 21 6 -0.000000053 -0.000000803 0.000001707 22 6 0.000000198 -0.000001119 -0.000000762 23 6 -0.000000057 0.000000307 0.000000001 24 6 0.000000099 -0.000000092 -0.000000509 25 6 -0.000000103 0.000000094 0.000002245 26 6 0.000000108 -0.000000433 -0.000000616 27 6 -0.000000071 0.000000608 -0.000000309 28 6 0.000000047 -0.000000070 -0.000000520 29 6 -0.000000073 0.000000968 -0.000000173 30 6 -0.000000051 0.000000627 -0.000000286 31 6 -0.000000110 0.000000996 -0.000000143 32 1 0.000000166 -0.000000633 -0.000000911 33 1 0.000000044 -0.000000629 0.000000621 34 1 0.000000116 -0.000001120 0.000000397 35 1 -0.000000036 0.000000881 -0.000001055 36 1 0.000000035 0.000000641 -0.000001252 37 1 0.000000117 0.000000298 -0.000001786 38 1 -0.000000148 0.000000668 0.000000772 39 1 -0.000000194 0.000001210 0.000000270 40 1 0.000000132 -0.000000805 -0.000000293 41 1 -0.000000214 0.000001412 0.000000231 42 1 0.000000082 -0.000001372 0.000001460 43 1 0.000000287 -0.000001570 -0.000000894 44 1 -0.000000295 0.000000491 0.000002623 45 1 0.000000199 -0.000000979 -0.000000833 46 1 -0.000000111 0.000000879 -0.000000219 47 1 0.000000102 -0.000000358 -0.000000588 48 1 -0.000000208 0.000001516 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000721 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 0.000000023 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 33 DE= -4.87D-11 DEPred=-3.17D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00240 0.00297 0.00352 0.00523 Eigenvalues --- 0.00640 0.00974 0.01295 0.01394 0.01485 Eigenvalues --- 0.01797 0.01879 0.01970 0.02047 0.02062 Eigenvalues --- 0.02126 0.02132 0.02151 0.02165 0.02173 Eigenvalues --- 0.02179 0.02191 0.02202 0.02215 0.02219 Eigenvalues --- 0.02231 0.02244 0.02262 0.02268 0.02296 Eigenvalues --- 0.02465 0.02506 0.02573 0.02897 0.03907 Eigenvalues --- 0.04856 0.04896 0.05524 0.05611 0.05676 Eigenvalues --- 0.05717 0.05867 0.06156 0.06545 0.06704 Eigenvalues --- 0.06993 0.08172 0.08358 0.09332 0.12563 Eigenvalues --- 0.14554 0.15293 0.15450 0.15968 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16027 0.16102 0.16214 0.16829 0.17702 Eigenvalues --- 0.17871 0.18839 0.19890 0.21960 0.22044 Eigenvalues --- 0.22688 0.22765 0.23304 0.24000 0.24095 Eigenvalues --- 0.24246 0.24613 0.24750 0.24922 0.25012 Eigenvalues --- 0.25073 0.25655 0.25830 0.26371 0.27139 Eigenvalues --- 0.27568 0.28382 0.29318 0.30355 0.30990 Eigenvalues --- 0.32393 0.33160 0.33505 0.34438 0.34488 Eigenvalues --- 0.34518 0.34616 0.34818 0.34950 0.35188 Eigenvalues --- 0.35396 0.35408 0.35417 0.35486 0.35523 Eigenvalues --- 0.35584 0.35638 0.35730 0.36010 0.36088 Eigenvalues --- 0.36240 0.41237 0.41625 0.42378 0.42777 Eigenvalues --- 0.43133 0.44282 0.44859 0.45461 0.46284 Eigenvalues --- 0.46623 0.47060 0.47454 0.47528 0.47680 Eigenvalues --- 0.48314 0.48610 0.49865 0.50713 0.52278 Eigenvalues --- 0.53106 0.53944 0.55577 0.56558 0.61365 Eigenvalues --- 0.63329 0.67540 1.26146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.02843216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75533 0.24467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 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2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 0.00000 1.87331 A10 1.90504 0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -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 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.903058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730742 2.573135 2 9 0 -3.567917 -1.090236 1.752929 3 9 0 -7.014345 -1.105428 -1.411762 4 8 0 -0.869917 0.259124 -1.274023 5 7 0 -2.106311 2.040716 0.703487 6 7 0 1.543503 -1.027869 0.242233 7 7 0 -1.797465 2.734076 -0.414080 8 7 0 -3.462442 3.760852 0.708603 9 7 0 8.630861 0.988188 -1.660702 10 6 0 -1.555183 -0.221014 -0.146504 11 6 0 -0.890258 -1.574977 0.260689 12 6 0 -1.417052 0.802583 1.005379 13 6 0 -3.035683 -0.462140 -0.472678 14 6 0 -0.804276 -2.529801 -0.933118 15 6 0 0.472516 -1.397055 0.874956 16 6 0 -3.968320 -0.881655 0.476787 17 6 0 -3.517372 -0.273628 -1.770358 18 6 0 2.644713 -0.978636 1.067317 19 6 0 -5.305811 -1.104436 0.193773 20 6 0 -4.851173 -0.484629 -2.105999 21 6 0 -3.101096 2.664938 1.355273 22 6 0 2.396621 -1.327551 2.372469 23 6 0 -5.725533 -0.896830 -1.112150 24 6 0 3.938128 -0.566813 0.502323 25 6 0 -2.640849 3.753589 -0.366379 26 6 0 5.121913 -0.608980 1.254154 27 6 0 3.997755 -0.117104 -0.824972 28 6 0 6.328519 -0.209934 0.703452 29 6 0 5.199922 0.283628 -1.386355 30 6 0 6.375436 0.240835 -0.624072 31 6 0 7.618768 0.652821 -1.196242 32 1 0 -1.537149 -2.017063 1.025087 33 1 0 -0.355841 1.022711 1.147678 34 1 0 -1.831619 0.413285 1.935269 35 1 0 -0.144040 -2.117009 -1.697068 36 1 0 -1.793258 -2.690967 -1.369765 37 1 0 -0.407318 -3.496449 -0.612091 38 1 0 -1.048427 1.217797 -1.335569 39 1 0 -2.809544 0.040322 -2.529202 40 1 0 -5.992640 -1.428043 0.966592 41 1 0 -5.212715 -0.335073 -3.117055 42 1 0 -3.517950 2.295149 2.281816 43 1 0 3.079459 -1.364557 3.209119 44 1 0 -2.653868 4.514884 -1.134196 45 1 0 5.107758 -0.963794 2.279571 46 1 0 3.082842 -0.086512 -1.406084 47 1 0 7.238772 -0.247421 1.292413 48 1 0 5.236082 0.631664 -2.413303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083340 3.611161 6.201718 2.934841 0.000000 6 N 2.562673 5.330357 8.716564 3.127296 4.790628 7 N 5.942563 4.738755 6.553854 2.779431 1.350959 8 N 7.164021 4.963345 6.386912 4.786867 2.190430 9 N 9.355745 12.836779 15.786629 9.536552 11.044640 10 C 3.867713 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680103 2.961050 6.388487 2.406321 1.448858 13 C 5.016752 2.372994 4.138292 2.419280 2.917428 14 C 3.915050 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472568 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641018 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965346 3.804917 6.098005 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146330 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627496 11.131509 5.191809 6.585964 25 C 7.083204 5.367827 6.620449 4.021357 2.089085 26 C 4.708441 8.717426 12.435527 6.561045 7.718248 27 C 4.974110 8.051830 11.071923 4.902798 6.652218 28 C 6.082935 9.990785 13.539131 7.479833 8.729936 29 C 6.292521 9.413692 12.293024 6.070928 7.799734 30 C 6.769716 10.309809 13.480324 7.274470 8.771660 31 C 8.195135 11.699478 14.739942 8.498166 10.005618 32 H 2.771163 2.347931 6.063744 3.303351 4.110103 33 H 3.289645 3.892083 7.444151 2.590748 2.073110 34 H 3.410932 2.304030 6.353720 3.353833 2.059436 35 H 4.378515 4.967864 6.950237 2.520292 5.186507 36 H 4.785722 3.932298 5.456688 3.092694 5.175442 37 H 3.819364 4.623047 7.071723 3.841416 5.939488 38 H 5.213684 4.605830 6.402762 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869564 3.426814 6.118107 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191323 6.690762 44 H 8.018328 6.370899 7.118898 4.616658 3.130240 45 H 4.440945 8.692565 12.672466 7.060889 7.972071 46 H 4.900067 7.430977 10.148469 3.970039 5.991886 47 H 6.784564 10.849283 14.532725 8.520212 9.639138 48 H 7.115455 9.891048 12.413442 6.222537 8.100034 6 7 8 9 10 6 N 0.000000 7 N 5.073957 0.000000 8 N 6.943258 2.255401 0.000000 9 N 7.610275 10.646697 12.631280 0.000000 10 C 3.225521 2.977055 4.497121 10.368725 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563402 2.426982 3.608746 10.397259 1.547147 13 C 4.669056 3.428180 4.405815 11.816221 1.535060 14 C 3.024784 5.381842 7.023774 10.095911 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518749 4.310426 4.675738 12.915283 2.578404 17 C 5.498351 3.720733 4.735535 12.214081 2.547520 18 C 1.376899 5.975927 7.738782 6.866181 4.436944 19 C 6.849913 5.235662 5.228201 14.214393 3.868260 20 C 6.833827 4.748451 5.279646 13.569551 3.843523 21 C 6.037216 2.198828 1.322792 12.228917 3.601930 22 C 2.314201 6.469314 7.936555 7.777844 4.815226 23 C 7.395296 5.394488 5.489146 14.490005 4.333707 24 C 2.452437 6.680770 8.575528 5.396151 5.542294 25 C 6.382911 1.324001 1.353016 11.677935 4.126074 26 C 3.742254 7.863639 9.648015 4.833224 6.833445 27 C 2.826973 6.471680 8.546633 4.835885 5.595198 28 C 4.876281 8.714797 10.565514 3.510769 7.929395 29 C 4.212092 7.477529 9.566425 3.513262 6.886460 30 C 5.070274 8.547319 10.533299 2.592311 7.958398 31 C 6.465507 9.675166 11.665398 1.162981 9.275070 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938063 2.728761 4.164273 9.415360 2.158745 34 H 4.041627 3.302527 3.920522 11.078132 2.193748 35 H 2.791938 5.283266 7.165773 9.308193 2.826725 36 H 4.061823 5.508579 6.980813 11.058168 2.766535 37 H 3.260285 6.386795 7.984136 10.143975 3.501833 38 H 3.774994 1.925954 4.058723 9.687468 1.934129 39 H 5.269811 3.571324 4.975138 11.512411 2.705360 40 H 7.581443 6.068689 5.778675 15.052827 4.731482 41 H 7.577022 5.328197 5.871603 13.982724 4.713250 42 H 6.389104 3.228093 2.150899 12.839205 4.010021 43 H 3.357817 7.328762 8.678644 7.750395 5.835050 44 H 7.087636 2.103157 2.149015 11.834690 4.960985 45 H 4.105943 8.283242 9.911536 5.634558 7.129680 46 H 2.443904 5.723389 7.881298 5.656883 4.807901 47 H 5.843635 9.667213 11.442162 3.490778 8.910938 48 H 4.841597 7.608404 9.757174 3.495431 7.210182 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674546 4.435596 5.908066 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825694 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550339 7.042416 5.329560 3.583102 25 C 5.643704 3.476756 4.235512 6.570783 6.145168 26 C 6.169790 6.694211 8.339656 6.602532 4.730934 27 C 5.215048 5.789313 7.050703 5.375156 4.117686 28 C 7.360035 7.817303 9.441142 7.677038 5.977577 29 C 6.577040 7.055073 8.319625 6.646141 5.503325 30 C 7.541239 7.980824 9.438551 7.701961 6.306682 31 C 8.915674 9.301377 10.737039 9.008107 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116189 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927144 6.401560 5.615643 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035291 7.286220 6.982979 45 H 6.358115 6.878721 8.610584 6.908393 4.862728 46 H 4.558419 5.182151 6.200701 4.615522 3.706004 47 H 8.301083 8.724001 10.427179 8.651755 6.875910 48 H 7.039285 7.482031 8.566477 6.976513 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755282 4.310223 6.809763 4.518632 4.996294 22 C 6.656193 7.297197 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264699 9.168529 25 C 4.894752 4.354070 7.237859 5.569219 5.086679 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107865 7.575975 2.480669 9.411111 8.948723 28 C 10.321215 10.152111 3.780704 11.679792 11.530568 29 C 9.427929 8.743524 3.760706 10.714194 10.106068 30 C 10.462561 9.972277 4.273898 11.786864 11.347210 31 C 11.807382 11.189350 5.703207 13.117349 12.554716 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893014 4.128594 4.767424 4.172085 5.124042 35 H 4.569121 3.844840 4.088381 5.589675 4.998899 36 H 3.378499 2.996093 5.344813 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572313 38 H 4.027172 2.917033 4.923155 5.084975 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797784 7.083155 4.371905 5.362609 43 H 7.574301 8.336876 2.219293 8.914748 9.587476 44 H 5.783225 4.907157 7.943574 6.353980 5.546862 45 H 9.253754 9.553592 2.745246 10.621335 10.892343 46 H 7.341413 6.612907 2.665625 8.600303 7.974771 47 H 11.254617 11.183733 4.657330 12.621729 12.560742 48 H 9.765438 8.823599 4.628496 10.997382 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065771 8.848586 0.000000 24 C 7.792459 2.540160 9.803152 0.000000 25 C 2.088318 7.661291 5.630084 7.918552 0.000000 26 C 8.851363 3.032192 11.106274 1.402987 9.050890 27 C 7.930127 3.775241 9.758729 1.402679 7.698289 28 C 9.879645 4.415258 12.209357 2.425239 9.864260 29 C 9.060577 4.958140 10.992463 2.425382 8.634737 30 C 9.979917 5.222075 12.164126 2.803843 9.679837 31 C 11.201532 6.627850 13.434242 4.233172 10.750032 32 H 4.947332 4.214904 4.833763 5.688160 6.037777 33 H 3.205687 3.820981 6.133926 4.623986 3.869280 34 H 2.649134 4.593438 5.115245 6.025273 4.136432 35 H 6.397499 4.862030 5.743173 4.889226 6.516803 36 H 6.149958 5.780857 4.329906 6.392615 6.577043 37 H 7.006401 4.633982 5.940664 5.357946 7.590263 38 H 3.680801 5.665395 5.137790 5.606105 3.147281 39 H 4.697101 7.280221 3.374801 7.422253 4.300536 40 H 5.026390 8.506837 2.162106 9.978848 6.313526 41 H 5.784524 9.435141 2.144341 9.843350 5.558585 42 H 1.081200 6.936449 5.155692 8.182330 3.147903 43 H 7.607420 1.080565 9.819370 2.949653 8.467676 44 H 3.133651 8.481638 6.222721 8.482703 1.081334 45 H 9.022600 2.737008 11.352024 2.164310 9.449639 46 H 7.310038 4.035907 8.850451 2.145745 6.970510 47 H 10.742376 5.077364 13.201396 3.408886 10.787335 48 H 9.372561 5.899549 11.143891 3.409092 8.716786 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516406 8.392070 33 H 5.716602 4.913688 6.811565 6.150941 7.004322 34 H 7.061200 6.471619 8.276088 7.777697 8.598589 35 H 6.222067 4.681308 7.161945 5.866645 7.015292 36 H 7.683697 6.360614 8.741682 7.599543 8.710861 37 H 6.510971 5.556074 7.609424 6.806585 7.744236 38 H 6.936633 5.244676 7.785586 6.317999 7.521598 39 H 8.811548 7.019153 9.696230 8.094248 9.382622 40 H 11.148400 10.234073 12.384021 11.564584 12.581123 41 H 11.224394 9.493889 12.157796 10.573605 11.867261 42 H 9.172637 8.482743 10.282005 9.669694 10.513966 43 H 2.926500 4.321262 4.262383 5.322712 5.304159 44 H 9.613582 8.111413 10.314268 8.924636 10.002802 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320166 3.263548 0.000000 34 H 9.958592 2.611845 1.780343 0.000000 35 H 8.257359 3.059554 4.242085 4.737530 0.000000 36 H 9.989858 2.501010 4.711166 4.534435 1.776647 37 H 9.054045 2.479002 4.849974 4.878903 1.774639 38 H 8.686707 4.034336 2.585391 3.458181 3.474124 39 H 10.530985 4.299394 4.528266 4.585515 3.528660 40 H 13.938374 4.494637 6.149186 4.652194 6.463426 41 H 13.012011 5.787591 6.604600 6.125180 5.557259 42 H 11.782216 4.908983 3.592256 2.550533 6.832418 43 H 6.639454 5.148673 4.663677 5.376068 5.918430 44 H 10.974809 6.969641 4.762682 5.188528 7.113232 45 H 4.582564 6.843822 5.922694 7.083068 6.687672 46 H 4.600573 5.566142 4.424547 5.963755 3.823658 47 H 2.673619 8.956555 7.701450 9.117115 8.181581 48 H 2.675608 8.044559 6.641017 8.301215 6.083906 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968737 6.161685 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416382 7.182850 4.510511 5.360222 4.660050 43 H 6.816812 5.595019 6.660495 8.341606 9.345370 44 H 7.260883 8.336728 3.672706 4.689561 7.132958 45 H 7.995299 6.722509 7.465065 9.317523 11.187415 46 H 5.528188 4.943614 4.332849 5.999808 9.475952 47 H 9.728087 8.523263 8.816508 10.754357 13.287975 48 H 7.844773 7.220363 6.403134 8.068161 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601260 0.000000 44 H 5.831082 4.164493 9.289954 0.000000 45 H 11.663234 9.220821 2.266863 10.095174 0.000000 46 H 8.473811 7.927381 4.788895 7.359117 4.295808 47 H 13.209490 11.097326 4.713983 11.244212 2.455380 48 H 10.516996 10.071961 6.344096 8.886328 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704658261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2977 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000227 -0.000001305 -0.000000934 2 9 0.000000164 -0.000001110 -0.000000278 3 9 -0.000000051 0.000000418 -0.000000039 4 8 -0.000000117 0.000000629 0.000000214 5 7 -0.000000064 -0.000000553 0.000001336 6 7 0.000000109 -0.000000036 -0.000000607 7 7 -0.000000153 0.000000160 0.000001644 8 7 -0.000000109 -0.000000492 0.000002325 9 7 -0.000000177 0.000001281 -0.000000029 10 6 0.000000014 -0.000000009 0.000000094 11 6 0.000000072 -0.000000182 -0.000000727 12 6 0.000000030 -0.000000609 0.000000574 13 6 -0.000000021 0.000000117 -0.000000037 14 6 0.000000063 0.000000448 -0.000001265 15 6 0.000000140 -0.000000507 -0.000000701 16 6 0.000000041 -0.000000461 -0.000000103 17 6 -0.000000114 0.000000770 0.000000157 18 6 0.000000073 -0.000000445 -0.000000691 19 6 0.000000079 -0.000000357 -0.000000143 20 6 -0.000000152 0.000000882 0.000000148 21 6 0.000000005 -0.000000903 0.000001652 22 6 0.000000263 -0.000001196 -0.000000830 23 6 -0.000000024 0.000000331 -0.000000065 24 6 0.000000066 -0.000000085 -0.000000523 25 6 -0.000000248 0.000000060 0.000002196 26 6 0.000000078 -0.000000460 -0.000000637 27 6 -0.000000095 0.000000613 -0.000000273 28 6 0.000000036 -0.000000146 -0.000000373 29 6 -0.000000217 0.000000979 -0.000000212 30 6 -0.000000100 0.000000620 -0.000000271 31 6 0.000000047 0.000001038 -0.000000216 32 1 0.000000167 -0.000000632 -0.000000918 33 1 0.000000025 -0.000000634 0.000000626 34 1 0.000000121 -0.000001135 0.000000396 35 1 -0.000000025 0.000000892 -0.000001066 36 1 0.000000027 0.000000645 -0.000001253 37 1 0.000000112 0.000000304 -0.000001781 38 1 -0.000000141 0.000000653 0.000000778 39 1 -0.000000173 0.000001206 0.000000272 40 1 0.000000129 -0.000000804 -0.000000289 41 1 -0.000000210 0.000001410 0.000000239 42 1 0.000000044 -0.000001384 0.000001524 43 1 0.000000287 -0.000001576 -0.000000905 44 1 -0.000000294 0.000000476 0.000002645 45 1 0.000000211 -0.000000995 -0.000000845 46 1 -0.000000084 0.000000901 -0.000000207 47 1 0.000000136 -0.000000367 -0.000000597 48 1 -0.000000195 0.000001552 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000722 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 0.000000026 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 34 DE= -1.18D-11 DEPred=-3.90D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00285 0.00297 0.00365 0.00509 Eigenvalues --- 0.00617 0.00971 0.01291 0.01390 0.01485 Eigenvalues --- 0.01797 0.01866 0.01953 0.02046 0.02062 Eigenvalues --- 0.02125 0.02132 0.02146 0.02161 0.02173 Eigenvalues --- 0.02177 0.02190 0.02202 0.02213 0.02231 Eigenvalues --- 0.02238 0.02244 0.02262 0.02268 0.02297 Eigenvalues --- 0.02466 0.02507 0.02571 0.02897 0.03898 Eigenvalues --- 0.04828 0.04890 0.05522 0.05608 0.05676 Eigenvalues --- 0.05715 0.05867 0.06165 0.06539 0.06691 Eigenvalues --- 0.06991 0.08152 0.08352 0.09325 0.12487 Eigenvalues --- 0.14486 0.15213 0.15325 0.15965 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16028 0.16096 0.16212 0.16831 0.17688 Eigenvalues --- 0.17836 0.18830 0.19981 0.21966 0.22042 Eigenvalues --- 0.22690 0.22731 0.23263 0.23941 0.24096 Eigenvalues --- 0.24204 0.24614 0.24761 0.24923 0.25011 Eigenvalues --- 0.25069 0.25653 0.25823 0.26334 0.27131 Eigenvalues --- 0.27560 0.28377 0.29322 0.30337 0.30992 Eigenvalues --- 0.32393 0.33148 0.33567 0.34438 0.34482 Eigenvalues --- 0.34520 0.34597 0.34820 0.34907 0.35165 Eigenvalues --- 0.35396 0.35406 0.35419 0.35484 0.35523 Eigenvalues --- 0.35582 0.35634 0.35728 0.36003 0.36094 Eigenvalues --- 0.36273 0.41286 0.41660 0.42363 0.42762 Eigenvalues --- 0.43115 0.44299 0.44826 0.45453 0.46288 Eigenvalues --- 0.46625 0.47030 0.47451 0.47526 0.47651 Eigenvalues --- 0.48302 0.48569 0.49875 0.50728 0.52173 Eigenvalues --- 0.53089 0.53928 0.55442 0.56523 0.61331 Eigenvalues --- 0.63270 0.67498 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.38192751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15904024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 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-0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.820418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730745 2.573140 2 9 0 -3.567916 -1.090223 1.752936 3 9 0 -7.014349 -1.105430 -1.411749 4 8 0 -0.869918 0.259108 -1.274031 5 7 0 -2.106302 2.040718 0.703469 6 7 0 1.543500 -1.027872 0.242237 7 7 0 -1.797453 2.734069 -0.414103 8 7 0 -3.462424 3.760860 0.708575 9 7 0 8.630850 0.988220 -1.660690 10 6 0 -1.555183 -0.221020 -0.146506 11 6 0 -0.890260 -1.574982 0.260695 12 6 0 -1.417047 0.802585 1.005369 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804280 -2.529813 -0.933107 15 6 0 0.472514 -1.397059 0.874961 16 6 0 -3.968321 -0.881650 0.476794 17 6 0 -3.517375 -0.273642 -1.770356 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305812 -1.104430 0.193784 20 6 0 -4.851177 -0.484642 -2.105994 21 6 0 -3.101083 2.664950 1.355252 22 6 0 2.396621 -1.327556 2.372472 23 6 0 -5.725536 -0.896833 -1.112140 24 6 0 3.938125 -0.566814 0.502326 25 6 0 -2.640833 3.753586 -0.366408 26 6 0 5.121919 -0.609038 1.254137 27 6 0 3.997740 -0.117042 -0.824949 28 6 0 6.328524 -0.209983 0.703438 29 6 0 5.199904 0.283699 -1.386329 30 6 0 6.375429 0.240851 -0.624065 31 6 0 7.618759 0.652846 -1.196232 32 1 0 -1.537152 -2.017063 1.025095 33 1 0 -0.355835 1.022710 1.147665 34 1 0 -1.831614 0.413294 1.935263 35 1 0 -0.144042 -2.117027 -1.697058 36 1 0 -1.793262 -2.690979 -1.369753 37 1 0 -0.407324 -3.496460 -0.612074 38 1 0 -1.048424 1.217782 -1.335582 39 1 0 -2.809547 0.040301 -2.529204 40 1 0 -5.992641 -1.428029 0.966606 41 1 0 -5.212719 -0.335093 -3.117050 42 1 0 -3.517937 2.295169 2.281798 43 1 0 3.079460 -1.364557 3.209122 44 1 0 -2.653849 4.514876 -1.134231 45 1 0 5.107774 -0.963906 2.279536 46 1 0 3.082819 -0.086407 -1.406046 47 1 0 7.238785 -0.247515 1.292383 48 1 0 5.236056 0.631785 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083347 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127294 4.790619 7 N 5.942569 4.738756 6.553858 2.779430 1.350959 8 N 7.164028 4.963349 6.386918 4.786866 2.190430 9 N 9.355744 12.836771 15.786628 9.536546 11.044611 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680109 2.961050 6.388488 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113992 6.389282 2.810447 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530436 2.334832 2.344533 4.867327 4.515375 20 C 7.399079 4.111548 2.355137 4.134700 4.669568 21 C 5.965354 3.804919 6.098009 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146334 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191807 6.585953 25 C 7.083211 5.367829 6.620454 4.021355 2.089085 26 C 4.708440 8.717430 12.435528 6.561053 7.718265 27 C 4.974109 8.051815 11.071917 4.902780 6.652166 28 C 6.082935 9.990786 13.539132 7.479839 8.729945 29 C 6.292519 9.413678 12.293019 6.070911 7.799681 30 C 6.769715 10.309802 13.480322 7.274465 8.771638 31 C 8.195134 11.699470 14.739940 8.498160 10.005592 32 H 2.771164 2.347932 6.063742 3.303351 4.110105 33 H 3.289653 3.892083 7.444152 2.590749 2.073110 34 H 3.410938 2.304030 6.353720 3.353833 2.059437 35 H 4.378511 4.967867 6.950241 2.520291 5.186506 36 H 4.785720 3.932302 5.456691 3.092691 5.175442 37 H 3.819359 4.623049 7.071724 3.841415 5.939488 38 H 5.213689 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320667 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869572 3.426817 6.118109 4.878675 2.132741 43 H 2.448619 6.810532 11.104260 6.191327 6.690764 44 H 8.018335 6.370902 7.118905 4.616656 3.130240 45 H 4.440944 8.692575 12.672469 7.060906 7.972116 46 H 4.900065 7.430955 10.148460 3.970004 5.991802 47 H 6.784565 10.849289 14.532728 8.520224 9.639164 48 H 7.115453 9.891028 12.413434 6.222511 8.099957 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610276 10.646665 12.631241 0.000000 10 C 3.225517 2.977055 4.497122 10.368717 0.000000 11 C 2.494565 4.454916 5.940357 10.045560 1.562417 12 C 3.563394 2.426982 3.608746 10.397239 1.547147 13 C 4.669054 3.428181 4.405818 11.816215 1.535060 14 C 3.024786 5.381841 7.023775 10.095921 2.552081 15 C 1.297555 4.886784 6.489650 8.870036 2.556955 16 C 5.518747 4.310428 4.675742 12.915277 2.578405 17 C 5.498349 3.720736 4.735539 12.214078 2.547520 18 C 1.376899 5.975922 7.738776 6.866181 4.436943 19 C 6.849912 5.235665 5.228206 14.214388 3.868260 20 C 6.833826 4.748455 5.279651 13.569549 3.843523 21 C 6.037208 2.198828 1.322792 12.228883 3.601931 22 C 2.314201 6.469317 7.936558 7.777843 4.815228 23 C 7.395295 5.394492 5.489151 14.490002 4.333707 24 C 2.452437 6.680758 8.575513 5.396151 5.542290 25 C 6.382902 1.324002 1.353016 11.677897 4.126075 26 C 3.742252 7.863657 9.648036 4.833224 6.833451 27 C 2.826975 6.471622 8.546570 4.835885 5.595180 28 C 4.876280 8.714806 10.565524 3.510769 7.929398 29 C 4.212095 7.477469 9.566358 3.513263 6.886444 30 C 5.070274 8.547293 10.533269 2.592311 7.958391 31 C 6.465507 9.675137 11.665362 1.162981 9.275062 32 H 3.328931 4.971147 6.098463 10.937708 2.144467 33 H 2.938053 2.728760 4.164272 9.415337 2.158745 34 H 4.041620 3.302527 3.920523 11.078113 2.193748 35 H 2.791939 5.283264 7.165772 9.308202 2.826725 36 H 4.061824 5.508578 6.980815 11.058176 2.766534 37 H 3.260290 6.386794 7.984137 10.143991 3.501833 38 H 3.774989 1.925953 4.058722 9.687453 1.934130 39 H 5.269809 3.571326 4.975141 11.512409 2.705359 40 H 7.581441 6.068692 5.778681 15.052822 4.731482 41 H 7.577021 5.328201 5.871608 13.982724 4.713250 42 H 6.389097 3.228093 2.150899 12.839173 4.010022 43 H 3.357817 7.328764 8.678646 7.750391 5.835051 44 H 7.087627 2.103157 2.149015 11.834648 4.960986 45 H 4.105938 8.283288 9.911591 5.634558 7.129694 46 H 2.443910 5.723294 7.881199 5.656883 4.807870 47 H 5.843632 9.667241 11.442194 3.490778 8.910947 48 H 4.841601 7.608316 9.757075 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836068 4.488340 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435592 5.908064 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550330 7.042413 5.329562 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145167 26 C 6.169787 6.694224 8.339661 6.602518 4.730932 27 C 5.215051 5.789274 7.050690 5.375179 4.117688 28 C 7.360033 7.817309 9.441144 7.677029 5.977576 29 C 6.577042 7.055034 8.319613 6.646163 5.503326 30 C 7.541239 7.980807 9.438547 7.701968 6.306682 31 C 8.915675 9.301358 10.737033 9.008115 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629615 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624068 5.718023 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927145 6.401562 5.615642 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358108 6.878755 8.610594 6.908365 4.862723 46 H 4.558425 5.182086 6.200679 4.615564 3.706008 47 H 8.301080 8.724020 10.427186 8.651739 6.875908 48 H 7.039290 7.481977 8.566459 6.976547 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809757 4.518635 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894755 4.354074 7.237853 5.569224 5.086684 26 C 9.127488 9.159555 2.511587 10.493205 10.524666 27 C 8.107853 7.575966 2.480669 9.411102 8.948716 28 C 10.321217 10.152115 3.780704 11.679793 11.530570 29 C 9.427917 8.743515 3.760706 10.714184 10.106062 30 C 10.462555 9.972274 4.273897 11.786860 11.347208 31 C 11.807376 11.189347 5.703207 13.117344 12.554714 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607649 5.471462 5.750348 34 H 2.893014 4.128593 4.767420 4.172085 5.124042 35 H 4.569124 3.844843 4.088380 5.589679 4.998902 36 H 3.378504 2.996092 5.344813 4.159302 3.841981 37 H 4.550116 4.626077 4.298220 5.510571 5.572313 38 H 4.027173 2.917035 4.923154 5.084976 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797785 7.083150 4.371908 5.362611 43 H 7.574300 8.336878 2.219292 8.914748 9.587477 44 H 5.783228 4.907161 7.943568 6.353986 5.546868 45 H 9.253763 9.553600 2.745244 10.621341 10.892348 46 H 7.341394 6.612891 2.665625 8.600288 7.974760 47 H 11.254623 11.183740 4.657330 12.621734 12.560747 48 H 9.765421 8.823586 4.628496 10.997368 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792446 2.540159 9.803150 0.000000 25 C 2.088318 7.661294 5.630089 7.918538 0.000000 26 C 8.851383 3.032193 11.106277 1.402987 9.050911 27 C 7.930071 3.775239 9.758722 1.402678 7.698225 28 C 9.879655 4.415258 12.209359 2.425239 9.864270 29 C 9.060519 4.958138 10.992456 2.425382 8.634670 30 C 9.979891 5.222073 12.164124 2.803842 9.679808 31 C 11.201502 6.627848 13.434240 4.233171 10.749997 32 H 4.947334 4.214904 4.833761 5.688160 6.037779 33 H 3.205687 3.820984 6.133927 4.623974 3.869279 34 H 2.649135 4.593439 5.115245 6.025264 4.136433 35 H 6.397498 4.862027 5.743177 4.889227 6.516801 36 H 6.149961 5.780855 4.329908 6.392617 6.577043 37 H 7.006402 4.633979 5.940665 5.357951 7.590262 38 H 3.680800 5.665399 5.137791 5.606100 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300539 40 H 5.026393 8.506836 2.162106 9.978845 6.313531 41 H 5.784527 9.435142 2.144341 9.843349 5.558590 42 H 1.081200 6.936451 5.155694 8.182318 3.147903 43 H 7.607422 1.080565 9.819370 2.949652 8.467678 44 H 3.133651 8.481640 6.222727 8.482688 1.081334 45 H 9.022650 2.737011 11.352029 2.164309 9.449691 46 H 7.309950 4.035904 8.850440 2.145746 6.970408 47 H 10.742405 5.077365 13.201401 3.408886 10.787366 48 H 9.372477 5.899546 11.143881 3.409092 8.716687 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392071 33 H 5.716619 4.913639 6.811573 6.150895 7.004302 34 H 7.061213 6.471583 8.276093 7.777662 8.598573 35 H 6.222052 4.681332 7.161935 5.866669 7.015298 36 H 7.683685 6.360634 8.741674 7.599563 8.710866 37 H 6.510951 5.556111 7.609412 6.806621 7.744249 38 H 6.936645 5.244642 7.785594 6.317966 7.521585 39 H 8.811553 7.019145 9.696234 8.094239 9.382620 40 H 11.148402 10.234064 12.384022 11.564575 12.581119 41 H 11.224397 9.493884 12.157799 10.573601 11.867261 42 H 9.172656 8.482691 10.282014 9.669640 10.513941 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613603 8.111347 10.314279 8.924565 10.002771 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320144 3.263549 0.000000 34 H 9.958574 2.611848 1.780343 0.000000 35 H 8.257367 3.059554 4.242082 4.737529 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054060 2.479002 4.849972 4.878904 1.774639 38 H 8.686693 4.034336 2.585391 3.458180 3.474122 39 H 10.530982 4.299392 4.528266 4.585514 3.528661 40 H 13.938369 4.494636 6.149186 4.652194 6.463430 41 H 13.012010 5.787589 6.604601 6.125180 5.557262 42 H 11.782187 4.908987 3.592256 2.550534 6.832418 43 H 6.639450 5.148674 4.663679 5.376069 5.918427 44 H 10.974771 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843815 5.922735 7.083100 6.687642 46 H 4.600573 5.566149 4.424468 5.963698 3.823707 47 H 2.673619 8.956552 7.701472 9.117133 8.181563 48 H 2.675608 8.044565 6.640953 8.301166 6.083943 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136408 4.685588 2.431614 0.000000 40 H 4.968742 6.161687 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360223 4.660053 43 H 6.816811 5.595017 6.660498 8.341607 9.345369 44 H 7.260883 8.336727 3.672705 4.689564 7.132963 45 H 7.995272 6.722465 7.465092 9.317530 11.187421 46 H 5.528225 4.943678 4.332786 5.999792 9.475937 47 H 9.728071 8.523238 8.816526 10.754364 13.287979 48 H 7.844805 7.220417 6.403083 8.068148 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831088 4.164493 9.289956 0.000000 45 H 11.663238 9.220871 2.266872 10.095228 0.000000 46 H 8.473803 7.927300 4.788889 7.359011 4.295808 47 H 13.209495 11.097354 4.713985 11.244245 2.455381 48 H 10.516990 10.071882 6.344090 8.886220 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708031660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2455. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2263 2129. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000265 -0.000001461 -0.000001018 2 9 0.000000174 -0.000001100 -0.000000292 3 9 -0.000000085 0.000000411 -0.000000054 4 8 -0.000000034 0.000000597 0.000000243 5 7 -0.000000075 -0.000000469 0.000001287 6 7 0.000000047 -0.000000087 -0.000000556 7 7 -0.000000187 0.000000133 0.000001608 8 7 -0.000000146 -0.000000575 0.000002194 9 7 -0.000000211 0.000001263 -0.000000020 10 6 -0.000000020 -0.000000036 0.000000085 11 6 0.000000093 -0.000000125 -0.000000713 12 6 0.000000063 -0.000000619 0.000000528 13 6 -0.000000010 0.000000095 -0.000000040 14 6 0.000000052 0.000000418 -0.000001250 15 6 0.000000108 -0.000000386 -0.000000682 16 6 0.000000063 -0.000000464 -0.000000065 17 6 -0.000000120 0.000000790 0.000000144 18 6 0.000000133 -0.000000523 -0.000000660 19 6 0.000000026 -0.000000360 -0.000000197 20 6 -0.000000178 0.000000880 0.000000134 21 6 0.000000025 -0.000000854 0.000001676 22 6 0.000000215 -0.000001056 -0.000000821 23 6 0.000000043 0.000000333 -0.000000003 24 6 0.000000061 -0.000000108 -0.000000527 25 6 -0.000000194 0.000000085 0.000002354 26 6 0.000000166 -0.000000402 -0.000000671 27 6 -0.000000032 0.000000628 -0.000000327 28 6 0.000000004 -0.000000076 -0.000000536 29 6 -0.000000074 0.000000953 -0.000000133 30 6 -0.000000077 0.000000619 -0.000000281 31 6 -0.000000110 0.000000988 -0.000000139 32 1 0.000000194 -0.000000616 -0.000000909 33 1 0.000000037 -0.000000641 0.000000625 34 1 0.000000085 -0.000001133 0.000000409 35 1 -0.000000027 0.000000892 -0.000001074 36 1 0.000000015 0.000000635 -0.000001271 37 1 0.000000112 0.000000289 -0.000001797 38 1 -0.000000179 0.000000705 0.000000777 39 1 -0.000000186 0.000001215 0.000000267 40 1 0.000000141 -0.000000807 -0.000000281 41 1 -0.000000200 0.000001413 0.000000241 42 1 0.000000030 -0.000001386 0.000001559 43 1 0.000000295 -0.000001569 -0.000000887 44 1 -0.000000298 0.000000457 0.000002664 45 1 0.000000206 -0.000000978 -0.000000789 46 1 -0.000000092 0.000000876 -0.000000231 47 1 0.000000088 -0.000000355 -0.000000584 48 1 -0.000000209 0.000001512 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000025 Search for a local minimum. Step number 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 35 DE= 0.00D+00 DEPred=-9.82D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00240 0.00294 0.00353 0.00525 Eigenvalues --- 0.00639 0.00974 0.01298 0.01392 0.01484 Eigenvalues --- 0.01797 0.01879 0.01971 0.02047 0.02062 Eigenvalues --- 0.02126 0.02132 0.02154 0.02164 0.02173 Eigenvalues --- 0.02179 0.02194 0.02202 0.02216 0.02222 Eigenvalues --- 0.02232 0.02244 0.02262 0.02269 0.02298 Eigenvalues --- 0.02465 0.02506 0.02577 0.02898 0.03908 Eigenvalues --- 0.04853 0.04893 0.05523 0.05610 0.05677 Eigenvalues --- 0.05712 0.05865 0.06159 0.06544 0.06701 Eigenvalues --- 0.06992 0.08179 0.08357 0.09330 0.12552 Eigenvalues --- 0.14578 0.15301 0.15373 0.15967 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16029 0.16096 0.16212 0.16842 0.17692 Eigenvalues --- 0.17850 0.18829 0.19918 0.21947 0.22042 Eigenvalues --- 0.22685 0.22742 0.23303 0.24006 0.24081 Eigenvalues --- 0.24236 0.24619 0.24765 0.24927 0.25017 Eigenvalues --- 0.25069 0.25652 0.25832 0.26388 0.27150 Eigenvalues --- 0.27553 0.28377 0.29320 0.30349 0.31048 Eigenvalues --- 0.32405 0.33155 0.33547 0.34439 0.34487 Eigenvalues --- 0.34519 0.34620 0.34815 0.34962 0.35181 Eigenvalues --- 0.35397 0.35414 0.35424 0.35486 0.35523 Eigenvalues --- 0.35583 0.35632 0.35728 0.36008 0.36133 Eigenvalues --- 0.36259 0.41281 0.41625 0.42381 0.42789 Eigenvalues --- 0.43127 0.44330 0.44834 0.45468 0.46278 Eigenvalues --- 0.46633 0.47100 0.47475 0.47525 0.47725 Eigenvalues --- 0.48319 0.48590 0.49845 0.50710 0.52145 Eigenvalues --- 0.53095 0.53959 0.55566 0.56541 0.61306 Eigenvalues --- 0.63350 0.67626 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.68922023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48985 0.51015 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 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 0.00000 -0.00000 1.98153 A37 2.10954 0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 -0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 -0.00000 0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 -0.00000 0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 -0.00000 0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 -0.00000 0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 -0.00000 -0.00000 -0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 -0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 -0.00000 0.00000 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 -0.00000 -0.71127 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3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.672333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730749 2.573136 2 9 0 -3.567916 -1.090229 1.752933 3 9 0 -7.014349 -1.105426 -1.411753 4 8 0 -0.869917 0.259113 -1.274028 5 7 0 -2.106304 2.040717 0.703476 6 7 0 1.543501 -1.027871 0.242235 7 7 0 -1.797457 2.734071 -0.414094 8 7 0 -3.462428 3.760858 0.708588 9 7 0 8.630854 0.988210 -1.660694 10 6 0 -1.555183 -0.221019 -0.146505 11 6 0 -0.890259 -1.574981 0.260692 12 6 0 -1.417048 0.802583 1.005372 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804279 -2.529809 -0.933113 15 6 0 0.472515 -1.397059 0.874958 16 6 0 -3.968320 -0.881652 0.476792 17 6 0 -3.517375 -0.273635 -1.770357 18 6 0 2.644711 -0.978640 1.067318 19 6 0 -5.305812 -1.104431 0.193780 20 6 0 -4.851176 -0.484635 -2.105995 21 6 0 -3.101085 2.664945 1.355261 22 6 0 2.396621 -1.327558 2.372470 23 6 0 -5.725536 -0.896829 -1.112143 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640838 3.753587 -0.366396 26 6 0 5.121915 -0.609008 1.254147 27 6 0 3.997747 -0.117072 -0.824960 28 6 0 6.328520 -0.209956 0.703446 29 6 0 5.199912 0.283666 -1.386341 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618762 0.652839 -1.196235 32 1 0 -1.537151 -2.017064 1.025090 33 1 0 -0.355836 1.022709 1.147670 34 1 0 -1.831616 0.413289 1.935265 35 1 0 -0.144042 -2.117021 -1.697064 36 1 0 -1.793261 -2.690974 -1.369759 37 1 0 -0.407324 -3.496457 -0.612082 38 1 0 -1.048425 1.217787 -1.335577 39 1 0 -2.809547 0.040310 -2.529203 40 1 0 -5.992640 -1.428034 0.966602 41 1 0 -5.212719 -0.335083 -3.117051 42 1 0 -3.517939 2.295162 2.281807 43 1 0 3.079460 -1.364562 3.209120 44 1 0 -2.653854 4.514879 -1.134216 45 1 0 5.107765 -0.963849 2.279554 46 1 0 3.082830 -0.086460 -1.406065 47 1 0 7.238777 -0.247465 1.292400 48 1 0 5.236067 0.631727 -2.413281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083346 3.611162 6.201718 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127294 4.790621 7 N 5.942569 4.738756 6.553855 2.779430 1.350959 8 N 7.164028 4.963348 6.386916 4.786867 2.190430 9 N 9.355744 12.836773 15.786628 9.536548 11.044620 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472568 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641014 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965353 3.804919 6.098008 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146333 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131509 5.191807 6.585955 25 C 7.083211 5.367829 6.620452 4.021356 2.089085 26 C 4.708440 8.717426 12.435527 6.561049 7.718253 27 C 4.974110 8.051821 11.071920 4.902788 6.652188 28 C 6.082935 9.990783 13.539131 7.479835 8.729936 29 C 6.292520 9.413683 12.293022 6.070918 7.799702 30 C 6.769716 10.309803 13.480323 7.274467 8.771644 31 C 8.195134 11.699472 14.739941 8.498162 10.005599 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289652 3.892082 7.444151 2.590749 2.073110 34 H 3.410938 2.304029 6.353719 3.353833 2.059436 35 H 4.378512 4.967866 6.950241 2.520291 5.186507 36 H 4.785720 3.932301 5.456691 3.092692 5.175442 37 H 3.819360 4.623048 7.071724 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869571 3.426817 6.118109 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191326 6.690764 44 H 8.018334 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692568 12.672467 7.060897 7.972091 46 H 4.900066 7.430965 10.148464 3.970020 5.991840 47 H 6.784564 10.849284 14.532726 8.520217 9.639147 48 H 7.115454 9.891036 12.413438 6.222523 8.099990 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646675 12.631252 0.000000 10 C 3.225518 2.977055 4.497122 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397245 1.547147 13 C 4.669055 3.428180 4.405818 11.816217 1.535060 14 C 3.024786 5.381841 7.023776 10.095918 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518747 4.310427 4.675741 12.915278 2.578405 17 C 5.498350 3.720734 4.735538 12.214079 2.547520 18 C 1.376899 5.975923 7.738777 6.866181 4.436943 19 C 6.849912 5.235663 5.228205 14.214390 3.868260 20 C 6.833827 4.748452 5.279650 13.569550 3.843523 21 C 6.037210 2.198828 1.322792 12.228892 3.601931 22 C 2.314201 6.469316 7.936556 7.777844 4.815227 23 C 7.395296 5.394489 5.489150 14.490003 4.333707 24 C 2.452437 6.680761 8.575516 5.396151 5.542291 25 C 6.382904 1.324002 1.353016 11.677908 4.126075 26 C 3.742253 7.863645 9.648021 4.833224 6.833447 27 C 2.826974 6.471647 8.546597 4.835885 5.595188 28 C 4.876280 8.714797 10.565512 3.510769 7.929395 29 C 4.212093 7.477494 9.566385 3.513263 6.886451 30 C 5.070274 8.547301 10.533277 2.592311 7.958393 31 C 6.465507 9.675146 11.665372 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938056 2.728761 4.164272 9.415344 2.158745 34 H 4.041622 3.302527 3.920523 11.078119 2.193748 35 H 2.791939 5.283265 7.165773 9.308199 2.826725 36 H 4.061824 5.508577 6.980815 11.058174 2.766534 37 H 3.260290 6.386795 7.984137 10.143987 3.501833 38 H 3.774990 1.925953 4.058723 9.687458 1.934130 39 H 5.269810 3.571325 4.975140 11.512410 2.705360 40 H 7.581442 6.068690 5.778679 15.052823 4.731482 41 H 7.577022 5.328198 5.871606 13.982725 4.713250 42 H 6.389098 3.228093 2.150899 12.839182 4.010022 43 H 3.357817 7.328764 8.678645 7.750393 5.835051 44 H 7.087629 2.103157 2.149015 11.834661 4.960986 45 H 4.105940 8.283263 9.911559 5.634558 7.129687 46 H 2.443907 5.723338 7.881244 5.656883 4.807884 47 H 5.843634 9.667223 11.442171 3.490778 8.910941 48 H 4.841599 7.608355 9.757118 3.495431 7.210168 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441059 4.406571 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550332 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694215 8.339658 6.602526 4.730933 27 C 5.215049 5.789290 7.050696 5.375169 4.117687 28 C 7.360034 7.817303 9.441142 7.677035 5.977577 29 C 6.577041 7.055050 8.319618 6.646154 5.503326 30 C 7.541239 7.980812 9.438548 7.701966 6.306682 31 C 8.915675 9.301364 10.737035 9.008113 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358111 6.878736 8.610588 6.908381 4.862726 46 H 4.558422 5.182116 6.200689 4.615545 3.706006 47 H 8.301081 8.724007 10.427182 8.651749 6.875909 48 H 7.039287 7.482000 8.566467 6.976532 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809757 4.518635 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894754 4.354072 7.237854 5.569222 5.086681 26 C 9.127486 9.159553 2.511587 10.493203 10.524665 27 C 8.107858 7.575971 2.480669 9.411106 8.948720 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427922 8.743520 3.760706 10.714188 10.106066 30 C 10.462557 9.972276 4.273898 11.786861 11.347209 31 C 11.807377 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607650 5.471461 5.750348 34 H 2.893013 4.128593 4.767421 4.172084 5.124041 35 H 4.569124 3.844843 4.088381 5.589678 4.998903 36 H 3.378502 2.996093 5.344814 4.159301 3.841981 37 H 4.550115 4.626077 4.298221 5.510571 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797786 7.083150 4.371908 5.362611 43 H 7.574300 8.336878 2.219292 8.914748 9.587477 44 H 5.783227 4.907159 7.943569 6.353983 5.546865 45 H 9.253758 9.553596 2.745245 10.621337 10.892346 46 H 7.341403 6.612899 2.665625 8.600295 7.974766 47 H 11.254619 11.183736 4.657330 12.621730 12.560745 48 H 9.765428 8.823592 4.628496 10.997374 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065774 8.848586 0.000000 24 C 7.792448 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630087 7.918541 0.000000 26 C 8.851368 3.032192 11.106275 1.402987 9.050896 27 C 7.930094 3.775240 9.758725 1.402679 7.698252 28 C 9.879644 4.415258 12.209358 2.425239 9.864260 29 C 9.060542 4.958139 10.992459 2.425382 8.634697 30 C 9.979898 5.222074 12.164125 2.803843 9.679817 31 C 11.201510 6.627849 13.434241 4.233172 10.750008 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820983 6.133926 4.623977 3.869279 34 H 2.649134 4.593439 5.115244 6.025266 4.136432 35 H 6.397499 4.862028 5.743177 4.889227 6.516802 36 H 6.149960 5.780856 4.329908 6.392617 6.577043 37 H 7.006402 4.633981 5.940665 5.357951 7.590263 38 H 3.680800 5.665398 5.137791 5.606101 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300538 40 H 5.026393 8.506836 2.162106 9.978846 6.313530 41 H 5.784526 9.435142 2.144341 9.843350 5.558588 42 H 1.081200 6.936450 5.155695 8.182320 3.147902 43 H 7.607421 1.080565 9.819370 2.949652 8.467678 44 H 3.133651 8.481640 6.222725 8.482692 1.081334 45 H 9.022621 2.737009 11.352026 2.164310 9.449661 46 H 7.309990 4.035905 8.850446 2.145746 6.970455 47 H 10.742385 5.077365 13.201398 3.408886 10.787345 48 H 9.372513 5.899548 11.143886 3.409092 8.716730 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716607 4.913660 6.811565 6.150913 7.004308 34 H 7.061204 6.471599 8.276088 7.777676 8.598578 35 H 6.222061 4.681321 7.161941 5.866659 7.015297 36 H 7.683692 6.360625 8.741680 7.599554 8.710865 37 H 6.510964 5.556096 7.609422 6.806607 7.744246 38 H 6.936638 5.244657 7.785588 6.317980 7.521589 39 H 8.811551 7.019149 9.696232 8.094244 9.382621 40 H 11.148400 10.234068 12.384020 11.564579 12.581120 41 H 11.224396 9.493887 12.157798 10.573604 11.867262 42 H 9.172642 8.482712 10.282003 9.669662 10.513948 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613588 8.111375 10.314268 8.924594 10.002780 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320151 3.263549 0.000000 34 H 9.958580 2.611847 1.780343 0.000000 35 H 8.257365 3.059554 4.242083 4.737530 0.000000 36 H 9.989864 2.501010 4.711165 4.534436 1.776647 37 H 9.054057 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585391 3.458180 3.474123 39 H 10.530984 4.299393 4.528266 4.585514 3.528662 40 H 13.938370 4.494637 6.149185 4.652193 6.463429 41 H 13.012011 5.787590 6.604601 6.125179 5.557262 42 H 11.782195 4.908986 3.592255 2.550534 6.832419 43 H 6.639452 5.148674 4.663679 5.376069 5.918428 44 H 10.974782 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843818 5.922712 7.083082 6.687658 46 H 4.600573 5.566145 4.424504 5.963724 3.823684 47 H 2.673619 8.956554 7.701457 9.117121 8.181573 48 H 2.675608 8.044562 6.640981 8.301187 6.083926 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968741 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360224 4.660053 43 H 6.816811 5.595017 6.660497 8.341607 9.345369 44 H 7.260883 8.336727 3.672705 4.689562 7.132961 45 H 7.995287 6.722490 7.465077 9.317527 11.187417 46 H 5.528207 4.943648 4.332816 5.999800 9.475944 47 H 9.728080 8.523254 8.816515 10.754361 13.287975 48 H 7.844791 7.220394 6.403105 8.068155 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601260 0.000000 44 H 5.831085 4.164493 9.289956 0.000000 45 H 11.663237 9.220842 2.266867 10.095198 0.000000 46 H 8.473808 7.927337 4.788892 7.359060 4.295808 47 H 13.209493 11.097334 4.713984 11.244223 2.455380 48 H 10.516994 10.071916 6.344093 8.886267 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706626163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3462 3157. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000249 -0.000001319 -0.000000910 2 9 0.000000166 -0.000001111 -0.000000283 3 9 -0.000000067 0.000000413 -0.000000049 4 8 -0.000000124 0.000000678 0.000000264 5 7 0.000000026 -0.000000392 0.000001099 6 7 0.000000089 -0.000000051 -0.000000574 7 7 -0.000000264 0.000000118 0.000001833 8 7 -0.000000226 -0.000000372 0.000002305 9 7 -0.000000110 0.000001303 -0.000000059 10 6 -0.000000008 0.000000027 0.000000039 11 6 0.000000083 -0.000000190 -0.000000724 12 6 0.000000013 -0.000000548 0.000000604 13 6 -0.000000032 0.000000080 0.000000006 14 6 0.000000043 0.000000449 -0.000001244 15 6 0.000000108 -0.000000482 -0.000000747 16 6 0.000000110 -0.000000435 -0.000000168 17 6 -0.000000092 0.000000771 0.000000181 18 6 0.000000147 -0.000000439 -0.000000649 19 6 0.000000058 -0.000000364 -0.000000153 20 6 -0.000000113 0.000000894 0.000000123 21 6 0.000000059 -0.000001075 0.000001743 22 6 0.000000238 -0.000001172 -0.000000885 23 6 -0.000000041 0.000000319 -0.000000025 24 6 0.000000035 -0.000000088 -0.000000562 25 6 -0.000000068 -0.000000067 0.000002117 26 6 0.000000097 -0.000000443 -0.000000663 27 6 -0.000000020 0.000000626 -0.000000269 28 6 0.000000080 -0.000000070 -0.000000587 29 6 -0.000000084 0.000000976 -0.000000122 30 6 -0.000000011 0.000000640 -0.000000304 31 6 -0.000000313 0.000000918 -0.000000049 32 1 0.000000170 -0.000000627 -0.000000921 33 1 -0.000000002 -0.000000654 0.000000620 34 1 0.000000122 -0.000001126 0.000000397 35 1 -0.000000024 0.000000890 -0.000001072 36 1 0.000000030 0.000000636 -0.000001261 37 1 0.000000119 0.000000294 -0.000001791 38 1 -0.000000144 0.000000603 0.000000766 39 1 -0.000000197 0.000001206 0.000000278 40 1 0.000000126 -0.000000805 -0.000000284 41 1 -0.000000209 0.000001410 0.000000242 42 1 0.000000016 -0.000001390 0.000001568 43 1 0.000000283 -0.000001582 -0.000000898 44 1 -0.000000315 0.000000501 0.000002650 45 1 0.000000208 -0.000001000 -0.000000821 46 1 -0.000000084 0.000000897 -0.000000204 47 1 0.000000082 -0.000000375 -0.000000600 48 1 -0.000000209 0.000001526 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000030 Search for a local minimum. Step number 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 36 DE= 1.82D-11 DEPred=-8.67D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00283 0.00297 0.00368 0.00511 Eigenvalues --- 0.00618 0.00972 0.01292 0.01391 0.01485 Eigenvalues --- 0.01797 0.01868 0.01956 0.02046 0.02062 Eigenvalues --- 0.02125 0.02132 0.02146 0.02161 0.02173 Eigenvalues --- 0.02178 0.02191 0.02202 0.02213 0.02231 Eigenvalues --- 0.02244 0.02245 0.02262 0.02269 0.02298 Eigenvalues --- 0.02466 0.02507 0.02575 0.02899 0.03900 Eigenvalues --- 0.04831 0.04890 0.05522 0.05608 0.05676 Eigenvalues --- 0.05713 0.05865 0.06172 0.06539 0.06687 Eigenvalues --- 0.06994 0.08153 0.08353 0.09326 0.12495 Eigenvalues --- 0.14534 0.15219 0.15315 0.15966 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16029 0.16092 0.16210 0.16840 0.17666 Eigenvalues --- 0.17828 0.18823 0.20058 0.21934 0.22042 Eigenvalues --- 0.22674 0.22729 0.23268 0.23934 0.24085 Eigenvalues --- 0.24195 0.24620 0.24763 0.24926 0.25018 Eigenvalues --- 0.25069 0.25656 0.25824 0.26335 0.27141 Eigenvalues --- 0.27538 0.28380 0.29328 0.30347 0.31039 Eigenvalues --- 0.32417 0.33142 0.33583 0.34440 0.34487 Eigenvalues --- 0.34516 0.34601 0.34817 0.34914 0.35167 Eigenvalues --- 0.35393 0.35414 0.35415 0.35486 0.35524 Eigenvalues --- 0.35584 0.35630 0.35723 0.36004 0.36119 Eigenvalues --- 0.36265 0.41200 0.41621 0.42357 0.42769 Eigenvalues --- 0.43162 0.44377 0.44806 0.45469 0.46242 Eigenvalues --- 0.46628 0.47055 0.47473 0.47524 0.47682 Eigenvalues --- 0.48315 0.48555 0.49790 0.50674 0.52005 Eigenvalues --- 0.53084 0.53934 0.55462 0.56531 0.61297 Eigenvalues --- 0.63273 0.67613 1.26072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.09862119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13331364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 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 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.766599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730736 2.573145 2 9 0 -3.567918 -1.090221 1.752936 3 9 0 -7.014345 -1.105438 -1.411755 4 8 0 -0.869916 0.259110 -1.274027 5 7 0 -2.106306 2.040721 0.703468 6 7 0 1.543501 -1.027869 0.242240 7 7 0 -1.797455 2.734071 -0.414103 8 7 0 -3.462433 3.760859 0.708568 9 7 0 8.630851 0.988214 -1.660695 10 6 0 -1.555183 -0.221018 -0.146503 11 6 0 -0.890259 -1.574978 0.260700 12 6 0 -1.417050 0.802589 1.005371 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804278 -2.529812 -0.933100 15 6 0 0.472515 -1.397054 0.874966 16 6 0 -3.968321 -0.881650 0.476793 17 6 0 -3.517372 -0.273644 -1.770357 18 6 0 2.644712 -0.978637 1.067321 19 6 0 -5.305812 -1.104433 0.193781 20 6 0 -4.851172 -0.484647 -2.105997 21 6 0 -3.101091 2.664950 1.355247 22 6 0 2.396623 -1.327549 2.372475 23 6 0 -5.725533 -0.896838 -1.112144 24 6 0 3.938126 -0.566814 0.502326 25 6 0 -2.640839 3.753586 -0.366413 26 6 0 5.121925 -0.609059 1.254130 27 6 0 3.997737 -0.117023 -0.824943 28 6 0 6.328529 -0.210006 0.703429 29 6 0 5.199901 0.283716 -1.386324 30 6 0 6.375430 0.240848 -0.624067 31 6 0 7.618760 0.652841 -1.196236 32 1 0 -1.537152 -2.017058 1.025101 33 1 0 -0.355838 1.022715 1.147668 34 1 0 -1.831618 0.413299 1.935265 35 1 0 -0.144042 -2.117027 -1.697053 36 1 0 -1.793261 -2.690980 -1.369745 37 1 0 -0.407322 -3.496457 -0.612065 38 1 0 -1.048424 1.217783 -1.335580 39 1 0 -2.809543 0.040299 -2.529204 40 1 0 -5.992641 -1.428032 0.966603 41 1 0 -5.212714 -0.335100 -3.117054 42 1 0 -3.517948 2.295168 2.281792 43 1 0 3.079462 -1.364547 3.209125 44 1 0 -2.653854 4.514875 -1.134236 45 1 0 5.107782 -0.963945 2.279522 46 1 0 3.082813 -0.086373 -1.406034 47 1 0 7.238794 -0.247556 1.292368 48 1 0 5.236049 0.631818 -2.413251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083347 3.611162 6.201721 2.934840 0.000000 6 N 2.562674 5.330356 8.716561 3.127293 4.790622 7 N 5.942569 4.738756 6.553860 2.779430 1.350959 8 N 7.164030 4.963346 6.386916 4.786865 2.190430 9 N 9.355743 12.836773 15.786625 9.536545 11.044618 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365690 2.391585 3.840325 12 C 3.680110 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389279 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669769 18 C 2.539318 6.251343 9.972928 4.400743 5.641017 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669569 21 C 5.965355 3.804916 6.098007 4.204674 1.343158 22 C 1.713465 6.001325 10.145740 5.146333 5.865764 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627495 11.131507 5.191806 6.585958 25 C 7.083211 5.367828 6.620454 4.021355 2.089085 26 C 4.708440 8.717436 12.435529 6.561056 7.718282 27 C 4.974109 8.051814 11.071913 4.902775 6.652160 28 C 6.082934 9.990792 13.539132 7.479841 8.729961 29 C 6.292519 9.413677 12.293015 6.070906 7.799677 30 C 6.769715 10.309804 13.480320 7.274464 8.771644 31 C 8.195133 11.699472 14.739938 8.498159 10.005598 32 H 2.771164 2.347932 6.063742 3.303352 4.110104 33 H 3.289652 3.892083 7.444152 2.590748 2.073110 34 H 3.410940 2.304030 6.353721 3.353833 2.059437 35 H 4.378512 4.967865 6.950236 2.520291 5.186506 36 H 4.785720 3.932300 5.456687 3.092694 5.175442 37 H 3.819359 4.623048 7.071721 3.841415 5.939488 38 H 5.213688 4.605830 6.402764 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866058 40 H 6.931587 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467238 42 H 5.869574 3.426812 6.118105 4.878674 2.132741 43 H 2.448619 6.810536 11.104261 6.191325 6.690766 44 H 8.018334 6.370900 7.118906 4.616656 3.130240 45 H 4.440944 8.692584 12.672471 7.060910 7.972140 46 H 4.900065 7.430951 10.148454 3.969994 5.991784 47 H 6.784565 10.849297 14.532729 8.520228 9.639186 48 H 7.115453 9.891025 12.413429 6.222504 8.099946 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646670 12.631251 0.000000 10 C 3.225518 2.977055 4.497121 10.368718 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428182 4.405815 11.816215 1.535060 14 C 3.024784 5.381842 7.023773 10.095918 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675739 12.915277 2.578404 17 C 5.498348 3.720737 4.735536 12.214075 2.547520 18 C 1.376899 5.975924 7.738782 6.866181 4.436944 19 C 6.849912 5.235666 5.228203 14.214388 3.868260 20 C 6.833824 4.748456 5.279648 13.569546 3.843523 21 C 6.037212 2.198828 1.322792 12.228893 3.601929 22 C 2.314201 6.469318 7.936562 7.777842 4.815229 23 C 7.395294 5.394493 5.489148 14.490000 4.333707 24 C 2.452437 6.680762 8.575521 5.396150 5.542291 25 C 6.382904 1.324001 1.353017 11.677904 4.126074 26 C 3.742251 7.863672 9.648058 4.833223 6.833455 27 C 2.826976 6.471613 8.546564 4.835884 5.595177 28 C 4.876279 8.714821 10.565545 3.510769 7.929402 29 C 4.212095 7.477463 9.566354 3.513262 6.886441 30 C 5.070274 8.547298 10.533278 2.592311 7.958392 31 C 6.465507 9.675141 11.665372 1.162981 9.275063 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938058 2.728760 4.164273 9.415343 2.158745 34 H 4.041624 3.302527 3.920523 11.078119 2.193748 35 H 2.791938 5.283265 7.165771 9.308200 2.826725 36 H 4.061823 5.508580 6.980813 11.058175 2.766535 37 H 3.260287 6.386795 7.984135 10.143987 3.501833 38 H 3.774989 1.925953 4.058721 9.687454 1.934130 39 H 5.269807 3.571328 4.975138 11.512405 2.705359 40 H 7.581442 6.068693 5.778678 15.052822 4.731482 41 H 7.577019 5.328203 5.871605 13.982719 4.713250 42 H 6.389101 3.228093 2.150899 12.839184 4.010020 43 H 3.357817 7.328764 8.678650 7.750390 5.835052 44 H 7.087629 2.103157 2.149015 11.834655 4.960985 45 H 4.105936 8.283311 9.911623 5.634558 7.129701 46 H 2.443912 5.723272 7.881179 5.656883 4.807863 47 H 5.843631 9.667262 11.442224 3.490778 8.910953 48 H 4.841602 7.608301 9.757062 3.495431 7.210153 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566565 3.643390 1.396974 3.626592 4.917212 18 C 3.674545 4.435596 5.908065 4.278243 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741193 4.809447 2.442182 4.683560 6.169301 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577178 6.193040 4.755841 2.439171 23 C 5.071928 5.092637 2.798781 5.188199 6.527988 24 C 4.938429 5.550335 7.042413 5.329560 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145167 26 C 6.169786 6.694238 8.339664 6.602511 4.730931 27 C 5.215051 5.789270 7.050687 5.375184 4.117688 28 C 7.360032 7.817321 9.441147 7.677022 5.977576 29 C 6.577043 7.055032 8.319610 6.646166 5.503326 30 C 7.541239 7.980812 9.438546 7.701966 6.306681 31 C 8.915674 9.301363 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764701 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751844 3.874706 2.129061 3.629614 4.942293 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624068 5.718023 3.427586 5.387088 7.027503 42 H 5.095841 2.875903 3.927142 6.401559 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491719 4.459671 5.035293 7.286219 6.982977 45 H 6.358105 6.878774 8.610598 6.908353 4.862722 46 H 4.558426 5.182074 6.200673 4.615576 3.706009 47 H 8.301078 8.724036 10.427190 8.651729 6.875907 48 H 7.039291 7.481969 8.566454 6.976554 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755281 4.310223 6.809763 4.518633 4.996294 22 C 6.656196 7.297198 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799710 1.470285 9.264697 9.168526 25 C 4.894754 4.354073 7.237857 5.569223 5.086683 26 C 9.127493 9.159556 2.511587 10.493208 10.524666 27 C 8.107851 7.575962 2.480669 9.411099 8.948712 28 C 10.321220 10.152115 3.780704 11.679796 11.530570 29 C 9.427915 8.743511 3.760705 10.714182 10.106058 30 C 10.462556 9.972272 4.273897 11.786860 11.347205 31 C 11.807376 11.189344 5.703207 13.117344 12.554711 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607654 5.471462 5.750349 34 H 2.893014 4.128594 4.767425 4.172086 5.124043 35 H 4.569121 3.844839 4.088379 5.589675 4.998898 36 H 3.378500 2.996091 5.344812 4.159298 3.841978 37 H 4.550115 4.626076 4.298217 5.510569 5.572311 38 H 4.027172 2.917035 4.923154 5.084976 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681444 4.797782 7.083157 4.371903 5.362607 43 H 7.574303 8.336877 2.219292 8.914751 9.587477 44 H 5.783227 4.907160 7.943571 6.353985 5.546868 45 H 9.253769 9.553602 2.745244 10.621346 10.892350 46 H 7.341389 6.612884 2.665625 8.600283 7.974753 47 H 11.254628 11.183741 4.657329 12.621738 12.560748 48 H 9.765417 8.823579 4.628496 10.997364 10.153470 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792454 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630088 7.918544 0.000000 26 C 8.851403 3.032193 11.106278 1.402987 9.050929 27 C 7.930066 3.775238 9.758718 1.402678 7.698217 28 C 9.879675 4.415258 12.209360 2.425239 9.864288 29 C 9.060516 4.958137 10.992452 2.425382 8.634664 30 C 9.979900 5.222073 12.164122 2.803842 9.679815 31 C 11.201511 6.627847 13.434238 4.233171 10.750004 32 H 4.947332 4.214904 4.833761 5.688160 6.037778 33 H 3.205688 3.820986 6.133927 4.623981 3.869279 34 H 2.649134 4.593443 5.115246 6.025270 4.136432 35 H 6.397497 4.862027 5.743172 4.889225 6.516800 36 H 6.149958 5.780854 4.329905 6.392615 6.577043 37 H 7.006400 4.633977 5.940663 5.357947 7.590261 38 H 3.680799 5.665398 5.137791 5.606100 3.147279 39 H 4.697100 7.280221 3.374801 7.422250 4.300538 40 H 5.026391 8.506839 2.162106 9.978847 6.313530 41 H 5.784525 9.435141 2.144341 9.843347 5.558590 42 H 1.081201 6.936458 5.155690 8.182327 3.147903 43 H 7.607427 1.080565 9.819372 2.949651 8.467679 44 H 3.133651 8.481642 6.222727 8.482693 1.081334 45 H 9.022680 2.737012 11.352032 2.164309 9.449719 46 H 7.309932 4.035902 8.850434 2.145746 6.970386 47 H 10.742433 5.077366 13.201403 3.408886 10.787392 48 H 9.372465 5.899545 11.143876 3.409092 8.716671 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810155 6.137409 8.076995 7.516410 8.392070 33 H 5.716634 4.913635 6.811587 6.150892 7.004308 34 H 7.061226 6.471581 8.276106 7.777661 8.598579 35 H 6.222045 4.681338 7.161928 5.866673 7.015296 36 H 7.683678 6.360638 8.741668 7.599566 8.710865 37 H 6.510938 5.556117 7.609401 6.806625 7.744244 38 H 6.936653 5.244635 7.785601 6.317960 7.521586 39 H 8.811553 7.019139 9.696233 8.094234 9.382617 40 H 11.148406 10.234062 12.384025 11.564573 12.581120 41 H 11.224396 9.493879 12.157797 10.573595 11.867257 42 H 9.172678 8.482687 10.282035 9.669639 10.513952 43 H 2.926503 4.321255 4.262384 5.322705 5.304155 44 H 9.613621 8.111337 10.314297 8.924557 10.002777 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320151 3.263548 0.000000 34 H 9.958580 2.611847 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054056 2.479002 4.849972 4.878904 1.774639 38 H 8.686694 4.034336 2.585391 3.458181 3.474123 39 H 10.530979 4.299393 4.528267 4.585515 3.528658 40 H 13.938369 4.494636 6.149186 4.652195 6.463427 41 H 13.012006 5.787589 6.604601 6.125181 5.557257 42 H 11.782197 4.908984 3.592257 2.550534 6.832416 43 H 6.639449 5.148675 4.663680 5.376073 5.918427 44 H 10.974778 6.969641 4.762682 5.188529 7.113230 45 H 4.582565 6.843812 5.922758 7.083120 6.687630 46 H 4.600573 5.566151 4.424454 5.963688 3.823720 47 H 2.673619 8.956550 7.701491 9.117150 8.181554 48 H 2.675608 8.044567 6.640945 8.301160 6.083951 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136408 4.685588 2.431615 0.000000 40 H 4.968737 6.161685 6.061820 4.950633 0.000000 41 H 4.505099 6.273830 4.788153 2.502343 4.298725 42 H 6.416381 7.182850 4.510509 5.360220 4.660048 43 H 6.816810 5.595015 6.660496 8.341606 9.345373 44 H 7.260883 8.336727 3.672704 4.689563 7.132963 45 H 7.995261 6.722445 7.465103 9.317531 11.187427 46 H 5.528235 4.943693 4.332770 5.999784 9.475933 47 H 9.728061 8.523222 8.816536 10.754364 13.287984 48 H 7.844813 7.220427 6.403072 8.068141 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480481 7.601268 0.000000 44 H 5.831088 4.164493 9.289956 0.000000 45 H 11.663238 9.220902 2.266876 10.095256 0.000000 46 H 8.473796 7.927284 4.788887 7.358987 4.295807 47 H 13.209493 11.097382 4.713987 11.244271 2.455382 48 H 10.516983 10.071873 6.344087 8.886202 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707991315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3496 3330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2260 2126. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000224 -0.000001433 -0.000001072 2 9 0.000000161 -0.000001102 -0.000000288 3 9 -0.000000101 0.000000409 -0.000000053 4 8 -0.000000026 0.000000525 0.000000203 5 7 -0.000000233 -0.000000518 0.000001506 6 7 -0.000000009 -0.000000077 -0.000000561 7 7 -0.000000038 0.000000159 0.000001419 8 7 0.000000020 -0.000000756 0.000002250 9 7 -0.000000291 0.000001241 0.000000018 10 6 0.000000016 -0.000000122 0.000000134 11 6 0.000000075 -0.000000078 -0.000000709 12 6 0.000000101 -0.000000696 0.000000488 13 6 -0.000000026 0.000000138 -0.000000132 14 6 0.000000060 0.000000392 -0.000001271 15 6 0.000000201 -0.000000424 -0.000000659 16 6 0.000000022 -0.000000486 0.000000019 17 6 -0.000000119 0.000000790 0.000000146 18 6 0.000000027 -0.000000522 -0.000000708 19 6 0.000000017 -0.000000355 -0.000000205 20 6 -0.000000234 0.000000865 0.000000157 21 6 -0.000000043 -0.000000723 0.000001631 22 6 0.000000235 -0.000001115 -0.000000712 23 6 0.000000114 0.000000356 -0.000000025 24 6 0.000000116 -0.000000108 -0.000000479 25 6 -0.000000398 0.000000218 0.000002419 26 6 0.000000257 -0.000000399 -0.000000639 27 6 -0.000000082 0.000000655 -0.000000428 28 6 -0.000000067 -0.000000102 -0.000000487 29 6 -0.000000035 0.000000953 -0.000000129 30 6 -0.000000053 0.000000633 -0.000000301 31 6 0.000000015 0.000001029 -0.000000203 32 1 0.000000206 -0.000000614 -0.000000907 33 1 0.000000072 -0.000000611 0.000000638 34 1 0.000000071 -0.000001146 0.000000408 35 1 -0.000000028 0.000000900 -0.000001066 36 1 0.000000015 0.000000641 -0.000001265 37 1 0.000000103 0.000000302 -0.000001795 38 1 -0.000000188 0.000000769 0.000000793 39 1 -0.000000163 0.000001217 0.000000265 40 1 0.000000153 -0.000000807 -0.000000280 41 1 -0.000000200 0.000001416 0.000000238 42 1 0.000000066 -0.000001350 0.000001479 43 1 0.000000320 -0.000001559 -0.000000877 44 1 -0.000000280 0.000000443 0.000002655 45 1 0.000000192 -0.000000976 -0.000000787 46 1 -0.000000114 0.000000868 -0.000000240 47 1 0.000000096 -0.000000352 -0.000000569 48 1 -0.000000225 0.000001515 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000045 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 37 DE= -3.55D-11 DEPred=-6.77D-12 R= 5.24D+00 Trust test= 5.24D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00245 0.00293 0.00353 0.00522 Eigenvalues --- 0.00637 0.00974 0.01293 0.01397 0.01484 Eigenvalues --- 0.01798 0.01884 0.01969 0.02048 0.02062 Eigenvalues --- 0.02126 0.02132 0.02153 0.02165 0.02173 Eigenvalues --- 0.02180 0.02196 0.02202 0.02217 0.02230 Eigenvalues --- 0.02234 0.02245 0.02262 0.02269 0.02298 Eigenvalues --- 0.02464 0.02506 0.02575 0.02899 0.03908 Eigenvalues --- 0.04850 0.04894 0.05522 0.05610 0.05676 Eigenvalues --- 0.05708 0.05858 0.06163 0.06545 0.06703 Eigenvalues --- 0.06990 0.08192 0.08357 0.09331 0.12540 Eigenvalues --- 0.14588 0.15278 0.15313 0.15968 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16030 0.16093 0.16211 0.16852 0.17664 Eigenvalues --- 0.17847 0.18819 0.19887 0.21916 0.22046 Eigenvalues --- 0.22676 0.22757 0.23305 0.24019 0.24084 Eigenvalues --- 0.24246 0.24619 0.24755 0.24929 0.25016 Eigenvalues --- 0.25065 0.25639 0.25832 0.26366 0.27140 Eigenvalues --- 0.27505 0.28375 0.29328 0.30345 0.31061 Eigenvalues --- 0.32444 0.33138 0.33563 0.34440 0.34487 Eigenvalues --- 0.34516 0.34626 0.34816 0.34965 0.35185 Eigenvalues --- 0.35397 0.35415 0.35421 0.35488 0.35522 Eigenvalues --- 0.35588 0.35643 0.35724 0.36014 0.36131 Eigenvalues --- 0.36225 0.41300 0.41628 0.42398 0.42802 Eigenvalues --- 0.43149 0.44349 0.44830 0.45490 0.46254 Eigenvalues --- 0.46623 0.47061 0.47456 0.47531 0.47685 Eigenvalues --- 0.48333 0.48578 0.49714 0.50656 0.52307 Eigenvalues --- 0.53087 0.53997 0.55549 0.56555 0.61235 Eigenvalues --- 0.63313 0.67654 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.86866140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.156876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730748 2.573139 2 9 0 -3.567916 -1.090226 1.752935 3 9 0 -7.014348 -1.105429 -1.411752 4 8 0 -0.869917 0.259110 -1.274029 5 7 0 -2.106303 2.040718 0.703472 6 7 0 1.543500 -1.027871 0.242237 7 7 0 -1.797455 2.734070 -0.414100 8 7 0 -3.462426 3.760860 0.708579 9 7 0 8.630851 0.988216 -1.660693 10 6 0 -1.555182 -0.221019 -0.146505 11 6 0 -0.890260 -1.574981 0.260695 12 6 0 -1.417048 0.802585 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529812 -0.933107 15 6 0 0.472515 -1.397059 0.874961 16 6 0 -3.968321 -0.881651 0.476793 17 6 0 -3.517374 -0.273639 -1.770357 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305812 -1.104431 0.193781 20 6 0 -4.851176 -0.484639 -2.105995 21 6 0 -3.101084 2.664948 1.355255 22 6 0 2.396622 -1.327557 2.372471 23 6 0 -5.725535 -0.896832 -1.112142 24 6 0 3.938125 -0.566813 0.502325 25 6 0 -2.640835 3.753587 -0.366404 26 6 0 5.121918 -0.609028 1.254140 27 6 0 3.997742 -0.117052 -0.824953 28 6 0 6.328523 -0.209974 0.703440 29 6 0 5.199907 0.283688 -1.386334 30 6 0 6.375430 0.240850 -0.624066 31 6 0 7.618760 0.652843 -1.196234 32 1 0 -1.537152 -2.017062 1.025095 33 1 0 -0.355836 1.022710 1.147668 34 1 0 -1.831616 0.413293 1.935264 35 1 0 -0.144042 -2.117026 -1.697059 36 1 0 -1.793262 -2.690977 -1.369753 37 1 0 -0.407325 -3.496459 -0.612075 38 1 0 -1.048424 1.217784 -1.335579 39 1 0 -2.809546 0.040305 -2.529204 40 1 0 -5.992641 -1.428031 0.966603 41 1 0 -5.212718 -0.335089 -3.117051 42 1 0 -3.517939 2.295167 2.281801 43 1 0 3.079461 -1.364560 3.209121 44 1 0 -2.653851 4.514877 -1.134226 45 1 0 5.107771 -0.963887 2.279541 46 1 0 3.082822 -0.086424 -1.406053 47 1 0 7.238783 -0.247499 1.292388 48 1 0 5.236059 0.631766 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083349 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790620 7 N 5.942571 4.738756 6.553857 2.779430 1.350959 8 N 7.164031 4.963349 6.386918 4.786866 2.190430 9 N 9.355743 12.836772 15.786627 9.536545 11.044615 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680111 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113991 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400743 5.641014 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965356 3.804920 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146334 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191806 6.585954 25 C 7.083213 5.367829 6.620453 4.021356 2.089085 26 C 4.708440 8.717429 12.435528 6.561051 7.718262 27 C 4.974109 8.051817 11.071917 4.902782 6.652174 28 C 6.082934 9.990785 13.539132 7.479837 8.729943 29 C 6.292519 9.413680 12.293019 6.070912 7.799689 30 C 6.769715 10.309803 13.480322 7.274465 8.771641 31 C 8.195133 11.699471 14.739940 8.498159 10.005595 32 H 2.771163 2.347931 6.063743 3.303352 4.110104 33 H 3.289654 3.892082 7.444151 2.590749 2.073110 34 H 3.410941 2.304029 6.353719 3.353833 2.059437 35 H 4.378511 4.967866 6.950240 2.520292 5.186506 36 H 4.785719 3.932300 5.456690 3.092692 5.175442 37 H 3.819358 4.623048 7.071723 3.841415 5.939488 38 H 5.213690 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869574 3.426818 6.118110 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191326 6.690766 44 H 8.018336 6.370901 7.118904 4.616657 3.130240 45 H 4.440944 8.692574 12.672469 7.060902 7.972109 46 H 4.900066 7.430958 10.148461 3.970009 5.991815 47 H 6.784564 10.849288 14.532727 8.520221 9.639159 48 H 7.115454 9.891030 12.413435 6.222514 8.099969 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646669 12.631245 0.000000 10 C 3.225518 2.977055 4.497122 10.368717 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397241 1.547147 13 C 4.669054 3.428181 4.405818 11.816215 1.535060 14 C 3.024786 5.381841 7.023776 10.095920 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518747 4.310428 4.675742 12.915277 2.578405 17 C 5.498349 3.720735 4.735538 12.214077 2.547520 18 C 1.376898 5.975923 7.738777 6.866181 4.436943 19 C 6.849912 5.235664 5.228206 14.214388 3.868260 20 C 6.833826 4.748453 5.279651 13.569548 3.843523 21 C 6.037208 2.198828 1.322792 12.228887 3.601931 22 C 2.314201 6.469318 7.936559 7.777843 4.815228 23 C 7.395295 5.394490 5.489151 14.490002 4.333707 24 C 2.452437 6.680759 8.575515 5.396151 5.542290 25 C 6.382902 1.324001 1.353016 11.677901 4.126075 26 C 3.742252 7.863654 9.648032 4.833224 6.833449 27 C 2.826975 6.471630 8.546580 4.835884 5.595183 28 C 4.876280 8.714804 10.565521 3.510769 7.929397 29 C 4.212094 7.477478 9.566368 3.513262 6.886446 30 C 5.070274 8.547296 10.533272 2.592311 7.958392 31 C 6.465507 9.675140 11.665366 1.162981 9.275063 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938055 2.728761 4.164272 9.415340 2.158745 34 H 4.041621 3.302527 3.920523 11.078116 2.193748 35 H 2.791940 5.283265 7.165773 9.308201 2.826725 36 H 4.061825 5.508578 6.980815 11.058176 2.766534 37 H 3.260291 6.386795 7.984137 10.143990 3.501833 38 H 3.774988 1.925953 4.058722 9.687454 1.934130 39 H 5.269809 3.571325 4.975140 11.512407 2.705360 40 H 7.581441 6.068691 5.778681 15.052822 4.731482 41 H 7.577021 5.328199 5.871607 13.982722 4.713250 42 H 6.389098 3.228093 2.150899 12.839177 4.010022 43 H 3.357817 7.328766 8.678648 7.750392 5.835052 44 H 7.087627 2.103157 2.149015 11.834653 4.960986 45 H 4.105939 8.283281 9.911581 5.634558 7.129692 46 H 2.443909 5.723309 7.881214 5.656883 4.807875 47 H 5.843633 9.667236 11.442187 3.490778 8.910945 48 H 4.841600 7.608329 9.757090 3.495431 7.210161 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550332 7.042413 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145167 26 C 6.169788 6.694222 8.339660 6.602521 4.730932 27 C 5.215050 5.789280 7.050692 5.375176 4.117688 28 C 7.360033 7.817308 9.441143 7.677031 5.977576 29 C 6.577042 7.055040 8.319614 6.646161 5.503326 30 C 7.541239 7.980810 9.438547 7.701967 6.306681 31 C 8.915675 9.301361 10.737033 9.008114 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401563 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358109 6.878750 8.610592 6.908370 4.862724 46 H 4.558424 5.182097 6.200682 4.615558 3.706007 47 H 8.301080 8.724016 10.427184 8.651742 6.875908 48 H 7.039289 7.481985 8.566461 6.976542 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310225 6.809758 4.518636 4.996296 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894755 4.354073 7.237854 5.569223 5.086682 26 C 9.127488 9.159554 2.511587 10.493205 10.524665 27 C 8.107855 7.575967 2.480669 9.411103 8.948717 28 C 10.321216 10.152113 3.780704 11.679793 11.530569 29 C 9.427919 8.743516 3.760706 10.714185 10.106062 30 C 10.462556 9.972274 4.273897 11.786860 11.347208 31 C 11.807376 11.189346 5.703207 13.117344 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844842 4.088380 5.589678 4.998902 36 H 3.378502 2.996092 5.344813 4.159300 3.841981 37 H 4.550115 4.626077 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797786 7.083151 4.371908 5.362611 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943569 6.353985 5.546867 45 H 9.253762 9.553599 2.745244 10.621340 10.892348 46 H 7.341397 6.612893 2.665625 8.600290 7.974761 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765423 8.823587 4.628496 10.997370 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792448 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630088 7.918540 0.000000 26 C 8.851379 3.032192 11.106276 1.402987 9.050906 27 C 7.930080 3.775239 9.758722 1.402678 7.698235 28 C 9.879652 4.415258 12.209358 2.425239 9.864267 29 C 9.060528 4.958138 10.992456 2.425382 8.634679 30 C 9.979894 5.222074 12.164123 2.803842 9.679811 31 C 11.201505 6.627848 13.434239 4.233171 10.750001 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820985 6.133926 4.623976 3.869279 34 H 2.649134 4.593441 5.115244 6.025266 4.136432 35 H 6.397499 4.862027 5.743176 4.889227 6.516802 36 H 6.149960 5.780855 4.329907 6.392617 6.577043 37 H 7.006402 4.633979 5.940664 5.357952 7.590262 38 H 3.680800 5.665398 5.137791 5.606100 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026394 8.506837 2.162106 9.978846 6.313531 41 H 5.784527 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936453 5.155695 8.182320 3.147903 43 H 7.607424 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222726 8.482690 1.081334 45 H 9.022642 2.737010 11.352028 2.164310 9.449682 46 H 7.309964 4.035904 8.850441 2.145746 6.970424 47 H 10.742400 5.077365 13.201399 3.408886 10.787360 48 H 9.372489 5.899547 11.143881 3.409092 8.716701 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716616 4.913648 6.811571 6.150902 7.004305 34 H 7.061211 6.471590 8.276093 7.777668 8.598576 35 H 6.222056 4.681329 7.161937 5.866666 7.015298 36 H 7.683687 6.360631 8.741676 7.599561 8.710866 37 H 6.510956 5.556107 7.609416 6.806617 7.744248 38 H 6.936642 5.244646 7.785592 6.317970 7.521586 39 H 8.811552 7.019145 9.696232 8.094240 9.382619 40 H 11.148402 10.234065 12.384021 11.564576 12.581119 41 H 11.224396 9.493884 12.157798 10.573601 11.867260 42 H 9.172653 8.482699 10.282012 9.669648 10.513945 43 H 2.926501 4.321258 4.262383 5.322708 5.304156 44 H 9.613599 8.111356 10.314275 8.924575 10.002774 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320148 3.263548 0.000000 34 H 9.958578 2.611847 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737530 0.000000 36 H 9.989865 2.501010 4.711165 4.534435 1.776647 37 H 9.054059 2.479002 4.849973 4.878904 1.774639 38 H 8.686694 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299393 4.528266 4.585514 3.528661 40 H 13.938369 4.494637 6.149185 4.652193 6.463429 41 H 13.012009 5.787590 6.604601 6.125179 5.557261 42 H 11.782191 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663680 5.376072 5.918427 44 H 10.974775 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843816 5.922728 7.083096 6.687647 46 H 4.600573 5.566148 4.424482 5.963708 3.823700 47 H 2.673619 8.956552 7.701468 9.117131 8.181567 48 H 2.675608 8.044564 6.640963 8.301174 6.083938 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273832 4.788153 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360223 4.660054 43 H 6.816810 5.595016 6.660498 8.341607 9.345370 44 H 7.260883 8.336727 3.672705 4.689563 7.132963 45 H 7.995277 6.722474 7.465087 9.317529 11.187421 46 H 5.528220 4.943669 4.332796 5.999794 9.475939 47 H 9.728074 8.523244 8.816522 10.754362 13.287978 48 H 7.844801 7.220410 6.403090 8.068149 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831086 4.164493 9.289957 0.000000 45 H 11.663237 9.220863 2.266870 10.095219 0.000000 46 H 8.473803 7.927313 4.788890 7.359027 4.295808 47 H 13.209493 11.097349 4.713985 11.244238 2.455381 48 H 10.516990 10.071895 6.344091 8.886236 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707273810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3405 3189. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000262 -0.000001340 -0.000000912 2 9 0.000000171 -0.000001109 -0.000000277 3 9 -0.000000051 0.000000417 -0.000000046 4 8 -0.000000095 0.000000613 0.000000259 5 7 -0.000000063 -0.000000467 0.000001306 6 7 0.000000053 -0.000000074 -0.000000598 7 7 -0.000000132 0.000000133 0.000001623 8 7 -0.000000110 -0.000000591 0.000002318 9 7 -0.000000213 0.000001265 -0.000000013 10 6 -0.000000010 -0.000000013 0.000000030 11 6 0.000000088 -0.000000189 -0.000000739 12 6 0.000000028 -0.000000623 0.000000574 13 6 -0.000000005 0.000000105 0.000000027 14 6 0.000000046 0.000000450 -0.000001240 15 6 0.000000147 -0.000000446 -0.000000753 16 6 0.000000071 -0.000000449 -0.000000136 17 6 -0.000000121 0.000000773 0.000000142 18 6 0.000000115 -0.000000451 -0.000000660 19 6 0.000000052 -0.000000360 -0.000000177 20 6 -0.000000129 0.000000888 0.000000135 21 6 -0.000000059 -0.000000849 0.000001686 22 6 0.000000231 -0.000001168 -0.000000833 23 6 -0.000000034 0.000000316 -0.000000012 24 6 0.000000067 -0.000000101 -0.000000504 25 6 -0.000000225 0.000000073 0.000002242 26 6 0.000000069 -0.000000453 -0.000000635 27 6 -0.000000093 0.000000608 -0.000000270 28 6 0.000000031 -0.000000140 -0.000000389 29 6 -0.000000225 0.000000983 -0.000000234 30 6 -0.000000117 0.000000601 -0.000000238 31 6 0.000000136 0.000001070 -0.000000258 32 1 0.000000157 -0.000000625 -0.000000914 33 1 0.000000047 -0.000000636 0.000000621 34 1 0.000000111 -0.000001128 0.000000405 35 1 -0.000000024 0.000000892 -0.000001071 36 1 0.000000023 0.000000637 -0.000001262 37 1 0.000000118 0.000000300 -0.000001789 38 1 -0.000000164 0.000000672 0.000000773 39 1 -0.000000185 0.000001212 0.000000267 40 1 0.000000135 -0.000000803 -0.000000289 41 1 -0.000000207 0.000001412 0.000000240 42 1 0.000000059 -0.000001390 0.000001511 43 1 0.000000283 -0.000001577 -0.000000899 44 1 -0.000000293 0.000000472 0.000002648 45 1 0.000000211 -0.000000995 -0.000000840 46 1 -0.000000101 0.000000901 -0.000000216 47 1 0.000000137 -0.000000371 -0.000000593 48 1 -0.000000191 0.000001550 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000025 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 38 DE= 1.27D-11 DEPred=-1.16D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00280 0.00302 0.00370 0.00512 Eigenvalues --- 0.00618 0.00971 0.01292 0.01393 0.01485 Eigenvalues --- 0.01796 0.01871 0.01961 0.02046 0.02062 Eigenvalues --- 0.02125 0.02132 0.02146 0.02162 0.02173 Eigenvalues --- 0.02178 0.02192 0.02202 0.02214 0.02232 Eigenvalues --- 0.02245 0.02246 0.02262 0.02269 0.02297 Eigenvalues --- 0.02466 0.02507 0.02577 0.02898 0.03903 Eigenvalues --- 0.04842 0.04888 0.05522 0.05608 0.05675 Eigenvalues --- 0.05709 0.05860 0.06170 0.06539 0.06687 Eigenvalues --- 0.06993 0.08165 0.08353 0.09327 0.12503 Eigenvalues --- 0.14541 0.15210 0.15318 0.15967 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16031 0.16091 0.16209 0.16850 0.17689 Eigenvalues --- 0.17810 0.18819 0.20128 0.21947 0.22043 Eigenvalues --- 0.22685 0.22737 0.23270 0.23952 0.24084 Eigenvalues --- 0.24189 0.24620 0.24765 0.24929 0.25018 Eigenvalues --- 0.25068 0.25659 0.25826 0.26339 0.27133 Eigenvalues --- 0.27495 0.28375 0.29334 0.30357 0.31025 Eigenvalues --- 0.32445 0.33128 0.33604 0.34439 0.34487 Eigenvalues --- 0.34522 0.34602 0.34817 0.34930 0.35168 Eigenvalues --- 0.35398 0.35413 0.35430 0.35484 0.35524 Eigenvalues --- 0.35585 0.35635 0.35727 0.36011 0.36110 Eigenvalues --- 0.36251 0.41343 0.41701 0.42384 0.42782 Eigenvalues --- 0.43132 0.44355 0.44800 0.45482 0.46291 Eigenvalues --- 0.46624 0.47041 0.47463 0.47527 0.47680 Eigenvalues --- 0.48335 0.48549 0.49756 0.50632 0.52148 Eigenvalues --- 0.53089 0.53995 0.55479 0.56538 0.61225 Eigenvalues --- 0.63253 0.67638 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.55236569D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07734867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64882 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10712 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79056 -0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 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-0.00000 -0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 -0.00000 -0.00000 -0.90783 D31 1.25810 -0.00000 0.00000 -0.00000 -0.00000 1.25809 D32 -2.97603 0.00000 0.00000 -0.00000 -0.00000 -2.97603 D33 -2.97807 0.00000 0.00000 -0.00000 -0.00000 -2.97807 D34 -0.81215 -0.00000 0.00000 -0.00000 -0.00000 -0.81215 D35 1.23691 0.00000 0.00000 -0.00000 -0.00000 1.23691 D36 1.18837 0.00000 0.00000 -0.00000 -0.00000 1.18837 D37 -2.92889 -0.00000 0.00000 -0.00000 -0.00000 -2.92889 D38 -0.87983 0.00000 0.00000 -0.00000 -0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06912 0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97028 0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 -0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 -0.00000 0.00000 0.00000 0.00000 -3.04869 D47 1.13463 -0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 0.00000 0.00000 0.00000 0.00000 0.05977 D50 1.13461 0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 0.00000 0.00000 0.00000 0.00000 -1.99973 D52 -0.97765 -0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11831 0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 0.00000 0.00000 -0.00000 -0.00000 1.93801 D64 -1.23221 0.00000 0.00000 -0.00000 -0.00000 -1.23222 D65 -2.16752 0.00000 0.00000 -0.00000 -0.00000 -2.16752 D66 0.94544 0.00000 0.00000 -0.00000 -0.00000 0.94544 D67 -0.10038 0.00000 0.00000 -0.00000 -0.00000 -0.10038 D68 3.01258 -0.00000 0.00000 -0.00000 -0.00000 3.01258 D69 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D70 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D71 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D75 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 0.00000 0.00000 0.00000 0.00000 -3.12857 D77 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D80 -3.13924 -0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 0.00001 0.00001 -3.13463 D87 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04037 0.00000 0.00000 0.00005 0.00005 -3.04032 D90 0.10197 0.00000 0.00000 0.00005 0.00005 0.10202 D91 0.10662 0.00000 0.00000 0.00005 0.00005 0.10667 D92 -3.03423 0.00000 0.00000 0.00005 0.00005 -3.03418 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13602 D102 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12862 D105 3.13689 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000028 0.000004 NO Predicted change in Energy=-6.637441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730728 2.573149 2 9 0 -3.567919 -1.090216 1.752937 3 9 0 -7.014343 -1.105444 -1.411759 4 8 0 -0.869915 0.259111 -1.274025 5 7 0 -2.106309 2.040723 0.703467 6 7 0 1.543501 -1.027868 0.242242 7 7 0 -1.797458 2.734073 -0.414105 8 7 0 -3.462442 3.760856 0.708561 9 7 0 8.630853 0.988209 -1.660698 10 6 0 -1.555182 -0.221016 -0.146502 11 6 0 -0.890259 -1.574976 0.260704 12 6 0 -1.417051 0.802592 1.005371 13 6 0 -3.035681 -0.462144 -0.472674 14 6 0 -0.804278 -2.529811 -0.933094 15 6 0 0.472516 -1.397050 0.874969 16 6 0 -3.968321 -0.881649 0.476794 17 6 0 -3.517369 -0.273647 -1.770358 18 6 0 2.644713 -0.978635 1.067323 19 6 0 -5.305811 -1.104433 0.193780 20 6 0 -4.851170 -0.484652 -2.105999 21 6 0 -3.101097 2.664949 1.355242 22 6 0 2.396624 -1.327543 2.372477 23 6 0 -5.725531 -0.896842 -1.112146 24 6 0 3.938127 -0.566814 0.502326 25 6 0 -2.640844 3.753585 -0.366417 26 6 0 5.121930 -0.609080 1.254123 27 6 0 3.997734 -0.117004 -0.824936 28 6 0 6.328535 -0.210028 0.703421 29 6 0 5.199899 0.283734 -1.386319 30 6 0 6.375432 0.240846 -0.624069 31 6 0 7.618762 0.652837 -1.196238 32 1 0 -1.537151 -2.017054 1.025106 33 1 0 -0.355840 1.022720 1.147668 34 1 0 -1.831619 0.413303 1.935266 35 1 0 -0.144041 -2.117027 -1.697048 36 1 0 -1.793260 -2.690981 -1.369739 37 1 0 -0.407320 -3.496456 -0.612058 38 1 0 -1.048424 1.217784 -1.335580 39 1 0 -2.809540 0.040295 -2.529205 40 1 0 -5.992641 -1.428032 0.966601 41 1 0 -5.212710 -0.335108 -3.117057 42 1 0 -3.517955 2.295167 2.281787 43 1 0 3.079464 -1.364537 3.209128 44 1 0 -2.653860 4.514873 -1.134241 45 1 0 5.107790 -0.963982 2.279509 46 1 0 3.082807 -0.086339 -1.406023 47 1 0 7.238802 -0.247594 1.292354 48 1 0 5.236044 0.631850 -2.413240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435146 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622014 4.273454 6.295631 0.000000 5 N 5.083347 3.611160 6.201721 2.934840 0.000000 6 N 2.562674 5.330357 8.716560 3.127293 4.790625 7 N 5.942568 4.738755 6.553861 2.779431 1.350959 8 N 7.164030 4.963341 6.386911 4.786864 2.190430 9 N 9.355743 12.836775 15.786624 9.536545 11.044623 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365689 2.391586 3.840325 12 C 3.680109 2.961049 6.388489 2.406320 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389276 2.810450 5.026271 15 C 1.751724 4.146093 7.833722 3.027072 4.300933 16 C 5.226471 1.353649 3.590956 3.737220 3.472568 17 C 6.256463 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251345 9.972927 4.400743 5.641021 19 C 6.530440 2.334832 2.344533 4.867327 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669569 21 C 5.965356 3.804911 6.098003 4.204673 1.343158 22 C 1.713465 6.001328 10.145741 5.146332 5.865766 23 C 7.491589 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627497 11.131507 5.191806 6.585963 25 C 7.083211 5.367825 6.620452 4.021354 2.089085 26 C 4.708440 8.717441 12.435530 6.561059 7.718297 27 C 4.974108 8.051813 11.071911 4.902770 6.652153 28 C 6.082934 9.990797 13.539133 7.479844 8.729975 29 C 6.292518 9.413676 12.293012 6.070903 7.799672 30 C 6.769714 10.309806 13.480319 7.274464 8.771649 31 C 8.195133 11.699475 14.739937 8.498159 10.005603 32 H 2.771165 2.347933 6.063742 3.303352 4.110103 33 H 3.289652 3.892082 7.444153 2.590747 2.073110 34 H 3.410940 2.304030 6.353723 3.353833 2.059437 35 H 4.378512 4.967865 6.950232 2.520292 5.186506 36 H 4.785720 3.932299 5.456684 3.092696 5.175442 37 H 3.819359 4.623049 7.071719 3.841416 5.939488 38 H 5.213687 4.605829 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866059 40 H 6.931589 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754968 5.467239 42 H 5.869575 3.426806 6.118101 4.878672 2.132741 43 H 2.448619 6.810539 11.104262 6.191323 6.690767 44 H 8.018334 6.370897 7.118903 4.616656 3.130240 45 H 4.440944 8.692591 12.672473 7.060915 7.972163 46 H 4.900064 7.430946 10.148450 3.969984 5.991766 47 H 6.784565 10.849303 14.532731 8.520232 9.639205 48 H 7.115453 9.891022 12.413425 6.222498 8.099933 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943256 2.255402 0.000000 9 N 7.610276 10.646675 12.631260 0.000000 10 C 3.225519 2.977056 4.497119 10.368719 0.000000 11 C 2.494565 4.454916 5.940354 10.045560 1.562417 12 C 3.563400 2.426982 3.608746 10.397247 1.547147 13 C 4.669054 3.428182 4.405811 11.816216 1.535060 14 C 3.024783 5.381843 7.023772 10.095918 2.552082 15 C 1.297555 4.886785 6.489652 8.870036 2.556955 16 C 5.518748 4.310428 4.675733 12.915278 2.578404 17 C 5.498347 3.720739 4.735533 12.214074 2.547520 18 C 1.376899 5.975927 7.738787 6.866181 4.436944 19 C 6.849912 5.235666 5.228198 14.214389 3.868260 20 C 6.833823 4.748458 5.279645 13.569545 3.843523 21 C 6.037215 2.198828 1.322792 12.228901 3.601928 22 C 2.314201 6.469319 7.936566 7.777842 4.815229 23 C 7.395294 5.394494 5.489144 14.490000 4.333707 24 C 2.452437 6.680766 8.575528 5.396151 5.542292 25 C 6.382907 1.324001 1.353017 11.677912 4.126073 26 C 3.742250 7.863687 9.648078 4.833224 6.833459 27 C 2.826977 6.471605 8.546557 4.835885 5.595174 28 C 4.876279 8.714835 10.565565 3.510769 7.929406 29 C 4.212096 7.477457 9.566350 3.513263 6.886439 30 C 5.070274 8.547303 10.533287 2.592311 7.958393 31 C 6.465507 9.675147 11.665381 1.162981 9.275064 32 H 3.328931 4.971146 6.098458 10.937708 2.144467 33 H 2.938061 2.728759 4.164275 9.415347 2.158744 34 H 4.041626 3.302527 3.920523 11.078122 2.193749 35 H 2.791937 5.283266 7.165769 9.308200 2.826724 36 H 4.061822 5.508581 6.980810 11.058174 2.766535 37 H 3.260285 6.386796 7.984133 10.143985 3.501833 38 H 3.774990 1.925954 4.058720 9.687456 1.934130 39 H 5.269806 3.571330 4.975137 11.512404 2.705360 40 H 7.581442 6.068692 5.778672 15.052823 4.731482 41 H 7.577017 5.328205 5.871602 13.982717 4.713250 42 H 6.389104 3.228093 2.150899 12.839193 4.010018 43 H 3.357817 7.328764 8.678653 7.750390 5.835052 44 H 7.087632 2.103157 2.149015 11.834663 4.960984 45 H 4.105934 8.283334 9.911652 5.634559 7.129707 46 H 2.443914 5.723251 7.881158 5.656883 4.807855 47 H 5.843631 9.667282 11.442251 3.490778 8.910958 48 H 4.841603 7.608287 9.757048 3.495431 7.210148 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836064 4.488341 17 C 3.566564 3.643391 1.396974 3.626590 4.917212 18 C 3.674545 4.435598 5.908065 4.278242 2.220476 19 C 4.441058 4.406573 2.451568 4.854416 5.825693 20 C 4.741192 4.809448 2.442182 4.683558 6.169300 21 C 4.905383 2.535113 3.622743 6.123512 5.431501 22 C 3.914640 4.577179 6.193040 4.755841 2.439171 23 C 5.071927 5.092638 2.798781 5.188197 6.527988 24 C 4.938429 5.550339 7.042414 5.329558 3.583102 25 C 5.643704 3.476756 4.235512 6.570781 6.145168 26 C 6.169785 6.694249 8.339667 6.602504 4.730931 27 C 5.215052 5.789264 7.050684 5.375189 4.117689 28 C 7.360031 7.817331 9.441150 7.677017 5.977575 29 C 6.577044 7.055028 8.319607 6.646171 5.503327 30 C 7.541239 7.980816 9.438547 7.701965 6.306681 31 C 8.915675 9.301367 10.737033 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108485 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777046 3.746617 39 H 3.751844 3.874706 2.129061 3.629613 4.942292 40 H 5.153075 5.090502 3.427544 5.633993 6.465880 41 H 5.624067 5.718024 3.427586 5.387086 7.027502 42 H 5.095839 2.875903 3.927138 6.401556 5.615644 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491719 4.459671 5.035291 7.286219 6.982978 45 H 6.358103 6.878791 8.610603 6.908341 4.862720 46 H 4.558428 5.182059 6.200667 4.615587 3.706010 47 H 8.301077 8.724050 10.427194 8.651721 6.875907 48 H 7.039293 7.481960 8.566450 6.976562 6.133511 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820608 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755277 4.310221 6.809768 4.518628 4.996291 22 C 6.656197 7.297198 1.373577 8.007747 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264698 9.168525 25 C 4.894751 4.354072 7.237861 5.569220 5.086682 26 C 9.127496 9.159557 2.511587 10.493211 10.524667 27 C 8.107849 7.575958 2.480669 9.411097 8.948709 28 C 10.321224 10.152116 3.780704 11.679798 11.530570 29 C 9.427913 8.743508 3.760705 10.714180 10.106054 30 C 10.462557 9.972271 4.273897 11.786860 11.347204 31 C 11.807377 11.189343 5.703207 13.117345 12.554710 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607658 5.471462 5.750349 34 H 2.893015 4.128595 4.767427 4.172087 5.124044 35 H 4.569120 3.844837 4.088378 5.589673 4.998895 36 H 3.378499 2.996090 5.344811 4.159296 3.841976 37 H 4.550114 4.626074 4.298215 5.510568 5.572309 38 H 4.027172 2.917035 4.923155 5.084976 4.237064 39 H 3.350937 1.084173 6.612269 3.867352 2.150098 40 H 2.153211 3.866589 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925371 3.400319 1.084118 42 H 3.681439 4.797779 7.083162 4.371897 5.362604 43 H 7.574305 8.336877 2.219292 8.914752 9.587477 44 H 5.783225 4.907160 7.943575 6.353982 5.546867 45 H 9.253775 9.553604 2.745243 10.621350 10.892351 46 H 7.341384 6.612878 2.665625 8.600279 7.974748 47 H 11.254633 11.183743 4.657329 12.621742 12.560749 48 H 9.765413 8.823575 4.628496 10.997361 10.153465 21 22 23 24 25 21 C 0.000000 22 C 6.870204 0.000000 23 C 5.065769 8.848588 0.000000 24 C 7.792460 2.540159 9.803149 0.000000 25 C 2.088318 7.661298 5.630086 7.918549 0.000000 26 C 8.851422 3.032194 11.106280 1.402987 9.050948 27 C 7.930060 3.775237 9.758715 1.402678 7.698209 28 C 9.879692 4.415259 12.209361 2.425239 9.864306 29 C 9.060512 4.958136 10.992450 2.425382 8.634658 30 C 9.979907 5.222072 12.164122 2.803842 9.679822 31 C 11.201519 6.627847 13.434237 4.233171 10.750012 32 H 4.947330 4.214905 4.833761 5.688160 6.037777 33 H 3.205689 3.820988 6.133927 4.623985 3.869279 34 H 2.649134 4.593445 5.115247 6.025273 4.136432 35 H 6.397496 4.862026 5.743169 4.889224 6.516801 36 H 6.149955 5.780854 4.329902 6.392614 6.577042 37 H 7.006398 4.633976 5.940661 5.357944 7.590261 38 H 3.680798 5.665398 5.137791 5.606102 3.147279 39 H 4.697099 7.280221 3.374801 7.422249 4.300538 40 H 5.026386 8.506841 2.162105 9.978848 6.313527 41 H 5.784523 9.435140 2.144341 9.843345 5.558590 42 H 1.081200 6.936462 5.155686 8.182333 3.147903 43 H 7.607429 1.080565 9.819373 2.949651 8.467681 44 H 3.133651 8.481644 6.222725 8.482699 1.081334 45 H 9.022707 2.737013 11.352034 2.164309 9.449746 46 H 7.309914 4.035901 8.850429 2.145746 6.970364 47 H 10.742457 5.077366 13.201405 3.408886 10.787417 48 H 9.372453 5.899544 11.143872 3.409092 8.716655 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810154 6.137410 8.076994 7.516411 8.392071 33 H 5.716648 4.913629 6.811599 6.150888 7.004312 34 H 7.061236 6.471576 8.276115 7.777657 8.598582 35 H 6.222038 4.681343 7.161923 5.866677 7.015296 36 H 7.683671 6.360643 8.741662 7.599570 8.710864 37 H 6.510927 5.556124 7.609391 6.806631 7.744242 38 H 6.936660 5.244628 7.785608 6.317955 7.521588 39 H 8.811553 7.019135 9.696233 8.094230 9.382615 40 H 11.148409 10.234060 12.384028 11.564571 12.581120 41 H 11.224395 9.493875 12.157797 10.573591 11.867255 42 H 9.172696 8.482682 10.282052 9.669635 10.513959 43 H 2.926504 4.321253 4.262384 5.322703 5.304154 44 H 9.613640 8.111329 10.314315 8.924551 10.002784 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320155 3.263548 0.000000 34 H 9.958583 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242085 4.737530 0.000000 36 H 9.989863 2.501010 4.711167 4.534436 1.776647 37 H 9.054054 2.479002 4.849973 4.878903 1.774639 38 H 8.686696 4.034336 2.585390 3.458181 3.474124 39 H 10.530977 4.299393 4.528267 4.585516 3.528655 40 H 13.938370 4.494637 6.149186 4.652196 6.463425 41 H 13.012004 5.787589 6.604602 6.125182 5.557253 42 H 11.782206 4.908980 3.592259 2.550533 6.832414 43 H 6.639448 5.148676 4.663681 5.376074 5.918427 44 H 10.974785 6.969640 4.762682 5.188528 7.113230 45 H 4.582565 6.843810 5.922778 7.083136 6.687619 46 H 4.600574 5.566153 4.424437 5.963676 3.823734 47 H 2.673619 8.956549 7.701508 9.117163 8.181545 48 H 2.675608 8.044569 6.640934 8.301152 6.083960 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136408 4.685587 2.431615 0.000000 40 H 4.968735 6.161684 6.061820 4.950633 0.000000 41 H 4.505097 6.273828 4.788153 2.502343 4.298725 42 H 6.416377 7.182847 4.510508 5.360218 4.660042 43 H 6.816810 5.595015 6.660496 8.341605 9.345375 44 H 7.260883 8.336727 3.672704 4.689564 7.132959 45 H 7.995250 6.722427 7.465115 9.317533 11.187432 46 H 5.528246 4.943710 4.332755 5.999777 9.475929 47 H 9.728054 8.523208 8.816546 10.754366 13.287988 48 H 7.844821 7.220438 6.403062 8.068135 11.905872 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480480 7.601272 0.000000 44 H 5.831088 4.164493 9.289957 0.000000 45 H 11.663238 9.220930 2.266880 10.095284 0.000000 46 H 8.473790 7.927268 4.788884 7.358965 4.295807 47 H 13.209494 11.097407 4.713988 11.244297 2.455382 48 H 10.516978 10.071862 6.344085 8.886185 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483287 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707893883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 392. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1623 968. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000172 -0.000001416 -0.000001104 2 9 0.000000148 -0.000001106 -0.000000281 3 9 -0.000000125 0.000000405 -0.000000055 4 8 -0.000000036 0.000000547 0.000000164 5 7 -0.000000179 -0.000000548 0.000001420 6 7 0.000000080 -0.000000025 -0.000000518 7 7 -0.000000118 0.000000192 0.000001516 8 7 -0.000000002 -0.000000577 0.000002186 9 7 -0.000000244 0.000001261 -0.000000007 10 6 0.000000057 -0.000000113 0.000000190 11 6 0.000000051 -0.000000041 -0.000000699 12 6 0.000000119 -0.000000660 0.000000499 13 6 -0.000000054 0.000000128 -0.000000209 14 6 0.000000066 0.000000373 -0.000001291 15 6 0.000000166 -0.000000481 -0.000000611 16 6 0.000000019 -0.000000493 0.000000044 17 6 -0.000000100 0.000000795 0.000000164 18 6 0.000000052 -0.000000520 -0.000000721 19 6 0.000000007 -0.000000355 -0.000000200 20 6 -0.000000266 0.000000861 0.000000164 21 6 0.000000049 -0.000000864 0.000001650 22 6 0.000000265 -0.000001118 -0.000000770 23 6 0.000000159 0.000000376 -0.000000052 24 6 0.000000089 -0.000000093 -0.000000541 25 6 -0.000000363 0.000000139 0.000002376 26 6 0.000000230 -0.000000390 -0.000000688 27 6 -0.000000043 0.000000652 -0.000000384 28 6 -0.000000069 -0.000000094 -0.000000515 29 6 -0.000000029 0.000000930 -0.000000066 30 6 -0.000000064 0.000000645 -0.000000340 31 6 -0.000000127 0.000000979 -0.000000133 32 1 0.000000225 -0.000000617 -0.000000904 33 1 0.000000032 -0.000000613 0.000000646 34 1 0.000000068 -0.000001154 0.000000409 35 1 -0.000000027 0.000000905 -0.000001070 36 1 0.000000017 0.000000646 -0.000001262 37 1 0.000000100 0.000000299 -0.000001796 38 1 -0.000000168 0.000000733 0.000000795 39 1 -0.000000158 0.000001211 0.000000280 40 1 0.000000152 -0.000000812 -0.000000268 41 1 -0.000000199 0.000001417 0.000000241 42 1 0.000000018 -0.000001354 0.000001543 43 1 0.000000322 -0.000001557 -0.000000885 44 1 -0.000000290 0.000000457 0.000002659 45 1 0.000000200 -0.000000977 -0.000000767 46 1 -0.000000075 0.000000868 -0.000000235 47 1 0.000000097 -0.000000347 -0.000000564 48 1 -0.000000225 0.000001508 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000045 Search for a local minimum. Step number 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 39 DE= 4.09D-11 DEPred=-6.64D-12 R=-6.17D+00 Trust test=-6.17D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00252 0.00290 0.00354 0.00520 Eigenvalues --- 0.00636 0.00974 0.01287 0.01404 0.01484 Eigenvalues --- 0.01798 0.01887 0.01969 0.02048 0.02062 Eigenvalues --- 0.02126 0.02132 0.02152 0.02165 0.02173 Eigenvalues --- 0.02181 0.02195 0.02202 0.02218 0.02231 Eigenvalues --- 0.02238 0.02244 0.02262 0.02269 0.02296 Eigenvalues --- 0.02462 0.02507 0.02575 0.02899 0.03906 Eigenvalues --- 0.04843 0.04895 0.05520 0.05610 0.05676 Eigenvalues --- 0.05703 0.05852 0.06167 0.06545 0.06702 Eigenvalues --- 0.06986 0.08191 0.08357 0.09334 0.12538 Eigenvalues --- 0.14599 0.15241 0.15303 0.15968 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16031 0.16087 0.16208 0.16868 0.17641 Eigenvalues --- 0.17839 0.18820 0.19896 0.21867 0.22045 Eigenvalues --- 0.22661 0.22742 0.23304 0.24015 0.24078 Eigenvalues --- 0.24236 0.24622 0.24755 0.24931 0.25018 Eigenvalues --- 0.25063 0.25637 0.25833 0.26378 0.27126 Eigenvalues --- 0.27461 0.28368 0.29328 0.30348 0.31049 Eigenvalues --- 0.32447 0.33127 0.33580 0.34439 0.34483 Eigenvalues --- 0.34516 0.34618 0.34813 0.34961 0.35185 Eigenvalues --- 0.35397 0.35416 0.35435 0.35486 0.35524 Eigenvalues --- 0.35585 0.35632 0.35717 0.36010 0.36140 Eigenvalues --- 0.36224 0.41294 0.41641 0.42386 0.42805 Eigenvalues --- 0.43121 0.44342 0.44807 0.45502 0.46252 Eigenvalues --- 0.46628 0.47062 0.47478 0.47527 0.47717 Eigenvalues --- 0.48343 0.48590 0.49609 0.50594 0.52188 Eigenvalues --- 0.53076 0.54022 0.55544 0.56569 0.61184 Eigenvalues --- 0.63246 0.67661 1.26244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.34697044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34164 0.65836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64882 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95853 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.489053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730746 2.573141 2 9 0 -3.567917 -1.090222 1.752936 3 9 0 -7.014347 -1.105432 -1.411752 4 8 0 -0.869916 0.259108 -1.274029 5 7 0 -2.106303 2.040719 0.703468 6 7 0 1.543500 -1.027870 0.242238 7 7 0 -1.797454 2.734069 -0.414104 8 7 0 -3.462427 3.760860 0.708571 9 7 0 8.630850 0.988219 -1.660693 10 6 0 -1.555182 -0.221020 -0.146505 11 6 0 -0.890260 -1.574981 0.260698 12 6 0 -1.417048 0.802586 1.005369 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804280 -2.529814 -0.933103 15 6 0 0.472515 -1.397057 0.874963 16 6 0 -3.968321 -0.881650 0.476794 17 6 0 -3.517373 -0.273642 -1.770357 18 6 0 2.644711 -0.978639 1.067320 19 6 0 -5.305812 -1.104431 0.193782 20 6 0 -4.851175 -0.484643 -2.105995 21 6 0 -3.101085 2.664950 1.355249 22 6 0 2.396622 -1.327556 2.372473 23 6 0 -5.725535 -0.896834 -1.112142 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640835 3.753586 -0.366411 26 6 0 5.121922 -0.609046 1.254134 27 6 0 3.997738 -0.117033 -0.824946 28 6 0 6.328526 -0.209992 0.703434 29 6 0 5.199903 0.283707 -1.386327 30 6 0 6.375429 0.240851 -0.624066 31 6 0 7.618759 0.652846 -1.196234 32 1 0 -1.537152 -2.017060 1.025099 33 1 0 -0.355836 1.022712 1.147667 34 1 0 -1.831616 0.413296 1.935263 35 1 0 -0.144043 -2.117029 -1.697055 36 1 0 -1.793262 -2.690980 -1.369748 37 1 0 -0.407325 -3.496460 -0.612069 38 1 0 -1.048423 1.217782 -1.335581 39 1 0 -2.809545 0.040300 -2.529204 40 1 0 -5.992641 -1.428029 0.966605 41 1 0 -5.212717 -0.335095 -3.117052 42 1 0 -3.517941 2.295170 2.281796 43 1 0 3.079462 -1.364556 3.209122 44 1 0 -2.653851 4.514875 -1.134234 45 1 0 5.107777 -0.963922 2.279530 46 1 0 3.082816 -0.086392 -1.406041 47 1 0 7.238789 -0.247531 1.292377 48 1 0 5.236052 0.631800 -2.413256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083351 3.611162 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790620 7 N 5.942572 4.738756 6.553858 2.779430 1.350959 8 N 7.164033 4.963348 6.386917 4.786866 2.190430 9 N 9.355743 12.836771 15.786626 9.536545 11.044613 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680113 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915045 4.113991 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251342 9.972928 4.400743 5.641015 19 C 6.530439 2.334832 2.344533 4.867328 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965358 3.804918 6.098008 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146334 5.865764 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191806 6.585955 25 C 7.083215 5.367829 6.620453 4.021356 2.089085 26 C 4.708440 8.717432 12.435529 6.561054 7.718272 27 C 4.974109 8.051814 11.071915 4.902777 6.652163 28 C 6.082934 9.990788 13.539132 7.479839 8.729951 29 C 6.292519 9.413677 12.293017 6.070908 7.799678 30 C 6.769715 10.309803 13.480321 7.274464 8.771640 31 C 8.195134 11.699471 14.739939 8.498159 10.005594 32 H 2.771163 2.347932 6.063743 3.303352 4.110104 33 H 3.289656 3.892082 7.444152 2.590749 2.073110 34 H 3.410943 2.304029 6.353719 3.353833 2.059437 35 H 4.378510 4.967866 6.950239 2.520292 5.186507 36 H 4.785718 3.932300 5.456689 3.092693 5.175442 37 H 3.819357 4.623048 7.071722 3.841416 5.939488 38 H 5.213690 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467237 42 H 5.869577 3.426816 6.118108 4.878675 2.132741 43 H 2.448619 6.810535 11.104261 6.191326 6.690767 44 H 8.018338 6.370901 7.118904 4.616657 3.130240 45 H 4.440944 8.692579 12.672470 7.060907 7.972126 46 H 4.900065 7.430953 10.148457 3.969999 5.991794 47 H 6.784564 10.849292 14.532729 8.520224 9.639173 48 H 7.115453 9.891026 12.413432 6.222507 8.099951 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610276 10.646667 12.631244 0.000000 10 C 3.225517 2.977055 4.497122 10.368717 0.000000 11 C 2.494565 4.454916 5.940356 10.045560 1.562417 12 C 3.563395 2.426982 3.608746 10.397240 1.547147 13 C 4.669054 3.428181 4.405817 11.816215 1.535060 14 C 3.024786 5.381842 7.023775 10.095921 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518747 4.310428 4.675740 12.915276 2.578405 17 C 5.498349 3.720736 4.735537 12.214076 2.547520 18 C 1.376898 5.975923 7.738779 6.866181 4.436943 19 C 6.849911 5.235665 5.228205 14.214388 3.868260 20 C 6.833825 4.748454 5.279650 13.569547 3.843523 21 C 6.037209 2.198828 1.322792 12.228886 3.601930 22 C 2.314201 6.469319 7.936561 7.777843 4.815229 23 C 7.395295 5.394491 5.489150 14.490001 4.333707 24 C 2.452437 6.680759 8.575516 5.396151 5.542290 25 C 6.382902 1.324001 1.353016 11.677899 4.126074 26 C 3.742252 7.863663 9.648045 4.833224 6.833452 27 C 2.826976 6.471618 8.546567 4.835885 5.595179 28 C 4.876279 8.714812 10.565532 3.510769 7.929399 29 C 4.212095 7.477466 9.566355 3.513263 6.886442 30 C 5.070274 8.547295 10.533272 2.592311 7.958391 31 C 6.465507 9.675138 11.665365 1.162981 9.275062 32 H 3.328931 4.971146 6.098462 10.937708 2.144467 33 H 2.938055 2.728761 4.164273 9.415339 2.158745 34 H 4.041621 3.302527 3.920523 11.078115 2.193748 35 H 2.791940 5.283265 7.165773 9.308202 2.826725 36 H 4.061825 5.508578 6.980814 11.058177 2.766534 37 H 3.260291 6.386795 7.984136 10.143992 3.501833 38 H 3.774988 1.925953 4.058722 9.687452 1.934130 39 H 5.269808 3.571326 4.975140 11.512406 2.705360 40 H 7.581441 6.068691 5.778679 15.052822 4.731482 41 H 7.577020 5.328200 5.871606 13.982721 4.713250 42 H 6.389098 3.228093 2.150899 12.839177 4.010022 43 H 3.357817 7.328766 8.678650 7.750391 5.835052 44 H 7.087627 2.103157 2.149015 11.834650 4.960986 45 H 4.105937 8.283298 9.911603 5.634559 7.129697 46 H 2.443911 5.723284 7.881189 5.656883 4.807867 47 H 5.843632 9.667249 11.442205 3.490778 8.910949 48 H 4.841601 7.608309 9.757068 3.495431 7.210155 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577178 6.193040 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188201 6.527988 24 C 4.938429 5.550332 7.042413 5.329562 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145168 26 C 6.169787 6.694230 8.339662 6.602516 4.730932 27 C 5.215051 5.789272 7.050688 5.375182 4.117688 28 C 7.360032 7.817314 9.441145 7.677027 5.977576 29 C 6.577043 7.055033 8.319611 6.646166 5.503326 30 C 7.541239 7.980809 9.438546 7.701968 6.306682 31 C 8.915675 9.301360 10.737033 9.008116 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718023 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358107 6.878763 8.610596 6.908361 4.862723 46 H 4.558425 5.182081 6.200676 4.615571 3.706008 47 H 8.301079 8.724026 10.427187 8.651736 6.875908 48 H 7.039290 7.481973 8.566456 6.976551 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154892 2.424832 0.000000 21 C 3.755284 4.310224 6.809760 4.518634 4.996295 22 C 6.656195 7.297199 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894755 4.354073 7.237855 5.569223 5.086683 26 C 9.127490 9.159555 2.511587 10.493206 10.524666 27 C 8.107852 7.575964 2.480669 9.411100 8.948714 28 C 10.321218 10.152114 3.780704 11.679794 11.530570 29 C 9.427916 8.743513 3.760706 10.714183 10.106060 30 C 10.462555 9.972273 4.273897 11.786860 11.347207 31 C 11.807376 11.189345 5.703207 13.117344 12.554712 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493408 3.607651 5.471462 5.750348 34 H 2.893013 4.128593 4.767423 4.172084 5.124041 35 H 4.569123 3.844842 4.088380 5.589677 4.998901 36 H 3.378501 2.996092 5.344813 4.159300 3.841980 37 H 4.550115 4.626077 4.298220 5.510570 5.572312 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797785 7.083153 4.371907 5.362610 43 H 7.574302 8.336878 2.219292 8.914750 9.587477 44 H 5.783228 4.907160 7.943570 6.353984 5.546867 45 H 9.253766 9.553601 2.745244 10.621343 10.892349 46 H 7.341391 6.612888 2.665625 8.600286 7.974757 47 H 11.254625 11.183740 4.657330 12.621735 12.560747 48 H 9.765419 8.823582 4.628496 10.997366 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792449 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630088 7.918540 0.000000 26 C 8.851391 3.032193 11.106277 1.402987 9.050918 27 C 7.930068 3.775238 9.758720 1.402679 7.698221 28 C 9.879662 4.415258 12.209359 2.425239 9.864277 29 C 9.060517 4.958137 10.992454 2.425382 8.634666 30 C 9.979894 5.222073 12.164123 2.803842 9.679810 31 C 11.201504 6.627848 13.434238 4.233171 10.749999 32 H 4.947333 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820986 6.133927 4.623977 3.869279 34 H 2.649134 4.593443 5.115244 6.025267 4.136432 35 H 6.397499 4.862027 5.743175 4.889227 6.516802 36 H 6.149959 5.780854 4.329906 6.392617 6.577043 37 H 7.006401 4.633978 5.940664 5.357951 7.590262 38 H 3.680800 5.665399 5.137791 5.606099 3.147280 39 H 4.697102 7.280223 3.374801 7.422251 4.300538 40 H 5.026392 8.506838 2.162106 9.978846 6.313530 41 H 5.784526 9.435142 2.144341 9.843348 5.558589 42 H 1.081201 6.936456 5.155693 8.182321 3.147902 43 H 7.607426 1.080565 9.819372 2.949651 8.467681 44 H 3.133651 8.481643 6.222726 8.482690 1.081334 45 H 9.022662 2.737011 11.352030 2.164309 9.449703 46 H 7.309941 4.035903 8.850437 2.145746 6.970398 47 H 10.742416 5.077365 13.201401 3.408886 10.787376 48 H 9.372470 5.899546 11.143878 3.409092 8.716679 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137408 8.076995 7.516409 8.392071 33 H 5.716625 4.913637 6.811578 6.150893 7.004304 34 H 7.061219 6.471582 8.276099 7.777661 8.598575 35 H 6.222050 4.681336 7.161933 5.866672 7.015299 36 H 7.683683 6.360637 8.741672 7.599566 8.710867 37 H 6.510948 5.556116 7.609409 6.806625 7.744249 38 H 6.936648 5.244638 7.785596 6.317963 7.521585 39 H 8.811553 7.019142 9.696233 8.094237 9.382618 40 H 11.148404 10.234063 12.384023 11.564574 12.581119 41 H 11.224396 9.493882 12.157798 10.573598 11.867259 42 H 9.172665 8.482688 10.282022 9.669638 10.513945 43 H 2.926502 4.321256 4.262383 5.322706 5.304156 44 H 9.613610 8.111342 10.314286 8.924560 10.002772 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320147 3.263548 0.000000 34 H 9.958577 2.611846 1.780343 0.000000 35 H 8.257368 3.059554 4.242084 4.737530 0.000000 36 H 9.989866 2.501010 4.711166 4.534435 1.776647 37 H 9.054061 2.479002 4.849973 4.878904 1.774639 38 H 8.686692 4.034336 2.585391 3.458180 3.474123 39 H 10.530980 4.299393 4.528267 4.585514 3.528660 40 H 13.938369 4.494637 6.149186 4.652194 6.463428 41 H 13.012008 5.787590 6.604601 6.125179 5.557260 42 H 11.782190 4.908986 3.592256 2.550534 6.832419 43 H 6.639450 5.148674 4.663681 5.376073 5.918427 44 H 10.974773 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843814 5.922744 7.083109 6.687638 46 H 4.600573 5.566150 4.424462 5.963694 3.823714 47 H 2.673619 8.956551 7.701480 9.117140 8.181560 48 H 2.675608 8.044566 6.640949 8.301163 6.083948 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812334 0.000000 39 H 3.136408 4.685589 2.431614 0.000000 40 H 4.968739 6.161685 6.061820 4.950633 0.000000 41 H 4.505101 6.273831 4.788153 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360223 4.660052 43 H 6.816810 5.595015 6.660498 8.341607 9.345371 44 H 7.260883 8.336727 3.672705 4.689563 7.132962 45 H 7.995268 6.722459 7.465097 9.317531 11.187424 46 H 5.528230 4.943687 4.332779 5.999788 9.475935 47 H 9.728068 8.523234 8.816529 10.754364 13.287981 48 H 7.844810 7.220424 6.403077 8.068144 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480482 7.601266 0.000000 44 H 5.831087 4.164493 9.289959 0.000000 45 H 11.663238 9.220884 2.266873 10.095240 0.000000 46 H 8.473799 7.927293 4.788888 7.359000 4.295808 47 H 13.209494 11.097365 4.713986 11.244255 2.455381 48 H 10.516986 10.071877 6.344089 8.886211 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707408785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000303 -0.000001329 -0.000000931 2 9 0.000000161 -0.000001106 -0.000000300 3 9 -0.000000098 0.000000410 -0.000000059 4 8 -0.000000114 0.000000674 0.000000261 5 7 -0.000000047 -0.000000381 0.000001192 6 7 0.000000113 -0.000000041 -0.000000651 7 7 -0.000000226 0.000000067 0.000001808 8 7 -0.000000238 -0.000000444 0.000002342 9 7 -0.000000124 0.000001295 -0.000000053 10 6 -0.000000055 0.000000013 0.000000051 11 6 0.000000045 -0.000000173 -0.000000753 12 6 0.000000011 -0.000000549 0.000000606 13 6 -0.000000077 0.000000066 0.000000014 14 6 0.000000036 0.000000445 -0.000001244 15 6 0.000000059 -0.000000491 -0.000000687 16 6 0.000000138 -0.000000421 -0.000000218 17 6 -0.000000042 0.000000769 0.000000247 18 6 0.000000164 -0.000000466 -0.000000563 19 6 0.000000088 -0.000000363 -0.000000131 20 6 -0.000000106 0.000000902 0.000000096 21 6 0.000000101 -0.000001071 0.000001706 22 6 0.000000205 -0.000001167 -0.000000864 23 6 -0.000000042 0.000000309 0.000000013 24 6 0.000000051 -0.000000091 -0.000000551 25 6 -0.000000087 0.000000009 0.000002119 26 6 0.000000129 -0.000000437 -0.000000654 27 6 -0.000000020 0.000000633 -0.000000297 28 6 0.000000072 -0.000000061 -0.000000605 29 6 -0.000000045 0.000000978 -0.000000122 30 6 -0.000000013 0.000000634 -0.000000287 31 6 -0.000000314 0.000000921 -0.000000052 32 1 0.000000179 -0.000000626 -0.000000921 33 1 0.000000005 -0.000000652 0.000000620 34 1 0.000000132 -0.000001118 0.000000380 35 1 -0.000000020 0.000000892 -0.000001075 36 1 0.000000037 0.000000639 -0.000001257 37 1 0.000000123 0.000000291 -0.000001790 38 1 -0.000000140 0.000000619 0.000000759 39 1 -0.000000203 0.000001207 0.000000269 40 1 0.000000125 -0.000000805 -0.000000290 41 1 -0.000000218 0.000001413 0.000000225 42 1 0.000000033 -0.000001376 0.000001531 43 1 0.000000268 -0.000001576 -0.000000923 44 1 -0.000000312 0.000000508 0.000002638 45 1 0.000000203 -0.000000993 -0.000000826 46 1 -0.000000101 0.000000892 -0.000000214 47 1 0.000000073 -0.000000370 -0.000000603 48 1 -0.000000213 0.000001521 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000723 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 0.000000028 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 40 DE= -3.91D-11 DEPred=-1.49D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00278 0.00300 0.00371 0.00514 Eigenvalues --- 0.00619 0.00971 0.01294 0.01396 0.01486 Eigenvalues --- 0.01796 0.01875 0.01964 0.02047 0.02062 Eigenvalues --- 0.02125 0.02132 0.02146 0.02162 0.02173 Eigenvalues --- 0.02179 0.02192 0.02202 0.02215 0.02232 Eigenvalues --- 0.02245 0.02245 0.02262 0.02269 0.02296 Eigenvalues --- 0.02467 0.02507 0.02579 0.02897 0.03903 Eigenvalues --- 0.04845 0.04895 0.05522 0.05608 0.05676 Eigenvalues --- 0.05706 0.05855 0.06184 0.06539 0.06695 Eigenvalues --- 0.06988 0.08162 0.08354 0.09328 0.12518 Eigenvalues --- 0.14557 0.15226 0.15353 0.15967 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16032 0.16091 0.16205 0.16863 0.17661 Eigenvalues --- 0.17802 0.18817 0.20150 0.21952 0.22043 Eigenvalues --- 0.22684 0.22739 0.23274 0.23952 0.24084 Eigenvalues --- 0.24189 0.24620 0.24771 0.24929 0.25021 Eigenvalues --- 0.25075 0.25678 0.25827 0.26357 0.27135 Eigenvalues --- 0.27461 0.28393 0.29335 0.30386 0.31012 Eigenvalues --- 0.32456 0.33098 0.33626 0.34441 0.34492 Eigenvalues --- 0.34519 0.34593 0.34815 0.34911 0.35168 Eigenvalues --- 0.35396 0.35416 0.35429 0.35485 0.35526 Eigenvalues --- 0.35589 0.35633 0.35721 0.36007 0.36100 Eigenvalues --- 0.36249 0.41227 0.41640 0.42377 0.42778 Eigenvalues --- 0.43166 0.44434 0.44853 0.45496 0.46244 Eigenvalues --- 0.46628 0.47028 0.47485 0.47526 0.47693 Eigenvalues --- 0.48330 0.48543 0.49674 0.50516 0.52044 Eigenvalues --- 0.53101 0.54008 0.55549 0.56552 0.61177 Eigenvalues --- 0.63263 0.67666 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.43881229D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02764746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 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0.00000 -3.13602 D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01371 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12862 D105 3.13689 0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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=-2.520712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730733 2.573148 2 9 0 -3.567919 -1.090217 1.752938 3 9 0 -7.014344 -1.105443 -1.411756 4 8 0 -0.869916 0.259109 -1.274026 5 7 0 -2.106307 2.040723 0.703465 6 7 0 1.543501 -1.027868 0.242242 7 7 0 -1.797457 2.734072 -0.414107 8 7 0 -3.462438 3.760858 0.708561 9 7 0 8.630852 0.988212 -1.660696 10 6 0 -1.555182 -0.221017 -0.146502 11 6 0 -0.890259 -1.574977 0.260703 12 6 0 -1.417050 0.802591 1.005370 13 6 0 -3.035682 -0.462145 -0.472674 14 6 0 -0.804278 -2.529812 -0.933095 15 6 0 0.472516 -1.397051 0.874968 16 6 0 -3.968321 -0.881649 0.476794 17 6 0 -3.517370 -0.273647 -1.770357 18 6 0 2.644713 -0.978636 1.067322 19 6 0 -5.305811 -1.104433 0.193781 20 6 0 -4.851171 -0.484651 -2.105998 21 6 0 -3.101094 2.664950 1.355242 22 6 0 2.396624 -1.327546 2.372477 23 6 0 -5.725532 -0.896841 -1.112144 24 6 0 3.938127 -0.566813 0.502326 25 6 0 -2.640842 3.753585 -0.366418 26 6 0 5.121929 -0.609078 1.254124 27 6 0 3.997734 -0.117004 -0.824936 28 6 0 6.328534 -0.210026 0.703422 29 6 0 5.199898 0.283735 -1.386318 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652840 -1.196237 32 1 0 -1.537151 -2.017055 1.025105 33 1 0 -0.355839 1.022719 1.147667 34 1 0 -1.831618 0.413303 1.935265 35 1 0 -0.144042 -2.117029 -1.697048 36 1 0 -1.793260 -2.690982 -1.369740 37 1 0 -0.407321 -3.496457 -0.612058 38 1 0 -1.048424 1.217783 -1.335581 39 1 0 -2.809541 0.040295 -2.529204 40 1 0 -5.992641 -1.428031 0.966603 41 1 0 -5.212712 -0.335107 -3.117055 42 1 0 -3.517952 2.295170 2.281787 43 1 0 3.079464 -1.364542 3.209126 44 1 0 -2.653857 4.514873 -1.134243 45 1 0 5.107789 -0.963980 2.279510 46 1 0 3.082807 -0.086340 -1.406023 47 1 0 7.238801 -0.247590 1.292356 48 1 0 5.236044 0.631850 -2.413240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435145 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622015 4.273454 6.295631 0.000000 5 N 5.083350 3.611161 6.201721 2.934840 0.000000 6 N 2.562674 5.330356 8.716561 3.127292 4.790623 7 N 5.942570 4.738755 6.553860 2.779430 1.350959 8 N 7.164033 4.963343 6.386913 4.786864 2.190430 9 N 9.355743 12.836774 15.786624 9.536545 11.044619 10 C 3.867718 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365689 2.391585 3.840325 12 C 3.680112 2.961049 6.388489 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113990 6.389277 2.810449 5.026271 15 C 1.751724 4.146093 7.833722 3.027073 4.300933 16 C 5.226471 1.353649 3.590956 3.737220 3.472568 17 C 6.256464 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251345 9.972928 4.400743 5.641020 19 C 6.530440 2.334832 2.344533 4.867327 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669569 21 C 5.965358 3.804913 6.098005 4.204674 1.343158 22 C 1.713465 6.001327 10.145741 5.146333 5.865767 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627496 11.131507 5.191806 6.585961 25 C 7.083213 5.367826 6.620453 4.021354 2.089085 26 C 4.708440 8.717440 12.435530 6.561059 7.718294 27 C 4.974108 8.051812 11.071912 4.902770 6.652151 28 C 6.082934 9.990795 13.539133 7.479844 8.729972 29 C 6.292518 9.413676 12.293013 6.070903 7.799669 30 C 6.769714 10.309805 13.480319 7.274464 8.771646 31 C 8.195133 11.699473 14.739937 8.498159 10.005600 32 H 2.771164 2.347932 6.063742 3.303352 4.110103 33 H 3.289654 3.892082 7.444152 2.590748 2.073110 34 H 3.410942 2.304030 6.353722 3.353833 2.059436 35 H 4.378511 4.967865 6.950234 2.520292 5.186506 36 H 4.785719 3.932299 5.456685 3.092695 5.175442 37 H 3.819358 4.623048 7.071719 3.841416 5.939488 38 H 5.213689 4.605829 6.402764 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866058 40 H 6.931588 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467238 42 H 5.869577 3.426809 6.118103 4.878673 2.132741 43 H 2.448619 6.810538 11.104262 6.191325 6.690769 44 H 8.018336 6.370898 7.118904 4.616656 3.130240 45 H 4.440944 8.692590 12.672473 7.060915 7.972160 46 H 4.900064 7.430946 10.148451 3.969984 5.991765 47 H 6.784565 10.849302 14.532731 8.520232 9.639202 48 H 7.115452 9.891021 12.413426 6.222498 8.099931 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646672 12.631255 0.000000 10 C 3.225518 2.977055 4.497119 10.368718 0.000000 11 C 2.494565 4.454916 5.940354 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397245 1.547147 13 C 4.669054 3.428182 4.405813 11.816215 1.535060 14 C 3.024784 5.381842 7.023772 10.095919 2.552082 15 C 1.297555 4.886785 6.489652 8.870035 2.556955 16 C 5.518747 4.310428 4.675735 12.915277 2.578404 17 C 5.498347 3.720738 4.735534 12.214074 2.547520 18 C 1.376899 5.975926 7.738786 6.866181 4.436944 19 C 6.849911 5.235666 5.228200 14.214388 3.868260 20 C 6.833823 4.748457 5.279646 13.569545 3.843523 21 C 6.037213 2.198828 1.322792 12.228896 3.601928 22 C 2.314201 6.469320 7.936566 7.777841 4.815230 23 C 7.395294 5.394494 5.489145 14.490000 4.333707 24 C 2.452437 6.680764 8.575525 5.396150 5.542292 25 C 6.382905 1.324001 1.353017 11.677907 4.126073 26 C 3.742250 7.863685 9.648074 4.833223 6.833459 27 C 2.826977 6.471603 8.546555 4.835884 5.595174 28 C 4.876278 8.714832 10.565561 3.510769 7.929405 29 C 4.212096 7.477454 9.566346 3.513262 6.886439 30 C 5.070274 8.547300 10.533282 2.592311 7.958393 31 C 6.465507 9.675143 11.665376 1.162981 9.275063 32 H 3.328931 4.971146 6.098459 10.937707 2.144467 33 H 2.938059 2.728760 4.164274 9.415344 2.158745 34 H 4.041625 3.302527 3.920523 11.078120 2.193748 35 H 2.791938 5.283266 7.165770 9.308200 2.826725 36 H 4.061823 5.508580 6.980811 11.058175 2.766535 37 H 3.260287 6.386795 7.984134 10.143987 3.501833 38 H 3.774989 1.925954 4.058721 9.687454 1.934130 39 H 5.269807 3.571329 4.975137 11.512404 2.705360 40 H 7.581442 6.068692 5.778674 15.052822 4.731482 41 H 7.577018 5.328204 5.871603 13.982718 4.713250 42 H 6.389102 3.228093 2.150899 12.839188 4.010019 43 H 3.357817 7.328766 8.678654 7.750389 5.835053 44 H 7.087630 2.103157 2.149015 11.834659 4.960985 45 H 4.105934 8.283331 9.911648 5.634559 7.129707 46 H 2.443914 5.723250 7.881157 5.656883 4.807856 47 H 5.843631 9.667279 11.442246 3.490778 8.910958 48 H 4.841603 7.608285 9.757044 3.495431 7.210148 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566564 3.643391 1.396974 3.626591 4.917212 18 C 3.674545 4.435598 5.908065 4.278242 2.220476 19 C 4.441057 4.406572 2.451568 4.854416 5.825693 20 C 4.741193 4.809448 2.442182 4.683559 6.169301 21 C 4.905384 2.535112 3.622745 6.123513 5.431501 22 C 3.914640 4.577180 6.193041 4.755841 2.439171 23 C 5.071927 5.092637 2.798781 5.188198 6.527988 24 C 4.938429 5.550337 7.042414 5.329559 3.583102 25 C 5.643704 3.476756 4.235512 6.570781 6.145168 26 C 6.169785 6.694247 8.339666 6.602505 4.730931 27 C 5.215052 5.789263 7.050684 5.375189 4.117689 28 C 7.360031 7.817329 9.441149 7.677018 5.977575 29 C 6.577044 7.055026 8.319607 6.646171 5.503327 30 C 7.541239 7.980814 9.438546 7.701966 6.306681 31 C 8.915675 9.301364 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751844 3.874706 2.129061 3.629614 4.942292 40 H 5.153075 5.090501 3.427544 5.633993 6.465880 41 H 5.624067 5.718024 3.427586 5.387087 7.027502 42 H 5.095840 2.875903 3.927140 6.401558 5.615645 43 H 4.949361 5.456340 7.194789 5.796490 3.499361 44 H 6.491719 4.459671 5.035292 7.286219 6.982978 45 H 6.358103 6.878789 8.610603 6.908343 4.862720 46 H 4.558428 5.182059 6.200667 4.615588 3.706010 47 H 8.301077 8.724048 10.427194 8.651722 6.875907 48 H 7.039293 7.481959 8.566450 6.976563 6.133511 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755279 4.310221 6.809766 4.518630 4.996292 22 C 6.656197 7.297199 1.373577 8.007746 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799710 1.470285 9.264698 9.168525 25 C 4.894752 4.354072 7.237860 5.569221 5.086682 26 C 9.127495 9.159557 2.511587 10.493211 10.524667 27 C 8.107849 7.575959 2.480669 9.411097 8.948709 28 C 10.321223 10.152116 3.780704 11.679798 11.530570 29 C 9.427913 8.743508 3.760705 10.714180 10.106055 30 C 10.462556 9.972272 4.273897 11.786860 11.347205 31 C 11.807376 11.189343 5.703206 13.117344 12.554710 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607657 5.471462 5.750349 34 H 2.893015 4.128595 4.767427 4.172086 5.124043 35 H 4.569121 3.844838 4.088378 5.589674 4.998896 36 H 3.378499 2.996090 5.344811 4.159296 3.841977 37 H 4.550114 4.626075 4.298216 5.510568 5.572309 38 H 4.027172 2.917035 4.923155 5.084976 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681441 4.797780 7.083160 4.371900 5.362605 43 H 7.574304 8.336878 2.219292 8.914752 9.587477 44 H 5.783226 4.907160 7.943574 6.353983 5.546867 45 H 9.253774 9.553605 2.745243 10.621350 10.892352 46 H 7.341384 6.612879 2.665625 8.600279 7.974749 47 H 11.254632 11.183743 4.657329 12.621741 12.560750 48 H 9.765413 8.823575 4.628496 10.997361 10.153466 21 22 23 24 25 21 C 0.000000 22 C 6.870204 0.000000 23 C 5.065770 8.848588 0.000000 24 C 7.792458 2.540159 9.803149 0.000000 25 C 2.088318 7.661299 5.630087 7.918547 0.000000 26 C 8.851418 3.032193 11.106279 1.402987 9.050944 27 C 7.930058 3.775237 9.758716 1.402678 7.698207 28 C 9.879688 4.415259 12.209361 2.425239 9.864302 29 C 9.060509 4.958136 10.992450 2.425382 8.634655 30 C 9.979903 5.222072 12.164122 2.803842 9.679818 31 C 11.201514 6.627847 13.434237 4.233171 10.750007 32 H 4.947331 4.214904 4.833761 5.688160 6.037777 33 H 3.205689 3.820989 6.133927 4.623983 3.869279 34 H 2.649134 4.593446 5.115246 6.025272 4.136432 35 H 6.397496 4.862026 5.743170 4.889224 6.516801 36 H 6.149956 5.780854 4.329903 6.392615 6.577042 37 H 7.006399 4.633976 5.940661 5.357946 7.590261 38 H 3.680799 5.665399 5.137792 5.606101 3.147279 39 H 4.697099 7.280222 3.374801 7.422249 4.300538 40 H 5.026388 8.506841 2.162106 9.978847 6.313529 41 H 5.784524 9.435141 2.144341 9.843346 5.558590 42 H 1.081201 6.936462 5.155688 8.182331 3.147903 43 H 7.607430 1.080565 9.819373 2.949651 8.467682 44 H 3.133651 8.481645 6.222726 8.482697 1.081334 45 H 9.022703 2.737013 11.352034 2.164309 9.449743 46 H 7.309912 4.035901 8.850430 2.145746 6.970363 47 H 10.742453 5.077366 13.201405 3.408886 10.787413 48 H 9.372450 5.899544 11.143872 3.409092 8.716652 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810154 6.137410 8.076994 7.516411 8.392070 33 H 5.716646 4.913627 6.811597 6.150886 7.004310 34 H 7.061235 6.471575 8.276113 7.777656 8.598580 35 H 6.222040 4.681344 7.161924 5.866678 7.015297 36 H 7.683673 6.360643 8.741664 7.599571 8.710865 37 H 6.510929 5.556125 7.609393 6.806632 7.744244 38 H 6.936659 5.244628 7.785607 6.317954 7.521587 39 H 8.811554 7.019136 9.696234 8.094231 9.382616 40 H 11.148408 10.234060 12.384027 11.564571 12.581120 41 H 11.224396 9.493876 12.157797 10.573593 11.867256 42 H 9.172693 8.482679 10.282048 9.669632 10.513955 43 H 2.926504 4.321253 4.262384 5.322703 5.304154 44 H 9.613637 8.111327 10.314312 8.924548 10.002780 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686694 4.034336 2.585391 3.458181 3.474123 39 H 10.530978 4.299393 4.528267 4.585516 3.528656 40 H 13.938369 4.494636 6.149186 4.652195 6.463425 41 H 13.012005 5.787589 6.604602 6.125181 5.557255 42 H 11.782201 4.908982 3.592258 2.550534 6.832415 43 H 6.639448 5.148675 4.663682 5.376075 5.918427 44 H 10.974781 6.969641 4.762682 5.188529 7.113230 45 H 4.582565 6.843810 5.922776 7.083134 6.687620 46 H 4.600573 5.566153 4.424436 5.963675 3.823734 47 H 2.673619 8.956549 7.701505 9.117161 8.181547 48 H 2.675608 8.044568 6.640933 8.301151 6.083961 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136408 4.685587 2.431615 0.000000 40 H 4.968736 6.161684 6.061820 4.950633 0.000000 41 H 4.505098 6.273828 4.788153 2.502343 4.298725 42 H 6.416378 7.182848 4.510508 5.360219 4.660045 43 H 6.816810 5.595014 6.660497 8.341606 9.345374 44 H 7.260883 8.336726 3.672704 4.689563 7.132961 45 H 7.995251 6.722429 7.465114 9.317533 11.187431 46 H 5.528246 4.943711 4.332755 5.999778 9.475929 47 H 9.728055 8.523211 8.816545 10.754366 13.287987 48 H 7.844821 7.220439 6.403061 8.068136 11.905872 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601272 0.000000 44 H 5.831088 4.164493 9.289959 0.000000 45 H 11.663239 9.220926 2.266879 10.095281 0.000000 46 H 8.473792 7.927266 4.788885 7.358963 4.295807 47 H 13.209494 11.097402 4.713988 11.244293 2.455382 48 H 10.516979 10.071859 6.344085 8.886182 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707884687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2170 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000162 -0.000001409 -0.000001032 2 9 0.000000173 -0.000001116 -0.000000243 3 9 -0.000000040 0.000000420 -0.000000035 4 8 -0.000000057 0.000000542 0.000000195 5 7 -0.000000128 -0.000000579 0.000001414 6 7 -0.000000036 -0.000000086 -0.000000504 7 7 -0.000000078 0.000000225 0.000001421 8 7 0.000000044 -0.000000661 0.000002211 9 7 -0.000000250 0.000001258 -0.000000000 10 6 0.000000100 -0.000000092 0.000000116 11 6 0.000000112 -0.000000104 -0.000000674 12 6 0.000000112 -0.000000702 0.000000507 13 6 0.000000033 0.000000156 -0.000000114 14 6 0.000000073 0.000000407 -0.000001272 15 6 0.000000249 -0.000000420 -0.000000731 16 6 -0.000000020 -0.000000498 0.000000046 17 6 -0.000000194 0.000000789 0.000000050 18 6 0.000000034 -0.000000472 -0.000000795 19 6 -0.000000020 -0.000000356 -0.000000230 20 6 -0.000000230 0.000000859 0.000000190 21 6 -0.000000113 -0.000000700 0.000001668 22 6 0.000000254 -0.000001147 -0.000000745 23 6 0.000000082 0.000000362 -0.000000079 24 6 0.000000087 -0.000000098 -0.000000519 25 6 -0.000000388 0.000000140 0.000002421 26 6 0.000000207 -0.000000409 -0.000000644 27 6 -0.000000078 0.000000642 -0.000000389 28 6 -0.000000031 -0.000000099 -0.000000486 29 6 -0.000000076 0.000000946 -0.000000119 30 6 -0.000000047 0.000000642 -0.000000318 31 6 -0.000000037 0.000001009 -0.000000177 32 1 0.000000184 -0.000000623 -0.000000907 33 1 0.000000052 -0.000000615 0.000000634 34 1 0.000000067 -0.000001153 0.000000424 35 1 -0.000000032 0.000000897 -0.000001063 36 1 0.000000007 0.000000640 -0.000001268 37 1 0.000000100 0.000000309 -0.000001795 38 1 -0.000000184 0.000000734 0.000000806 39 1 -0.000000152 0.000001216 0.000000275 40 1 0.000000154 -0.000000807 -0.000000275 41 1 -0.000000191 0.000001414 0.000000261 42 1 0.000000044 -0.000001378 0.000001530 43 1 0.000000344 -0.000001567 -0.000000848 44 1 -0.000000279 0.000000429 0.000002672 45 1 0.000000193 -0.000000977 -0.000000782 46 1 -0.000000090 0.000000865 -0.000000222 47 1 0.000000104 -0.000000346 -0.000000566 48 1 -0.000000219 0.000001511 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002672 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 Search for a local minimum. Step number 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 41 DE= 5.91D-12 DEPred=-2.52D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00103 0.00255 0.00289 0.00355 0.00520 Eigenvalues --- 0.00634 0.00974 0.01287 0.01406 0.01485 Eigenvalues --- 0.01799 0.01887 0.01969 0.02049 0.02062 Eigenvalues --- 0.02126 0.02132 0.02151 0.02165 0.02173 Eigenvalues --- 0.02181 0.02194 0.02202 0.02218 0.02231 Eigenvalues --- 0.02240 0.02245 0.02262 0.02269 0.02295 Eigenvalues --- 0.02463 0.02507 0.02575 0.02899 0.03904 Eigenvalues --- 0.04849 0.04894 0.05520 0.05609 0.05676 Eigenvalues --- 0.05700 0.05845 0.06169 0.06545 0.06705 Eigenvalues --- 0.06985 0.08199 0.08357 0.09334 0.12537 Eigenvalues --- 0.14597 0.15259 0.15290 0.15969 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16032 0.16088 0.16206 0.16883 0.17649 Eigenvalues --- 0.17831 0.18817 0.19892 0.21874 0.22047 Eigenvalues --- 0.22664 0.22757 0.23302 0.24023 0.24083 Eigenvalues --- 0.24232 0.24619 0.24752 0.24931 0.25016 Eigenvalues --- 0.25065 0.25648 0.25833 0.26364 0.27130 Eigenvalues --- 0.27431 0.28376 0.29331 0.30368 0.31035 Eigenvalues --- 0.32445 0.33113 0.33602 0.34440 0.34487 Eigenvalues --- 0.34515 0.34623 0.34813 0.34983 0.35190 Eigenvalues --- 0.35396 0.35416 0.35435 0.35486 0.35524 Eigenvalues --- 0.35587 0.35637 0.35717 0.36014 0.36132 Eigenvalues --- 0.36215 0.41316 0.41655 0.42394 0.42818 Eigenvalues --- 0.43147 0.44337 0.44840 0.45514 0.46230 Eigenvalues --- 0.46622 0.47012 0.47460 0.47533 0.47677 Eigenvalues --- 0.48354 0.48590 0.49551 0.50531 0.52255 Eigenvalues --- 0.53069 0.54038 0.55536 0.56583 0.61139 Eigenvalues --- 0.63279 0.67665 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.99221761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03290322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 0.00000 0.00000 0.00001 0.00001 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 -0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 D14 -2.08763 0.00000 0.00000 0.00001 0.00001 -2.08763 D15 -0.02648 0.00000 0.00000 0.00001 0.00001 -0.02647 D16 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00550 D17 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D19 0.03748 -0.00000 0.00000 -0.00000 -0.00000 0.03747 D20 -0.00657 -0.00000 0.00000 -0.00000 -0.00000 -0.00657 D21 -3.12136 -0.00000 0.00000 -0.00001 -0.00001 -3.12136 D22 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13376 0.00000 0.00000 -0.00000 -0.00000 -3.13376 D24 0.00493 0.00000 0.00000 -0.00000 -0.00000 0.00493 D25 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D26 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90783 -0.00000 0.00000 0.00000 0.00000 -0.90783 D31 1.25810 0.00000 0.00000 0.00000 0.00000 1.25810 D32 -2.97603 -0.00000 0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 -0.00000 0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 0.00000 0.00000 0.00000 0.00000 -0.81215 D35 1.23691 -0.00000 0.00000 0.00000 0.00000 1.23691 D36 1.18837 0.00000 0.00000 0.00000 0.00000 1.18837 D37 -2.92889 0.00000 0.00000 0.00000 0.00000 -2.92889 D38 -0.87983 -0.00000 0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06912 -0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97027 -0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 0.00000 0.00000 0.00000 0.00000 -3.04869 D47 1.13463 0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99973 -0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02159 0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11832 -0.00000 0.00000 0.00000 0.00000 -3.11832 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D63 1.93801 -0.00000 0.00000 -0.00000 -0.00000 1.93801 D64 -1.23222 -0.00000 0.00000 0.00000 0.00000 -1.23222 D65 -2.16752 -0.00000 0.00000 -0.00000 -0.00000 -2.16752 D66 0.94544 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0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13463 0.00000 0.00000 -0.00001 -0.00001 -3.13464 D87 3.13828 0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D89 -3.04032 -0.00000 0.00000 -0.00010 -0.00010 -3.04042 D90 0.10201 -0.00000 0.00000 -0.00010 -0.00010 0.10191 D91 0.10666 -0.00000 0.00000 -0.00011 -0.00011 0.10656 D92 -3.03419 -0.00000 0.00000 -0.00011 -0.00011 -3.03429 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13602 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00001 -0.00001 0.00483 D104 -3.12862 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00001 0.00001 -0.00659 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00001 0.00001 3.13684 D120 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.531198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730755 2.573130 2 9 0 -3.567915 -1.090235 1.752929 3 9 0 -7.014348 -1.105421 -1.411757 4 8 0 -0.869917 0.259120 -1.274026 5 7 0 -2.106305 2.040715 0.703486 6 7 0 1.543501 -1.027872 0.242232 7 7 0 -1.797461 2.734073 -0.414082 8 7 0 -3.462431 3.760854 0.708607 9 7 0 8.630857 0.988200 -1.660698 10 6 0 -1.555182 -0.221017 -0.146506 11 6 0 -0.890259 -1.574981 0.260686 12 6 0 -1.417048 0.802580 1.005376 13 6 0 -3.035683 -0.462140 -0.472678 14 6 0 -0.804279 -2.529804 -0.933122 15 6 0 0.472515 -1.397062 0.874953 16 6 0 -3.968320 -0.881653 0.476788 17 6 0 -3.517374 -0.273627 -1.770357 18 6 0 2.644711 -0.978640 1.067315 19 6 0 -5.305812 -1.104432 0.193776 20 6 0 -4.851176 -0.484625 -2.105997 21 6 0 -3.101085 2.664940 1.355276 22 6 0 2.396620 -1.327561 2.372467 23 6 0 -5.725535 -0.896825 -1.112146 24 6 0 3.938126 -0.566814 0.502324 25 6 0 -2.640843 3.753588 -0.366378 26 6 0 5.121908 -0.608965 1.254160 27 6 0 3.997755 -0.117115 -0.824975 28 6 0 6.328513 -0.209916 0.703459 29 6 0 5.199921 0.283619 -1.386358 30 6 0 6.375433 0.240841 -0.624070 31 6 0 7.618764 0.652830 -1.196238 32 1 0 -1.537151 -2.017066 1.025083 33 1 0 -0.355836 1.022706 1.147674 34 1 0 -1.831615 0.413282 1.935268 35 1 0 -0.144043 -2.117013 -1.697072 36 1 0 -1.793261 -2.690969 -1.369768 37 1 0 -0.407323 -3.496453 -0.612096 38 1 0 -1.048427 1.217794 -1.335572 39 1 0 -2.809546 0.040322 -2.529203 40 1 0 -5.992640 -1.428037 0.966596 41 1 0 -5.212719 -0.335069 -3.117052 42 1 0 -3.517937 2.295152 2.281821 43 1 0 3.079458 -1.364570 3.209117 44 1 0 -2.653862 4.514883 -1.134196 45 1 0 5.107752 -0.963768 2.279581 46 1 0 3.082844 -0.086534 -1.406091 47 1 0 7.238764 -0.247392 1.292424 48 1 0 5.236083 0.631647 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083344 3.611161 6.201718 2.934841 0.000000 6 N 2.562673 5.330354 8.716563 3.127295 4.790623 7 N 5.942568 4.738753 6.553852 2.779430 1.350959 8 N 7.164025 4.963346 6.386915 4.786868 2.190430 9 N 9.355745 12.836774 15.786628 9.536549 11.044628 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406320 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146090 7.833723 3.027073 4.300933 16 C 5.226465 1.353649 3.590956 3.737221 3.472567 17 C 6.256462 3.617036 3.612381 2.745759 3.669767 18 C 2.539318 6.251340 9.972928 4.400743 5.641013 19 C 6.530435 2.334833 2.344533 4.867328 4.515373 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965349 3.804918 6.098009 4.204677 1.343158 22 C 1.713465 6.001319 10.145738 5.146331 5.865757 23 C 7.491585 3.591850 1.339521 4.993941 5.002447 24 C 3.981114 7.627492 11.131509 5.191807 6.585956 25 C 7.083209 5.367826 6.620448 4.021357 2.089085 26 C 4.708441 8.717420 12.435525 6.561041 7.718232 27 C 4.974111 8.051827 11.071923 4.902798 6.652216 28 C 6.082935 9.990778 13.539129 7.479829 8.729920 29 C 6.292521 9.413690 12.293024 6.070927 7.799729 30 C 6.769717 10.309804 13.480323 7.274467 8.771650 31 C 8.195135 11.699473 14.739941 8.498163 10.005606 32 H 2.771163 2.347931 6.063743 3.303352 4.110103 33 H 3.289650 3.892082 7.444151 2.590748 2.073111 34 H 3.410935 2.304029 6.353720 3.353833 2.059436 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932300 5.456690 3.092694 5.175443 37 H 3.819361 4.623048 7.071724 3.841416 5.939488 38 H 5.213688 4.605829 6.402761 0.977092 2.440095 39 H 6.464825 4.493321 4.499085 2.320669 3.866057 40 H 6.931583 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869566 3.426817 6.118113 4.878677 2.132741 43 H 2.448618 6.810530 11.104258 6.191325 6.690762 44 H 8.018333 6.370897 7.118897 4.616658 3.130240 45 H 4.440945 8.692557 12.672464 7.060885 7.972052 46 H 4.900067 7.430977 10.148470 3.970042 5.991892 47 H 6.784565 10.849275 14.532722 8.520207 9.639118 48 H 7.115455 9.891046 12.413443 6.222537 8.100034 6 7 8 9 10 6 N 0.000000 7 N 5.073954 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646686 12.631263 0.000000 10 C 3.225519 2.977054 4.497122 10.368721 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397249 1.547147 13 C 4.669055 3.428178 4.405817 11.816218 1.535060 14 C 3.024786 5.381841 7.023776 10.095915 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518747 4.310424 4.675739 12.915279 2.578404 17 C 5.498351 3.720731 4.735538 12.214080 2.547520 18 C 1.376899 5.975924 7.738776 6.866182 4.436943 19 C 6.849912 5.235660 5.228203 14.214391 3.868260 20 C 6.833827 4.748449 5.279650 13.569550 3.843523 21 C 6.037211 2.198828 1.322792 12.228901 3.601931 22 C 2.314201 6.469315 7.936553 7.777845 4.815226 23 C 7.395296 5.394486 5.489149 14.490004 4.333707 24 C 2.452437 6.680764 8.575518 5.396151 5.542291 25 C 6.382907 1.324001 1.353016 11.677921 4.126074 26 C 3.742255 7.863625 9.647995 4.833224 6.833440 27 C 2.826972 6.471680 8.546631 4.835885 5.595197 28 C 4.876281 8.714782 10.565493 3.510769 7.929390 29 C 4.212092 7.477526 9.566419 3.513262 6.886459 30 C 5.070274 8.547309 10.533285 2.592311 7.958394 31 C 6.465507 9.675156 11.665382 1.162981 9.275066 32 H 3.328931 4.971145 6.098461 10.937706 2.144467 33 H 2.938057 2.728762 4.164273 9.415349 2.158745 34 H 4.041622 3.302527 3.920522 11.078123 2.193748 35 H 2.791941 5.283265 7.165774 9.308197 2.826725 36 H 4.061825 5.508578 6.980816 11.058171 2.766535 37 H 3.260289 6.386795 7.984137 10.143981 3.501834 38 H 3.774993 1.925954 4.058724 9.687463 1.934129 39 H 5.269811 3.571322 4.975141 11.512410 2.705360 40 H 7.581442 6.068687 5.778677 15.052824 4.731482 41 H 7.577023 5.328195 5.871606 13.982724 4.713250 42 H 6.389098 3.228093 2.150899 12.839189 4.010023 43 H 3.357817 7.328764 8.678642 7.750396 5.835050 44 H 7.087633 2.103157 2.149015 11.834676 4.960985 45 H 4.105945 8.283224 9.911510 5.634557 7.129675 46 H 2.443903 5.723398 7.881305 5.656883 4.807903 47 H 5.843635 9.667195 11.442135 3.490778 8.910932 48 H 4.841596 7.608406 9.757174 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674546 4.435591 5.908064 4.278247 2.220476 19 C 4.441058 4.406571 2.451568 4.854419 5.825693 20 C 4.741194 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577171 6.193037 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550332 7.042414 5.329563 3.583102 25 C 5.643704 3.476756 4.235512 6.570783 6.145168 26 C 6.169791 6.694199 8.339653 6.602538 4.730935 27 C 5.215047 5.789311 7.050702 5.375156 4.117686 28 C 7.360035 7.817290 9.441138 7.677044 5.977578 29 C 6.577039 7.055069 8.319624 6.646141 5.503324 30 C 7.541239 7.980815 9.438549 7.701965 6.306682 31 C 8.915674 9.301368 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465816 4.141394 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177056 3.549553 1.090838 2.741129 36 H 2.172377 4.241195 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405894 2.741524 3.777045 3.746619 39 H 3.751846 3.874705 2.129061 3.629618 4.942295 40 H 5.153076 5.090500 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927148 6.401563 5.615642 43 H 4.949361 5.456334 7.194785 5.796493 3.499361 44 H 6.491720 4.459672 5.035291 7.286220 6.982979 45 H 6.358117 6.878706 8.610580 6.908403 4.862729 46 H 4.558417 5.182155 6.200702 4.615517 3.706003 47 H 8.301084 8.723986 10.427174 8.651763 6.875911 48 H 7.039284 7.482030 8.566477 6.976510 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310227 6.809756 4.518635 4.996297 22 C 6.656191 7.297197 1.373577 8.007742 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894752 4.354070 7.237855 5.569218 5.086679 26 C 9.127481 9.159549 2.511588 10.493199 10.524662 27 C 8.107864 7.575976 2.480669 9.411111 8.948724 28 C 10.321210 10.152109 3.780705 11.679788 11.530566 29 C 9.427928 8.743524 3.760706 10.714193 10.106069 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807378 11.189348 5.703208 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893014 4.128594 4.767419 4.172085 5.124042 35 H 4.569122 3.844842 4.088383 5.589677 4.998901 36 H 3.378501 2.996094 5.344815 4.159300 3.841982 37 H 4.550115 4.626078 4.298222 5.510571 5.572314 38 H 4.027171 2.917032 4.923155 5.084975 4.237061 39 H 3.350937 1.084173 6.612273 3.867352 2.150098 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681451 4.797789 7.083147 4.371910 5.362615 43 H 7.574299 8.336877 2.219293 8.914746 9.587476 44 H 5.783224 4.907156 7.943571 6.353979 5.546861 45 H 9.253749 9.553590 2.745246 10.621331 10.892342 46 H 7.341414 6.612909 2.665624 8.600304 7.974773 47 H 11.254612 11.183731 4.657330 12.621724 12.560740 48 H 9.765437 8.823600 4.628496 10.997381 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065775 8.848585 0.000000 24 C 7.792449 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630083 7.918544 0.000000 26 C 8.851344 3.032192 11.106272 1.402987 9.050873 27 C 7.930124 3.775242 9.758729 1.402679 7.698288 28 C 9.879625 4.415258 12.209355 2.425239 9.864242 29 C 9.060571 4.958141 10.992463 2.425382 8.634733 30 C 9.979903 5.222076 12.164125 2.803843 9.679826 31 C 11.201517 6.627850 13.434241 4.233172 10.750019 32 H 4.947333 4.214903 4.833762 5.688160 6.037777 33 H 3.205686 3.820979 6.133926 4.623977 3.869280 34 H 2.649134 4.593435 5.115244 6.025266 4.136432 35 H 6.397500 4.862031 5.743175 4.889229 6.516803 36 H 6.149961 5.780857 4.329907 6.392618 6.577044 37 H 7.006402 4.633983 5.940665 5.357951 7.590263 38 H 3.680802 5.665397 5.137789 5.606103 3.147281 39 H 4.697104 7.280222 3.374801 7.422254 4.300537 40 H 5.026392 8.506835 2.162106 9.978846 6.313526 41 H 5.784528 9.435141 2.144341 9.843350 5.558585 42 H 1.081201 6.936444 5.155698 8.182319 3.147903 43 H 7.607417 1.080565 9.819369 2.949653 8.467677 44 H 3.133651 8.481638 6.222720 8.482696 1.081334 45 H 9.022575 2.737008 11.352022 2.164310 9.449617 46 H 7.310044 4.035908 8.850453 2.145745 6.970518 47 H 10.742352 5.077364 13.201393 3.408886 10.787312 48 H 9.372560 5.899550 11.143892 3.409092 8.716788 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425825 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810161 6.137403 8.076999 7.516405 8.392070 33 H 5.716587 4.913685 6.811550 6.150936 7.004311 34 H 7.061188 6.471617 8.276075 7.777693 8.598580 35 H 6.222074 4.681307 7.161951 5.866646 7.015296 36 H 7.683704 6.360613 8.741688 7.599543 8.710864 37 H 6.510982 5.556073 7.609434 6.806586 7.744242 38 H 6.936626 5.244678 7.785579 6.317999 7.521593 39 H 8.811548 7.019155 9.696229 8.094249 9.382622 40 H 11.148396 10.234072 12.384017 11.564583 12.581121 41 H 11.224394 9.493890 12.157796 10.573606 11.867262 42 H 9.172617 8.482739 10.281983 9.669687 10.513951 43 H 2.926499 4.321263 4.262383 5.322713 5.304160 44 H 9.613566 8.111414 10.314250 8.924633 10.002791 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263548 0.000000 34 H 9.958583 2.611846 1.780344 0.000000 35 H 8.257363 3.059554 4.242083 4.737529 0.000000 36 H 9.989862 2.501010 4.711166 4.534436 1.776647 37 H 9.054051 2.479002 4.849973 4.878903 1.774639 38 H 8.686702 4.034336 2.585392 3.458181 3.474123 39 H 10.530984 4.299394 4.528266 4.585515 3.528661 40 H 13.938371 4.494636 6.149185 4.652194 6.463428 41 H 13.012011 5.787590 6.604600 6.125180 5.557261 42 H 11.782200 4.908985 3.592254 2.550533 6.832420 43 H 6.639455 5.148673 4.663676 5.376066 5.918430 44 H 10.974796 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843824 5.922675 7.083052 6.687681 46 H 4.600573 5.566140 4.424551 5.963757 3.823652 47 H 2.673619 8.956557 7.701432 9.117100 8.181589 48 H 2.675608 8.044558 6.641015 8.301214 6.083903 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685591 2.431612 0.000000 40 H 4.968739 6.161686 6.061818 4.950633 0.000000 41 H 4.505103 6.273834 4.788150 2.502343 4.298725 42 H 6.416386 7.182852 4.510512 5.360226 4.660055 43 H 6.816811 5.595018 6.660498 8.341607 9.345367 44 H 7.260883 8.336728 3.672706 4.689560 7.132956 45 H 7.995308 6.722524 7.465057 9.317521 11.187411 46 H 5.528183 4.943606 4.332856 5.999811 9.475952 47 H 9.728094 8.523276 8.816499 10.754355 13.287970 48 H 7.844771 7.220360 6.403136 8.068163 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240046 0.000000 43 H 10.480481 7.601254 0.000000 44 H 5.831081 4.164493 9.289956 0.000000 45 H 11.663233 9.220796 2.266860 10.095153 0.000000 46 H 8.473813 7.927385 4.788897 7.359127 4.295808 47 H 13.209489 11.097300 4.713982 11.244189 2.455379 48 H 10.516998 10.071959 6.344098 8.886331 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706318877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000003 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2671 663. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1330 383. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000226 -0.000001207 -0.000000928 2 9 0.000000123 -0.000001115 -0.000000339 3 9 -0.000000106 0.000000402 -0.000000053 4 8 -0.000000136 0.000000603 0.000000149 5 7 -0.000000010 -0.000000579 0.000001378 6 7 0.000000260 0.000000045 -0.000000705 7 7 -0.000000136 0.000000133 0.000001694 8 7 -0.000000094 -0.000000396 0.000002247 9 7 -0.000000074 0.000001310 -0.000000075 10 6 0.000000019 0.000000018 0.000000150 11 6 0.000000084 -0.000000289 -0.000000746 12 6 0.000000015 -0.000000544 0.000000614 13 6 -0.000000076 0.000000100 -0.000000075 14 6 0.000000024 0.000000445 -0.000001255 15 6 0.000000019 -0.000000540 -0.000000577 16 6 0.000000045 -0.000000459 -0.000000103 17 6 -0.000000055 0.000000766 0.000000221 18 6 0.000000057 -0.000000451 -0.000000614 19 6 0.000000148 -0.000000355 -0.000000092 20 6 -0.000000161 0.000000889 0.000000131 21 6 0.000000028 -0.000001034 0.000001639 22 6 0.000000285 -0.000001231 -0.000000857 23 6 0.000000008 0.000000341 -0.000000050 24 6 0.000000008 -0.000000073 -0.000000577 25 6 -0.000000338 0.000000107 0.000002225 26 6 0.000000144 -0.000000461 -0.000000595 27 6 -0.000000061 0.000000634 -0.000000294 28 6 0.000000109 -0.000000118 -0.000000494 29 6 -0.000000135 0.000001005 -0.000000152 30 6 -0.000000032 0.000000628 -0.000000297 31 6 -0.000000281 0.000000944 -0.000000068 32 1 0.000000178 -0.000000624 -0.000000952 33 1 -0.000000006 -0.000000625 0.000000629 34 1 0.000000142 -0.000001120 0.000000370 35 1 -0.000000007 0.000000905 -0.000001097 36 1 0.000000042 0.000000657 -0.000001247 37 1 0.000000109 0.000000309 -0.000001775 38 1 -0.000000130 0.000000626 0.000000804 39 1 -0.000000172 0.000001197 0.000000273 40 1 0.000000121 -0.000000810 -0.000000289 41 1 -0.000000218 0.000001413 0.000000218 42 1 0.000000043 -0.000001377 0.000001522 43 1 0.000000266 -0.000001593 -0.000000945 44 1 -0.000000282 0.000000476 0.000002634 45 1 0.000000204 -0.000001014 -0.000000864 46 1 -0.000000075 0.000000907 -0.000000204 47 1 0.000000097 -0.000000377 -0.000000599 48 1 -0.000000217 0.000001533 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000042 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 42 DE= 1.55D-11 DEPred=-2.53D-11 R=-6.11D-01 Trust test=-6.11D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00125 0.00272 0.00299 0.00366 0.00511 Eigenvalues --- 0.00619 0.00972 0.01291 0.01401 0.01485 Eigenvalues --- 0.01797 0.01882 0.01960 0.02048 0.02062 Eigenvalues --- 0.02126 0.02130 0.02147 0.02162 0.02173 Eigenvalues --- 0.02180 0.02193 0.02202 0.02216 0.02232 Eigenvalues --- 0.02244 0.02260 0.02268 0.02278 0.02298 Eigenvalues --- 0.02467 0.02508 0.02577 0.02896 0.03898 Eigenvalues --- 0.04827 0.04887 0.05519 0.05608 0.05675 Eigenvalues --- 0.05702 0.05844 0.06174 0.06539 0.06695 Eigenvalues --- 0.06984 0.08184 0.08351 0.09330 0.12490 Eigenvalues --- 0.14525 0.15107 0.15262 0.15968 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16033 0.16093 0.16202 0.16871 0.17662 Eigenvalues --- 0.17797 0.18811 0.20059 0.21908 0.22045 Eigenvalues --- 0.22662 0.22735 0.23267 0.23958 0.24084 Eigenvalues --- 0.24197 0.24614 0.24771 0.24931 0.25017 Eigenvalues --- 0.25062 0.25678 0.25827 0.26338 0.27100 Eigenvalues --- 0.27419 0.28374 0.29342 0.30372 0.30991 Eigenvalues --- 0.32439 0.33088 0.33640 0.34440 0.34486 Eigenvalues --- 0.34516 0.34594 0.34815 0.34923 0.35169 Eigenvalues --- 0.35395 0.35416 0.35429 0.35484 0.35523 Eigenvalues --- 0.35584 0.35634 0.35712 0.36013 0.36094 Eigenvalues --- 0.36240 0.41283 0.41660 0.42366 0.42801 Eigenvalues --- 0.43141 0.44344 0.44766 0.45502 0.46213 Eigenvalues --- 0.46621 0.46983 0.47478 0.47531 0.47667 Eigenvalues --- 0.48337 0.48579 0.49522 0.50492 0.52177 Eigenvalues --- 0.53091 0.54037 0.55473 0.56564 0.61120 Eigenvalues --- 0.63210 0.67577 1.26160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.03900646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48228 0.51772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 0.00000 1.87316 A21 1.94741 -0.00000 -0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 0.00000 1.87762 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 -0.00000 0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 -0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 0.00000 2.10954 A38 2.19181 -0.00000 -0.00000 0.00000 -0.00000 2.19180 A39 2.08297 0.00000 -0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 -0.00000 0.00000 0.00000 2.09351 A54 1.92850 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 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.165818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730751 2.573138 2 9 0 -3.567916 -1.090225 1.752935 3 9 0 -7.014349 -1.105427 -1.411750 4 8 0 -0.869917 0.259109 -1.274030 5 7 0 -2.106302 2.040718 0.703471 6 7 0 1.543500 -1.027871 0.242237 7 7 0 -1.797454 2.734069 -0.414101 8 7 0 -3.462424 3.760860 0.708579 9 7 0 8.630850 0.988220 -1.660691 10 6 0 -1.555182 -0.221020 -0.146506 11 6 0 -0.890260 -1.574982 0.260694 12 6 0 -1.417047 0.802584 1.005370 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529813 -0.933108 15 6 0 0.472515 -1.397060 0.874960 16 6 0 -3.968321 -0.881650 0.476793 17 6 0 -3.517374 -0.273639 -1.770356 18 6 0 2.644711 -0.978641 1.067319 19 6 0 -5.305812 -1.104430 0.193783 20 6 0 -4.851176 -0.484639 -2.105995 21 6 0 -3.101082 2.664949 1.355255 22 6 0 2.396622 -1.327561 2.372470 23 6 0 -5.725536 -0.896830 -1.112141 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640834 3.753586 -0.366405 26 6 0 5.121917 -0.609026 1.254141 27 6 0 3.997742 -0.117052 -0.824953 28 6 0 6.328522 -0.209972 0.703441 29 6 0 5.199906 0.283688 -1.386333 30 6 0 6.375429 0.240851 -0.624065 31 6 0 7.618759 0.652846 -1.196233 32 1 0 -1.537152 -2.017063 1.025094 33 1 0 -0.355835 1.022709 1.147667 34 1 0 -1.831615 0.413293 1.935263 35 1 0 -0.144043 -2.117027 -1.697060 36 1 0 -1.793263 -2.690978 -1.369754 37 1 0 -0.407326 -3.496460 -0.612076 38 1 0 -1.048424 1.217783 -1.335581 39 1 0 -2.809546 0.040304 -2.529204 40 1 0 -5.992641 -1.428029 0.966605 41 1 0 -5.212719 -0.335089 -3.117051 42 1 0 -3.517937 2.295167 2.281801 43 1 0 3.079461 -1.364565 3.209120 44 1 0 -2.653850 4.514876 -1.134227 45 1 0 5.107770 -0.963884 2.279543 46 1 0 3.082822 -0.086426 -1.406053 47 1 0 7.238782 -0.247495 1.292389 48 1 0 5.236059 0.631765 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083350 3.611162 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790618 7 N 5.942572 4.738756 6.553857 2.779430 1.350959 8 N 7.164032 4.963349 6.386917 4.786866 2.190430 9 N 9.355744 12.836770 15.786627 9.536545 11.044611 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138291 2.419280 2.917428 14 C 3.915045 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965357 3.804919 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146335 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191806 6.585952 25 C 7.083214 5.367829 6.620453 4.021356 2.089085 26 C 4.708440 8.717428 12.435528 6.561051 7.718260 27 C 4.974109 8.051817 11.071918 4.902782 6.652172 28 C 6.082935 9.990784 13.539131 7.479836 8.729940 29 C 6.292519 9.413679 12.293019 6.070912 7.799687 30 C 6.769715 10.309802 13.480322 7.274464 8.771638 31 C 8.195134 11.699470 14.739940 8.498159 10.005592 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289656 3.892083 7.444152 2.590749 2.073110 34 H 3.410941 2.304029 6.353719 3.353833 2.059436 35 H 4.378510 4.967866 6.950240 2.520291 5.186506 36 H 4.785718 3.932301 5.456691 3.092692 5.175442 37 H 3.819357 4.623048 7.071724 3.841415 5.939488 38 H 5.213691 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869575 3.426817 6.118110 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191328 6.690767 44 H 8.018338 6.370901 7.118903 4.616657 3.130240 45 H 4.440945 8.692573 12.672468 7.060902 7.972106 46 H 4.900066 7.430958 10.148461 3.970009 5.991814 47 H 6.784564 10.849286 14.532727 8.520220 9.639156 48 H 7.115454 9.891030 12.413435 6.222514 8.099967 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610275 10.646666 12.631241 0.000000 10 C 3.225517 2.977055 4.497122 10.368716 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563393 2.426982 3.608746 10.397239 1.547147 13 C 4.669054 3.428181 4.405818 11.816215 1.535060 14 C 3.024787 5.381841 7.023776 10.095921 2.552081 15 C 1.297555 4.886785 6.489650 8.870035 2.556955 16 C 5.518746 4.310428 4.675741 12.915276 2.578405 17 C 5.498349 3.720735 4.735538 12.214077 2.547520 18 C 1.376899 5.975922 7.738776 6.866181 4.436943 19 C 6.849911 5.235664 5.228206 14.214388 3.868260 20 C 6.833826 4.748453 5.279651 13.569548 3.843523 21 C 6.037207 2.198828 1.322792 12.228883 3.601931 22 C 2.314201 6.469319 7.936560 7.777843 4.815229 23 C 7.395295 5.394490 5.489150 14.490001 4.333707 24 C 2.452437 6.680758 8.575513 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677898 4.126075 26 C 3.742253 7.863651 9.648029 4.833224 6.833449 27 C 2.826975 6.471629 8.546578 4.835884 5.595182 28 C 4.876280 8.714801 10.565517 3.510769 7.929396 29 C 4.212094 7.477476 9.566366 3.513262 6.886445 30 C 5.070274 8.547294 10.533269 2.592311 7.958391 31 C 6.465507 9.675137 11.665362 1.162981 9.275062 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938052 2.728761 4.164273 9.415337 2.158745 34 H 4.041619 3.302527 3.920523 11.078113 2.193748 35 H 2.791940 5.283265 7.165773 9.308202 2.826725 36 H 4.061825 5.508578 6.980815 11.058177 2.766534 37 H 3.260292 6.386795 7.984137 10.143992 3.501833 38 H 3.774988 1.925953 4.058722 9.687453 1.934130 39 H 5.269809 3.571325 4.975140 11.512407 2.705360 40 H 7.581441 6.068691 5.778680 15.052821 4.731482 41 H 7.577021 5.328199 5.871607 13.982723 4.713250 42 H 6.389096 3.228093 2.150899 12.839174 4.010022 43 H 3.357817 7.328767 8.678649 7.750392 5.835052 44 H 7.087626 2.103157 2.149015 11.834649 4.960986 45 H 4.105939 8.283278 9.911578 5.634558 7.129691 46 H 2.443909 5.723308 7.881214 5.656883 4.807875 47 H 5.843633 9.667232 11.442183 3.490778 8.910944 48 H 4.841600 7.608327 9.757088 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550330 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145167 26 C 6.169788 6.694220 8.339659 6.602522 4.730933 27 C 5.215050 5.789279 7.050692 5.375177 4.117687 28 C 7.360033 7.817306 9.441143 7.677032 5.977576 29 C 6.577042 7.055038 8.319614 6.646161 5.503326 30 C 7.541239 7.980807 9.438546 7.701968 6.306682 31 C 8.915675 9.301358 10.737033 9.008115 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401563 5.615643 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358109 6.878747 8.610591 6.908372 4.862724 46 H 4.558423 5.182096 6.200682 4.615558 3.706007 47 H 8.301080 8.724014 10.427184 8.651743 6.875909 48 H 7.039289 7.481983 8.566461 6.976542 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809757 4.518635 4.996296 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264697 9.168528 25 C 4.894755 4.354073 7.237853 5.569222 5.086682 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107854 7.575967 2.480669 9.411103 8.948717 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427918 8.743516 3.760706 10.714185 10.106063 30 C 10.462555 9.972274 4.273898 11.786860 11.347208 31 C 11.807375 11.189346 5.703207 13.117344 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172084 5.124041 35 H 4.569124 3.844843 4.088381 5.589678 4.998902 36 H 3.378503 2.996093 5.344813 4.159301 3.841981 37 H 4.550115 4.626077 4.298221 5.510571 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797786 7.083150 4.371908 5.362612 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783227 4.907160 7.943568 6.353984 5.546866 45 H 9.253761 9.553598 2.745244 10.621340 10.892347 46 H 7.341397 6.612893 2.665625 8.600290 7.974761 47 H 11.254621 11.183738 4.657330 12.621732 12.560746 48 H 9.765423 8.823587 4.628496 10.997369 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792446 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630087 7.918538 0.000000 26 C 8.851376 3.032192 11.106276 1.402987 9.050904 27 C 7.930078 3.775239 9.758722 1.402679 7.698233 28 C 9.879649 4.415258 12.209358 2.425239 9.864264 29 C 9.060525 4.958138 10.992456 2.425382 8.634678 30 C 9.979891 5.222074 12.164123 2.803842 9.679809 31 C 11.201502 6.627848 13.434239 4.233171 10.749998 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820985 6.133926 4.623974 3.869280 34 H 2.649134 4.593441 5.115244 6.025264 4.136432 35 H 6.397499 4.862027 5.743176 4.889228 6.516802 36 H 6.149961 5.780855 4.329908 6.392618 6.577043 37 H 7.006402 4.633979 5.940665 5.357953 7.590262 38 H 3.680800 5.665400 5.137790 5.606099 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026393 8.506837 2.162106 9.978845 6.313530 41 H 5.784527 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936453 5.155695 8.182317 3.147903 43 H 7.607425 1.080565 9.819371 2.949652 8.467681 44 H 3.133651 8.481643 6.222725 8.482689 1.081334 45 H 9.022638 2.737010 11.352028 2.164310 9.449679 46 H 7.309963 4.035905 8.850441 2.145746 6.970423 47 H 10.742396 5.077365 13.201399 3.408886 10.787356 48 H 9.372487 5.899547 11.143881 3.409092 8.716700 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392071 33 H 5.716613 4.913645 6.811568 6.150900 7.004302 34 H 7.061209 6.471588 8.276090 7.777666 8.598574 35 H 6.222057 4.681330 7.161938 5.866666 7.015299 36 H 7.683688 6.360632 8.741677 7.599561 8.710867 37 H 6.510957 5.556107 7.609417 6.806618 7.744249 38 H 6.936642 5.244646 7.785591 6.317970 7.521585 39 H 8.811552 7.019145 9.696232 8.094240 9.382619 40 H 11.148401 10.234065 12.384021 11.564575 12.581119 41 H 11.224396 9.493885 12.157798 10.573601 11.867260 42 H 9.172650 8.482697 10.282008 9.669646 10.513941 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613596 8.111355 10.314273 8.924573 10.002771 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320145 3.263548 0.000000 34 H 9.958575 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242083 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054060 2.479002 4.849972 4.878904 1.774639 38 H 8.686693 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299393 4.528266 4.585514 3.528661 40 H 13.938368 4.494637 6.149186 4.652194 6.463430 41 H 13.012009 5.787590 6.604601 6.125179 5.557262 42 H 11.782187 4.908986 3.592256 2.550534 6.832419 43 H 6.639451 5.148674 4.663681 5.376072 5.918427 44 H 10.974772 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843816 5.922726 7.083093 6.687649 46 H 4.600573 5.566147 4.424480 5.963707 3.823700 47 H 2.673619 8.956553 7.701465 9.117128 8.181568 48 H 2.675608 8.044564 6.640961 8.301172 6.083938 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360224 4.660053 43 H 6.816810 5.595015 6.660500 8.341608 9.345370 44 H 7.260883 8.336727 3.672705 4.689563 7.132962 45 H 7.995278 6.722476 7.465086 9.317529 11.187420 46 H 5.528219 4.943669 4.332796 5.999794 9.475939 47 H 9.728075 8.523246 8.816521 10.754362 13.287977 48 H 7.844801 7.220410 6.403089 8.068149 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831086 4.164493 9.289959 0.000000 45 H 11.663237 9.220859 2.266870 10.095216 0.000000 46 H 8.473804 7.927312 4.788891 7.359027 4.295808 47 H 13.209493 11.097345 4.713985 11.244234 2.455381 48 H 10.516990 10.071892 6.344091 8.886234 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707556645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3165 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000272 -0.000001413 -0.000000920 2 9 0.000000182 -0.000001111 -0.000000273 3 9 -0.000000050 0.000000419 -0.000000044 4 8 -0.000000101 0.000000622 0.000000269 5 7 -0.000000130 -0.000000422 0.000001360 6 7 -0.000000012 -0.000000112 -0.000000616 7 7 -0.000000134 0.000000118 0.000001501 8 7 -0.000000170 -0.000000687 0.000002370 9 7 -0.000000206 0.000001261 -0.000000016 10 6 -0.000000022 -0.000000010 0.000000013 11 6 0.000000096 -0.000000198 -0.000000736 12 6 0.000000041 -0.000000659 0.000000567 13 6 0.000000001 0.000000112 0.000000024 14 6 0.000000055 0.000000466 -0.000001246 15 6 0.000000187 -0.000000378 -0.000000759 16 6 0.000000091 -0.000000444 -0.000000146 17 6 -0.000000125 0.000000775 0.000000148 18 6 0.000000091 -0.000000475 -0.000000720 19 6 0.000000036 -0.000000363 -0.000000176 20 6 -0.000000115 0.000000892 0.000000138 21 6 -0.000000075 -0.000000794 0.000001716 22 6 0.000000208 -0.000001126 -0.000000749 23 6 -0.000000047 0.000000315 -0.000000022 24 6 0.000000120 -0.000000097 -0.000000488 25 6 -0.000000119 0.000000078 0.000002274 26 6 0.000000114 -0.000000426 -0.000000622 27 6 -0.000000085 0.000000602 -0.000000312 28 6 0.000000030 -0.000000083 -0.000000488 29 6 -0.000000089 0.000000972 -0.000000197 30 6 -0.000000062 0.000000618 -0.000000266 31 6 -0.000000049 0.000001015 -0.000000174 32 1 0.000000158 -0.000000630 -0.000000913 33 1 0.000000046 -0.000000628 0.000000622 34 1 0.000000110 -0.000001125 0.000000404 35 1 -0.000000035 0.000000882 -0.000001059 36 1 0.000000028 0.000000641 -0.000001256 37 1 0.000000115 0.000000302 -0.000001789 38 1 -0.000000153 0.000000677 0.000000771 39 1 -0.000000190 0.000001209 0.000000275 40 1 0.000000134 -0.000000806 -0.000000286 41 1 -0.000000207 0.000001413 0.000000241 42 1 0.000000077 -0.000001383 0.000001484 43 1 0.000000291 -0.000001573 -0.000000889 44 1 -0.000000293 0.000000484 0.000002630 45 1 0.000000199 -0.000000972 -0.000000838 46 1 -0.000000111 0.000000874 -0.000000224 47 1 0.000000104 -0.000000349 -0.000000589 48 1 -0.000000203 0.000001514 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000721 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 0.000000025 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 43 DE= -5.00D-11 DEPred=-2.17D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00110 0.00239 0.00296 0.00352 0.00523 Eigenvalues --- 0.00629 0.00974 0.01291 0.01403 0.01486 Eigenvalues --- 0.01797 0.01893 0.01977 0.02049 0.02062 Eigenvalues --- 0.02126 0.02132 0.02154 0.02166 0.02173 Eigenvalues --- 0.02181 0.02199 0.02202 0.02219 0.02232 Eigenvalues --- 0.02244 0.02258 0.02262 0.02270 0.02297 Eigenvalues --- 0.02467 0.02507 0.02576 0.02896 0.03905 Eigenvalues --- 0.04860 0.04895 0.05522 0.05610 0.05675 Eigenvalues --- 0.05701 0.05840 0.06173 0.06546 0.06710 Eigenvalues --- 0.06978 0.08211 0.08358 0.09334 0.12547 Eigenvalues --- 0.14613 0.15232 0.15352 0.15971 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16034 0.16095 0.16206 0.16867 0.17708 Eigenvalues --- 0.17827 0.18821 0.19903 0.21958 0.22052 Eigenvalues --- 0.22687 0.22776 0.23297 0.24007 0.24098 Eigenvalues --- 0.24278 0.24613 0.24758 0.24932 0.25017 Eigenvalues --- 0.25072 0.25674 0.25833 0.26373 0.27126 Eigenvalues --- 0.27409 0.28384 0.29331 0.30393 0.30994 Eigenvalues --- 0.32454 0.33104 0.33618 0.34440 0.34489 Eigenvalues --- 0.34518 0.34613 0.34812 0.34966 0.35191 Eigenvalues --- 0.35397 0.35416 0.35436 0.35485 0.35524 Eigenvalues --- 0.35590 0.35639 0.35722 0.36021 0.36084 Eigenvalues --- 0.36226 0.41329 0.41674 0.42415 0.42817 Eigenvalues --- 0.43172 0.44366 0.44823 0.45520 0.46248 Eigenvalues --- 0.46619 0.46995 0.47464 0.47537 0.47680 Eigenvalues --- 0.48351 0.48621 0.49529 0.50509 0.52287 Eigenvalues --- 0.53094 0.54084 0.55550 0.56602 0.61116 Eigenvalues --- 0.63263 0.67658 1.26302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.47860521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62429 0.37571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 -0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 -0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 -0.00000 2.64881 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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=-6.918461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730746 2.573137 2 9 0 -3.567917 -1.090230 1.752932 3 9 0 -7.014347 -1.105428 -1.411757 4 8 0 -0.869917 0.259117 -1.274026 5 7 0 -2.106307 2.040717 0.703479 6 7 0 1.543502 -1.027869 0.242235 7 7 0 -1.797460 2.734073 -0.414090 8 7 0 -3.462435 3.760855 0.708591 9 7 0 8.630856 0.988202 -1.660698 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890259 -1.574979 0.260692 12 6 0 -1.417050 0.802584 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529806 -0.933113 15 6 0 0.472516 -1.397057 0.874958 16 6 0 -3.968320 -0.881653 0.476790 17 6 0 -3.517373 -0.273634 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104433 0.193777 20 6 0 -4.851174 -0.484634 -2.105997 21 6 0 -3.101090 2.664943 1.355264 22 6 0 2.396621 -1.327555 2.372470 23 6 0 -5.725534 -0.896830 -1.112146 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640843 3.753588 -0.366391 26 6 0 5.121915 -0.609004 1.254147 27 6 0 3.997749 -0.117078 -0.824963 28 6 0 6.328521 -0.209954 0.703446 29 6 0 5.199914 0.283658 -1.386345 30 6 0 6.375433 0.240842 -0.624069 31 6 0 7.618764 0.652832 -1.196238 32 1 0 -1.537150 -2.017062 1.025091 33 1 0 -0.355838 1.022711 1.147673 34 1 0 -1.831617 0.413289 1.935267 35 1 0 -0.144041 -2.117018 -1.697064 36 1 0 -1.793260 -2.690972 -1.369759 37 1 0 -0.407321 -3.496454 -0.612083 38 1 0 -1.048426 1.217791 -1.335574 39 1 0 -2.809545 0.040313 -2.529203 40 1 0 -5.992640 -1.428036 0.966598 41 1 0 -5.212716 -0.335082 -3.117053 42 1 0 -3.517945 2.295158 2.281809 43 1 0 3.079460 -1.364560 3.209120 44 1 0 -2.653861 4.514880 -1.134211 45 1 0 5.107765 -0.963840 2.279557 46 1 0 3.082832 -0.086469 -1.406069 47 1 0 7.238777 -0.247460 1.292401 48 1 0 5.236071 0.631714 -2.413286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611161 6.201718 2.934841 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790624 7 N 5.942568 4.738755 6.553855 2.779431 1.350959 8 N 7.164027 4.963346 6.386914 4.786867 2.190430 9 N 9.355744 12.836775 15.786628 9.536549 11.044627 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472568 17 C 6.256462 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515373 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965352 3.804917 6.098006 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191808 6.585960 25 C 7.083209 5.367827 6.620450 4.021356 2.089085 26 C 4.708441 8.717428 12.435527 6.561048 7.718255 27 C 4.974110 8.051823 11.071920 4.902790 6.652196 28 C 6.082935 9.990785 13.539131 7.479835 8.729940 29 C 6.292520 9.413686 12.293022 6.070920 7.799711 30 C 6.769716 10.309806 13.480323 7.274467 8.771651 31 C 8.195134 11.699474 14.739941 8.498163 10.005607 32 H 2.771163 2.347932 6.063743 3.303351 4.110103 33 H 3.289651 3.892083 7.444151 2.590748 2.073110 34 H 3.410937 2.304030 6.353720 3.353833 2.059436 35 H 4.378513 4.967865 6.950238 2.520292 5.186507 36 H 4.785720 3.932299 5.456689 3.092694 5.175442 37 H 3.819361 4.623048 7.071723 3.841416 5.939488 38 H 5.213687 4.605830 6.402762 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869570 3.426815 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690765 44 H 8.018333 6.370899 7.118900 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060896 7.972090 46 H 4.900067 7.430968 10.148464 3.970024 5.991851 47 H 6.784564 10.849285 14.532726 8.520216 9.639149 48 H 7.115454 9.891039 12.413438 6.222526 8.100002 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646684 12.631264 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428180 4.405816 11.816218 1.535060 14 C 3.024785 5.381842 7.023775 10.095916 2.552082 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310426 4.675738 12.915280 2.578404 17 C 5.498350 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975925 7.738780 6.866181 4.436944 19 C 6.849912 5.235663 5.228202 14.214391 3.868260 20 C 6.833826 4.748452 5.279648 13.569550 3.843523 21 C 6.037212 2.198828 1.322792 12.228902 3.601930 22 C 2.314201 6.469317 7.936558 7.777844 4.815227 23 C 7.395296 5.394489 5.489147 14.490003 4.333707 24 C 2.452437 6.680765 8.575522 5.396151 5.542292 25 C 6.382907 1.324001 1.353016 11.677919 4.126074 26 C 3.742253 7.863646 9.648024 4.833224 6.833447 27 C 2.826974 6.471656 8.546607 4.835885 5.595190 28 C 4.876280 8.714801 10.565518 3.510769 7.929396 29 C 4.212093 7.477504 9.566397 3.513262 6.886453 30 C 5.070274 8.547308 10.533286 2.592311 7.958395 31 C 6.465507 9.675154 11.665383 1.162981 9.275066 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938059 2.728761 4.164273 9.415350 2.158745 34 H 4.041624 3.302527 3.920523 11.078124 2.193748 35 H 2.791939 5.283266 7.165773 9.308197 2.826725 36 H 4.061824 5.508579 6.980814 11.058172 2.766534 37 H 3.260288 6.386795 7.984136 10.143982 3.501833 38 H 3.774991 1.925954 4.058723 9.687462 1.934129 39 H 5.269810 3.571325 4.975139 11.512409 2.705360 40 H 7.581442 6.068689 5.778676 15.052824 4.731482 41 H 7.577021 5.328198 5.871604 13.982723 4.713250 42 H 6.389101 3.228093 2.150899 12.839192 4.010022 43 H 3.357817 7.328765 8.678647 7.750394 5.835051 44 H 7.087632 2.103157 2.149015 11.834673 4.960985 45 H 4.105941 8.283261 9.911559 5.634558 7.129686 46 H 2.443907 5.723350 7.881257 5.656883 4.807888 47 H 5.843634 9.667225 11.442175 3.490778 8.910941 48 H 4.841598 7.608367 9.757133 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550336 7.042414 5.329561 3.583102 25 C 5.643704 3.476756 4.235513 6.570783 6.145168 26 C 6.169789 6.694216 8.339658 6.602527 4.730933 27 C 5.215049 5.789297 7.050697 5.375167 4.117687 28 C 7.360034 7.817305 9.441142 7.677035 5.977577 29 C 6.577041 7.055056 8.319619 6.646151 5.503325 30 C 7.541239 7.980817 9.438549 7.701964 6.306682 31 C 8.915675 9.301369 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116189 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927145 6.401561 5.615643 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035292 7.286220 6.982979 45 H 6.358112 6.878735 8.610588 6.908382 4.862726 46 H 4.558421 5.182124 6.200691 4.615540 3.706006 47 H 8.301081 8.724008 10.427181 8.651749 6.875909 48 H 7.039287 7.482008 8.566469 6.976528 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755282 4.310224 6.809761 4.518633 4.996295 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894753 4.354071 7.237857 5.569220 5.086680 26 C 9.127486 9.159553 2.511587 10.493204 10.524664 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321216 10.152112 3.780704 11.679792 11.530568 29 C 9.427924 8.743520 3.760706 10.714190 10.106065 30 C 10.462558 9.972275 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554714 32 H 2.738681 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893014 4.128594 4.767423 4.172085 5.124042 35 H 4.569122 3.844841 4.088381 5.589676 4.998900 36 H 3.378501 2.996092 5.344813 4.159299 3.841980 37 H 4.550115 4.626077 4.298220 5.510570 5.572312 38 H 4.027172 2.917033 4.923155 5.084975 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797785 7.083153 4.371906 5.362610 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783225 4.907158 7.943572 6.353981 5.546864 45 H 9.253758 9.553595 2.745245 10.621338 10.892345 46 H 7.341405 6.612900 2.665625 8.600297 7.974766 47 H 11.254619 11.183736 4.657330 12.621731 12.560744 48 H 9.765431 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792454 2.540160 9.803151 0.000000 25 C 2.088318 7.661294 5.630085 7.918547 0.000000 26 C 8.851371 3.032192 11.106275 1.402987 9.050899 27 C 7.930104 3.775240 9.758725 1.402679 7.698263 28 C 9.879649 4.415258 12.209358 2.425239 9.864264 29 C 9.060553 4.958139 10.992459 2.425382 8.634709 30 C 9.979906 5.222074 12.164125 2.803843 9.679825 31 C 11.201519 6.627849 13.434241 4.233171 10.750017 32 H 4.947332 4.214904 4.833762 5.688160 6.037778 33 H 3.205687 3.820983 6.133926 4.623981 3.869280 34 H 2.649134 4.593440 5.115245 6.025269 4.136432 35 H 6.397499 4.862029 5.743174 4.889227 6.516802 36 H 6.149959 5.780856 4.329906 6.392616 6.577043 37 H 7.006401 4.633980 5.940664 5.357949 7.590262 38 H 3.680801 5.665397 5.137790 5.606103 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300537 40 H 5.026391 8.506837 2.162106 9.978847 6.313527 41 H 5.784525 9.435141 2.144341 9.843349 5.558587 42 H 1.081200 6.936451 5.155693 8.182325 3.147903 43 H 7.607423 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222723 8.482697 1.081334 45 H 9.022621 2.737009 11.352026 2.164310 9.449661 46 H 7.310001 4.035906 8.850446 2.145746 6.970468 47 H 10.742388 5.077364 13.201398 3.408886 10.787348 48 H 9.372526 5.899548 11.143886 3.409092 8.716745 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716609 4.913668 6.811568 6.150921 7.004313 34 H 7.061205 6.471604 8.276090 7.777682 8.598582 35 H 6.222062 4.681319 7.161941 5.866656 7.015295 36 H 7.683693 6.360623 8.741679 7.599552 8.710864 37 H 6.510963 5.556090 7.609420 6.806601 7.744242 38 H 6.936638 5.244662 7.785589 6.317985 7.521592 39 H 8.811550 7.019149 9.696231 8.094244 9.382621 40 H 11.148401 10.234069 12.384021 11.564580 12.581121 41 H 11.224395 9.493886 12.157797 10.573603 11.867260 42 H 9.172645 8.482721 10.282008 9.669672 10.513956 43 H 2.926501 4.321260 4.262383 5.322710 5.304158 44 H 9.613591 8.111386 10.314273 8.924606 10.002789 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263548 0.000000 34 H 9.958585 2.611846 1.780344 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878903 1.774639 38 H 8.686701 4.034336 2.585391 3.458181 3.474123 39 H 10.530983 4.299394 4.528266 4.585515 3.528660 40 H 13.938371 4.494637 6.149186 4.652194 6.463427 41 H 13.012010 5.787590 6.604601 6.125180 5.557259 42 H 11.782204 4.908984 3.592256 2.550533 6.832418 43 H 6.639452 5.148673 4.663679 5.376070 5.918428 44 H 10.974793 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843819 5.922711 7.083081 6.687660 46 H 4.600573 5.566145 4.424515 5.963732 3.823679 47 H 2.673619 8.956554 7.701459 9.117123 8.181574 48 H 2.675608 8.044562 6.640990 8.301195 6.083922 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685589 2.431613 0.000000 40 H 4.968738 6.161685 6.061819 4.950633 0.000000 41 H 4.505101 6.273832 4.788152 2.502343 4.298725 42 H 6.416383 7.182851 4.510510 5.360223 4.660051 43 H 6.816811 5.595017 6.660497 8.341607 9.345370 44 H 7.260883 8.336728 3.672706 4.689562 7.132959 45 H 7.995288 6.722491 7.465076 9.317526 11.187418 46 H 5.528204 4.943641 4.332823 5.999801 9.475946 47 H 9.728080 8.523253 8.816516 10.754359 13.287976 48 H 7.844787 7.220386 6.403112 8.068155 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831083 4.164493 9.289957 0.000000 45 H 11.663236 9.220842 2.266866 10.095197 0.000000 46 H 8.473807 7.927347 4.788893 7.359073 4.295808 47 H 13.209491 11.097337 4.713984 11.244226 2.455380 48 H 10.516993 10.071928 6.344094 8.886283 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705922946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3350 3029. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2425 915. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000254 -0.000001333 -0.000000942 2 9 0.000000165 -0.000001107 -0.000000294 3 9 -0.000000062 0.000000418 -0.000000042 4 8 -0.000000119 0.000000646 0.000000227 5 7 -0.000000052 -0.000000509 0.000001284 6 7 0.000000135 -0.000000048 -0.000000626 7 7 -0.000000184 0.000000120 0.000001674 8 7 -0.000000156 -0.000000488 0.000002298 9 7 -0.000000167 0.000001282 -0.000000034 10 6 -0.000000005 0.000000002 0.000000080 11 6 0.000000073 -0.000000182 -0.000000737 12 6 0.000000011 -0.000000580 0.000000573 13 6 -0.000000032 0.000000108 -0.000000018 14 6 0.000000061 0.000000449 -0.000001259 15 6 0.000000098 -0.000000495 -0.000000680 16 6 0.000000061 -0.000000456 -0.000000116 17 6 -0.000000102 0.000000772 0.000000173 18 6 0.000000107 -0.000000456 -0.000000653 19 6 0.000000086 -0.000000356 -0.000000142 20 6 -0.000000145 0.000000885 0.000000138 21 6 0.000000037 -0.000000942 0.000001686 22 6 0.000000252 -0.000001164 -0.000000845 23 6 -0.000000027 0.000000324 -0.000000051 24 6 0.000000054 -0.000000087 -0.000000536 25 6 -0.000000189 0.000000061 0.000002209 26 6 0.000000046 -0.000000458 -0.000000638 27 6 -0.000000090 0.000000599 -0.000000244 28 6 0.000000048 -0.000000145 -0.000000363 29 6 -0.000000238 0.000000978 -0.000000225 30 6 -0.000000107 0.000000616 -0.000000271 31 6 0.000000058 0.000001044 -0.000000219 32 1 0.000000167 -0.000000634 -0.000000917 33 1 0.000000025 -0.000000639 0.000000625 34 1 0.000000123 -0.000001137 0.000000393 35 1 -0.000000026 0.000000892 -0.000001066 36 1 0.000000027 0.000000645 -0.000001253 37 1 0.000000115 0.000000301 -0.000001781 38 1 -0.000000139 0.000000646 0.000000775 39 1 -0.000000178 0.000001206 0.000000272 40 1 0.000000128 -0.000000804 -0.000000290 41 1 -0.000000211 0.000001411 0.000000237 42 1 0.000000038 -0.000001386 0.000001533 43 1 0.000000275 -0.000001574 -0.000000915 44 1 -0.000000297 0.000000481 0.000002641 45 1 0.000000214 -0.000000995 -0.000000848 46 1 -0.000000083 0.000000902 -0.000000209 47 1 0.000000141 -0.000000366 -0.000000598 48 1 -0.000000188 0.000001551 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000722 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 0.000000026 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 44 DE= 6.18D-11 DEPred=-6.92D-12 R=-8.94D+00 Trust test=-8.94D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00114 0.00284 0.00300 0.00368 0.00508 Eigenvalues --- 0.00608 0.00971 0.01288 0.01400 0.01486 Eigenvalues --- 0.01797 0.01883 0.01961 0.02048 0.02062 Eigenvalues --- 0.02126 0.02132 0.02151 0.02162 0.02173 Eigenvalues --- 0.02180 0.02194 0.02202 0.02216 0.02232 Eigenvalues --- 0.02244 0.02260 0.02267 0.02270 0.02299 Eigenvalues --- 0.02470 0.02507 0.02577 0.02895 0.03898 Eigenvalues --- 0.04834 0.04891 0.05520 0.05607 0.05674 Eigenvalues --- 0.05701 0.05848 0.06182 0.06540 0.06697 Eigenvalues --- 0.06977 0.08180 0.08352 0.09327 0.12480 Eigenvalues --- 0.14532 0.15102 0.15316 0.15968 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16035 0.16092 0.16205 0.16858 0.17701 Eigenvalues --- 0.17794 0.18816 0.20067 0.21992 0.22049 Eigenvalues --- 0.22699 0.22735 0.23261 0.23957 0.24098 Eigenvalues --- 0.24219 0.24616 0.24777 0.24932 0.25020 Eigenvalues --- 0.25071 0.25689 0.25826 0.26340 0.27125 Eigenvalues --- 0.27405 0.28382 0.29336 0.30394 0.30940 Eigenvalues --- 0.32430 0.33083 0.33677 0.34439 0.34484 Eigenvalues --- 0.34525 0.34581 0.34814 0.34909 0.35172 Eigenvalues --- 0.35397 0.35415 0.35438 0.35484 0.35526 Eigenvalues --- 0.35584 0.35633 0.35722 0.36017 0.36065 Eigenvalues --- 0.36254 0.41329 0.41712 0.42382 0.42792 Eigenvalues --- 0.43141 0.44362 0.44791 0.45507 0.46272 Eigenvalues --- 0.46618 0.46973 0.47471 0.47536 0.47662 Eigenvalues --- 0.48338 0.48583 0.49583 0.50496 0.52137 Eigenvalues --- 0.53094 0.54062 0.55462 0.56572 0.61076 Eigenvalues --- 0.63179 0.67581 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.00609138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14269457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 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0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 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2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 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0.01371 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.300212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730743 2.573142 2 9 0 -3.567917 -1.090219 1.752937 3 9 0 -7.014348 -1.105433 -1.411750 4 8 0 -0.869917 0.259106 -1.274030 5 7 0 -2.106302 2.040720 0.703466 6 7 0 1.543500 -1.027871 0.242239 7 7 0 -1.797453 2.734069 -0.414107 8 7 0 -3.462426 3.760860 0.708568 9 7 0 8.630849 0.988223 -1.660691 10 6 0 -1.555182 -0.221020 -0.146505 11 6 0 -0.890260 -1.574981 0.260698 12 6 0 -1.417047 0.802587 1.005368 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804280 -2.529814 -0.933102 15 6 0 0.472514 -1.397058 0.874964 16 6 0 -3.968321 -0.881649 0.476795 17 6 0 -3.517373 -0.273645 -1.770356 18 6 0 2.644711 -0.978640 1.067320 19 6 0 -5.305812 -1.104430 0.193784 20 6 0 -4.851175 -0.484646 -2.105995 21 6 0 -3.101084 2.664951 1.355247 22 6 0 2.396622 -1.327555 2.372473 23 6 0 -5.725535 -0.896835 -1.112140 24 6 0 3.938125 -0.566814 0.502326 25 6 0 -2.640834 3.753585 -0.366414 26 6 0 5.121923 -0.609055 1.254132 27 6 0 3.997736 -0.117025 -0.824943 28 6 0 6.328527 -0.210000 0.703432 29 6 0 5.199901 0.283717 -1.386324 30 6 0 6.375429 0.240853 -0.624065 31 6 0 7.618758 0.652848 -1.196232 32 1 0 -1.537153 -2.017060 1.025099 33 1 0 -0.355835 1.022712 1.147664 34 1 0 -1.831614 0.413298 1.935263 35 1 0 -0.144043 -2.117030 -1.697054 36 1 0 -1.793262 -2.690981 -1.369747 37 1 0 -0.407325 -3.496461 -0.612067 38 1 0 -1.048423 1.217780 -1.335583 39 1 0 -2.809545 0.040297 -2.529205 40 1 0 -5.992641 -1.428027 0.966607 41 1 0 -5.212717 -0.335099 -3.117051 42 1 0 -3.517939 2.295171 2.281794 43 1 0 3.079461 -1.364554 3.209123 44 1 0 -2.653850 4.514873 -1.134238 45 1 0 5.107780 -0.963938 2.279525 46 1 0 3.082813 -0.086378 -1.406036 47 1 0 7.238791 -0.247545 1.292372 48 1 0 5.236049 0.631816 -2.413250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083349 3.611162 6.201720 2.934840 0.000000 6 N 2.562674 5.330354 8.716562 3.127293 4.790619 7 N 5.942571 4.738755 6.553859 2.779430 1.350959 8 N 7.164031 4.963346 6.386917 4.786865 2.190430 9 N 9.355743 12.836770 15.786626 9.536544 11.044609 10 C 3.867718 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365690 2.391586 3.840325 12 C 3.680111 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113992 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226468 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251341 9.972928 4.400744 5.641014 19 C 6.530438 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669569 21 C 5.965356 3.804917 6.098008 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146334 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627492 11.131507 5.191806 6.585953 25 C 7.083213 5.367828 6.620454 4.021355 2.089085 26 C 4.708440 8.717433 12.435529 6.561055 7.718275 27 C 4.974109 8.051812 11.071914 4.902775 6.652156 28 C 6.082934 9.990788 13.539132 7.479840 8.729953 29 C 6.292519 9.413675 12.293016 6.070906 7.799671 30 C 6.769715 10.309801 13.480321 7.274463 8.771637 31 C 8.195133 11.699469 14.739939 8.498158 10.005590 32 H 2.771164 2.347932 6.063742 3.303352 4.110104 33 H 3.289655 3.892082 7.444152 2.590748 2.073110 34 H 3.410940 2.304030 6.353721 3.353833 2.059437 35 H 4.378511 4.967867 6.950239 2.520291 5.186506 36 H 4.785719 3.932302 5.456690 3.092692 5.175442 37 H 3.819357 4.623049 7.071723 3.841415 5.939488 38 H 5.213690 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866058 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754968 5.467238 42 H 5.869575 3.426814 6.118108 4.878674 2.132741 43 H 2.448619 6.810534 11.104260 6.191327 6.690765 44 H 8.018337 6.370900 7.118905 4.616656 3.130240 45 H 4.440944 8.692580 12.672470 7.060910 7.972133 46 H 4.900065 7.430949 10.148456 3.969994 5.991782 47 H 6.784565 10.849293 14.532729 8.520227 9.639176 48 H 7.115453 9.891023 12.413431 6.222504 8.099941 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610276 10.646663 12.631240 0.000000 10 C 3.225517 2.977055 4.497121 10.368716 0.000000 11 C 2.494565 4.454916 5.940356 10.045560 1.562417 12 C 3.563394 2.426982 3.608746 10.397237 1.547147 13 C 4.669054 3.428181 4.405816 11.816214 1.535060 14 C 3.024786 5.381841 7.023774 10.095922 2.552081 15 C 1.297555 4.886784 6.489650 8.870036 2.556955 16 C 5.518746 4.310428 4.675739 12.915276 2.578405 17 C 5.498348 3.720737 4.735537 12.214076 2.547520 18 C 1.376899 5.975923 7.738778 6.866181 4.436943 19 C 6.849911 5.235665 5.228204 14.214387 3.868260 20 C 6.833825 4.748455 5.279650 13.569547 3.843523 21 C 6.037208 2.198828 1.322792 12.228882 3.601930 22 C 2.314201 6.469318 7.936560 7.777842 4.815229 23 C 7.395295 5.394492 5.489149 14.490001 4.333707 24 C 2.452437 6.680758 8.575515 5.396151 5.542290 25 C 6.382902 1.324001 1.353016 11.677895 4.126074 26 C 3.742251 7.863666 9.648048 4.833224 6.833453 27 C 2.826976 6.471610 8.546559 4.835885 5.595176 28 C 4.876279 8.714814 10.565534 3.510769 7.929400 29 C 4.212095 7.477458 9.566347 3.513263 6.886440 30 C 5.070274 8.547292 10.533269 2.592311 7.958390 31 C 6.465507 9.675135 11.665361 1.162981 9.275061 32 H 3.328931 4.971146 6.098461 10.937708 2.144467 33 H 2.938054 2.728760 4.164273 9.415335 2.158745 34 H 4.041620 3.302527 3.920523 11.078112 2.193748 35 H 2.791939 5.283264 7.165772 9.308203 2.826725 36 H 4.061824 5.508579 6.980814 11.058178 2.766535 37 H 3.260290 6.386794 7.984136 10.143993 3.501833 38 H 3.774988 1.925953 4.058721 9.687451 1.934130 39 H 5.269808 3.571327 4.975140 11.512406 2.705360 40 H 7.581441 6.068692 5.778678 15.052821 4.731482 41 H 7.577020 5.328202 5.871607 13.982722 4.713250 42 H 6.389097 3.228093 2.150899 12.839173 4.010021 43 H 3.357817 7.328765 8.678648 7.750391 5.835052 44 H 7.087627 2.103157 2.149015 11.834646 4.960985 45 H 4.105936 8.283305 9.911612 5.634559 7.129699 46 H 2.443911 5.723271 7.881177 5.656883 4.807863 47 H 5.843632 9.667254 11.442211 3.490778 8.910950 48 H 4.841601 7.608297 9.757056 3.495431 7.210152 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488340 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435593 5.908064 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741193 4.809447 2.442182 4.683562 6.169301 21 C 4.905385 2.535113 3.622748 6.123515 5.431500 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092637 2.798781 5.188201 6.527988 24 C 4.938429 5.550331 7.042413 5.329562 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169786 6.694231 8.339662 6.602514 4.730932 27 C 5.215051 5.789266 7.050687 5.375185 4.117688 28 C 7.360032 7.817315 9.441146 7.677026 5.977576 29 C 6.577043 7.055027 8.319609 6.646168 5.503326 30 C 7.541239 7.980806 9.438546 7.701968 6.306682 31 C 8.915675 9.301357 10.737032 9.008116 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751844 3.874706 2.129061 3.629615 4.942293 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624068 5.718023 3.427586 5.387089 7.027503 42 H 5.095842 2.875903 3.927144 6.401561 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286219 6.982977 45 H 6.358106 6.878768 8.610597 6.908356 4.862722 46 H 4.558426 5.182071 6.200673 4.615575 3.706008 47 H 8.301079 8.724029 10.427188 8.651733 6.875908 48 H 7.039291 7.481965 8.566454 6.976555 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755283 4.310225 6.809759 4.518634 4.996296 22 C 6.656194 7.297199 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799711 1.470285 9.264696 9.168527 25 C 4.894754 4.354073 7.237854 5.569222 5.086683 26 C 9.127490 9.159556 2.511587 10.493207 10.524666 27 C 8.107850 7.575963 2.480669 9.411099 8.948713 28 C 10.321218 10.152115 3.780704 11.679794 11.530570 29 C 9.427914 8.743512 3.760705 10.714182 10.106059 30 C 10.462555 9.972273 4.273897 11.786859 11.347206 31 C 11.807375 11.189345 5.703207 13.117343 12.554712 32 H 2.738681 3.843871 4.309070 3.965700 4.809863 33 H 4.138443 4.493408 3.607650 5.471462 5.750348 34 H 2.893014 4.128594 4.767421 4.172086 5.124043 35 H 4.569123 3.844841 4.088380 5.589677 4.998901 36 H 3.378503 2.996092 5.344813 4.159301 3.841980 37 H 4.550116 4.626076 4.298219 5.510571 5.572311 38 H 4.027172 2.917034 4.923154 5.084976 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797784 7.083152 4.371905 5.362610 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783227 4.907161 7.943569 6.353984 5.546868 45 H 9.253767 9.553602 2.745244 10.621344 10.892350 46 H 7.341389 6.612885 2.665625 8.600284 7.974755 47 H 11.254626 11.183741 4.657330 12.621736 12.560748 48 H 9.765416 8.823581 4.628496 10.997364 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792447 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630088 7.918539 0.000000 26 C 8.851394 3.032193 11.106278 1.402987 9.050922 27 C 7.930061 3.775238 9.758719 1.402678 7.698213 28 C 9.879664 4.415258 12.209360 2.425239 9.864280 29 C 9.060509 4.958137 10.992453 2.425382 8.634658 30 C 9.979891 5.222073 12.164122 2.803842 9.679807 31 C 11.201501 6.627848 13.434238 4.233171 10.749996 32 H 4.947333 4.214904 4.833761 5.688161 6.037778 33 H 3.205687 3.820986 6.133927 4.623975 3.869279 34 H 2.649135 4.593441 5.115245 6.025265 4.136433 35 H 6.397498 4.862027 5.743175 4.889227 6.516801 36 H 6.149959 5.780854 4.329907 6.392617 6.577043 37 H 7.006401 4.633978 5.940664 5.357951 7.590262 38 H 3.680799 5.665399 5.137791 5.606099 3.147279 39 H 4.697102 7.280222 3.374801 7.422251 4.300539 40 H 5.026391 8.506837 2.162106 9.978845 6.313530 41 H 5.784527 9.435142 2.144341 9.843348 5.558590 42 H 1.081200 6.936454 5.155693 8.182319 3.147903 43 H 7.607424 1.080565 9.819371 2.949651 8.467679 44 H 3.133651 8.481642 6.222727 8.482689 1.081334 45 H 9.022670 2.737012 11.352031 2.164309 9.449711 46 H 7.309930 4.035903 8.850435 2.145746 6.970385 47 H 10.742421 5.077366 13.201402 3.408886 10.787382 48 H 9.372459 5.899545 11.143877 3.409092 8.716666 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137409 8.076995 7.516410 8.392071 33 H 5.716627 4.913630 6.811579 6.150886 7.004301 34 H 7.061219 6.471577 8.276099 7.777656 8.598572 35 H 6.222048 4.681339 7.161931 5.866674 7.015299 36 H 7.683680 6.360639 8.741671 7.599568 8.710867 37 H 6.510944 5.556120 7.609406 6.806628 7.744249 38 H 6.936650 5.244634 7.785598 6.317959 7.521584 39 H 8.811553 7.019141 9.696234 8.094236 9.382618 40 H 11.148404 10.234061 12.384023 11.564572 12.581118 41 H 11.224397 9.493881 12.157799 10.573598 11.867259 42 H 9.172667 8.482681 10.282023 9.669631 10.513941 43 H 2.926503 4.321255 4.262383 5.322705 5.304155 44 H 9.613615 8.111334 10.314288 8.924552 10.002769 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320143 3.263549 0.000000 34 H 9.958573 2.611847 1.780343 0.000000 35 H 8.257368 3.059554 4.242082 4.737530 0.000000 36 H 9.989867 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479002 4.849972 4.878904 1.774639 38 H 8.686691 4.034336 2.585391 3.458181 3.474122 39 H 10.530980 4.299392 4.528267 4.585515 3.528659 40 H 13.938368 4.494636 6.149186 4.652195 6.463429 41 H 13.012008 5.787588 6.604601 6.125181 5.557260 42 H 11.782187 4.908985 3.592256 2.550534 6.832417 43 H 6.639449 5.148675 4.663680 5.376071 5.918427 44 H 10.974769 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843813 5.922750 7.083112 6.687633 46 H 4.600574 5.566150 4.424450 5.963685 3.823720 47 H 2.673619 8.956551 7.701483 9.117141 8.181557 48 H 2.675608 8.044567 6.640939 8.301155 6.083953 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136408 4.685588 2.431615 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505100 6.273831 4.788153 2.502343 4.298725 42 H 6.416383 7.182851 4.510509 5.360222 4.660050 43 H 6.816810 5.595016 6.660498 8.341607 9.345370 44 H 7.260883 8.336727 3.672704 4.689564 7.132962 45 H 7.995264 6.722451 7.465101 9.317532 11.187424 46 H 5.528235 4.943694 4.332771 5.999786 9.475933 47 H 9.728065 8.523229 8.816533 10.754365 13.287981 48 H 7.844814 7.220429 6.403071 8.068143 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601264 0.000000 44 H 5.831088 4.164493 9.289957 0.000000 45 H 11.663238 9.220891 2.266875 10.095248 0.000000 46 H 8.473798 7.927281 4.788887 7.358987 4.295807 47 H 13.209495 11.097369 4.713986 11.244261 2.455382 48 H 10.516985 10.071867 6.344088 8.886198 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708662649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1659. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000207 -0.000001420 -0.000001022 2 9 0.000000165 -0.000001108 -0.000000268 3 9 -0.000000093 0.000000408 -0.000000054 4 8 -0.000000038 0.000000560 0.000000218 5 7 -0.000000155 -0.000000497 0.000001388 6 7 0.000000029 -0.000000064 -0.000000530 7 7 -0.000000109 0.000000176 0.000001543 8 7 -0.000000056 -0.000000619 0.000002257 9 7 -0.000000245 0.000001254 -0.000000004 10 6 0.000000012 -0.000000063 0.000000113 11 6 0.000000087 -0.000000122 -0.000000703 12 6 0.000000100 -0.000000659 0.000000518 13 6 -0.000000027 0.000000110 -0.000000108 14 6 0.000000052 0.000000408 -0.000001270 15 6 0.000000170 -0.000000412 -0.000000683 16 6 0.000000043 -0.000000464 -0.000000053 17 6 -0.000000110 0.000000790 0.000000158 18 6 0.000000065 -0.000000504 -0.000000727 19 6 0.000000021 -0.000000361 -0.000000193 20 6 -0.000000199 0.000000876 0.000000146 21 6 -0.000000012 -0.000000819 0.000001641 22 6 0.000000233 -0.000001108 -0.000000783 23 6 0.000000074 0.000000348 -0.000000016 24 6 0.000000084 -0.000000102 -0.000000520 25 6 -0.000000299 0.000000103 0.000002342 26 6 0.000000221 -0.000000390 -0.000000674 27 6 -0.000000037 0.000000643 -0.000000379 28 6 -0.000000028 -0.000000080 -0.000000546 29 6 -0.000000036 0.000000947 -0.000000099 30 6 -0.000000077 0.000000624 -0.000000292 31 6 -0.000000108 0.000000989 -0.000000142 32 1 0.000000209 -0.000000615 -0.000000909 33 1 0.000000043 -0.000000628 0.000000634 34 1 0.000000079 -0.000001137 0.000000408 35 1 -0.000000028 0.000000894 -0.000001071 36 1 0.000000020 0.000000639 -0.000001267 37 1 0.000000106 0.000000295 -0.000001797 38 1 -0.000000179 0.000000721 0.000000786 39 1 -0.000000175 0.000001214 0.000000273 40 1 0.000000146 -0.000000809 -0.000000276 41 1 -0.000000202 0.000001414 0.000000238 42 1 0.000000042 -0.000001365 0.000001520 43 1 0.000000319 -0.000001573 -0.000000872 44 1 -0.000000293 0.000000459 0.000002660 45 1 0.000000202 -0.000000981 -0.000000777 46 1 -0.000000091 0.000000873 -0.000000230 47 1 0.000000086 -0.000000354 -0.000000578 48 1 -0.000000217 0.000001509 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000033 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 45 DE= -1.23D-11 DEPred=-7.30D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00243 0.00294 0.00354 0.00524 Eigenvalues --- 0.00632 0.00974 0.01294 0.01404 0.01486 Eigenvalues --- 0.01797 0.01891 0.01973 0.02049 0.02062 Eigenvalues --- 0.02126 0.02132 0.02154 0.02165 0.02173 Eigenvalues --- 0.02181 0.02197 0.02202 0.02219 0.02232 Eigenvalues --- 0.02244 0.02260 0.02262 0.02269 0.02299 Eigenvalues --- 0.02467 0.02507 0.02578 0.02896 0.03905 Eigenvalues --- 0.04858 0.04896 0.05521 0.05610 0.05676 Eigenvalues --- 0.05699 0.05845 0.06175 0.06545 0.06712 Eigenvalues --- 0.06975 0.08201 0.08357 0.09333 0.12544 Eigenvalues --- 0.14608 0.15245 0.15286 0.15970 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16035 0.16090 0.16208 0.16868 0.17692 Eigenvalues --- 0.17827 0.18813 0.19955 0.21942 0.22049 Eigenvalues --- 0.22681 0.22749 0.23300 0.24020 0.24084 Eigenvalues --- 0.24282 0.24618 0.24771 0.24934 0.25023 Eigenvalues --- 0.25069 0.25684 0.25833 0.26383 0.27135 Eigenvalues --- 0.27408 0.28384 0.29328 0.30398 0.30978 Eigenvalues --- 0.32425 0.33100 0.33632 0.34440 0.34489 Eigenvalues --- 0.34521 0.34606 0.34809 0.34968 0.35189 Eigenvalues --- 0.35397 0.35417 0.35445 0.35487 0.35525 Eigenvalues --- 0.35586 0.35635 0.35717 0.36021 0.36094 Eigenvalues --- 0.36233 0.41310 0.41659 0.42401 0.42814 Eigenvalues --- 0.43137 0.44332 0.44828 0.45522 0.46254 Eigenvalues --- 0.46632 0.47047 0.47490 0.47535 0.47720 Eigenvalues --- 0.48347 0.48627 0.49534 0.50502 0.52254 Eigenvalues --- 0.53094 0.54089 0.55579 0.56594 0.61079 Eigenvalues --- 0.63276 0.67626 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.85303762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42241 0.57759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 -0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 0.00000 -0.00000 1.89177 A36 1.98153 0.00000 -0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 -0.00000 0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 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 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.635223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730751 2.573137 2 9 0 -3.567916 -1.090225 1.752935 3 9 0 -7.014349 -1.105427 -1.411750 4 8 0 -0.869917 0.259109 -1.274030 5 7 0 -2.106302 2.040718 0.703471 6 7 0 1.543500 -1.027871 0.242236 7 7 0 -1.797454 2.734069 -0.414101 8 7 0 -3.462424 3.760860 0.708580 9 7 0 8.630851 0.988219 -1.660691 10 6 0 -1.555182 -0.221020 -0.146506 11 6 0 -0.890260 -1.574982 0.260694 12 6 0 -1.417047 0.802584 1.005370 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529812 -0.933109 15 6 0 0.472515 -1.397060 0.874960 16 6 0 -3.968320 -0.881651 0.476793 17 6 0 -3.517375 -0.273639 -1.770356 18 6 0 2.644711 -0.978641 1.067318 19 6 0 -5.305812 -1.104430 0.193783 20 6 0 -4.851177 -0.484639 -2.105994 21 6 0 -3.101082 2.664949 1.355255 22 6 0 2.396621 -1.327560 2.372470 23 6 0 -5.725536 -0.896830 -1.112141 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640834 3.753586 -0.366404 26 6 0 5.121917 -0.609025 1.254141 27 6 0 3.997742 -0.117054 -0.824953 28 6 0 6.328522 -0.209971 0.703442 29 6 0 5.199907 0.283687 -1.386334 30 6 0 6.375430 0.240851 -0.624065 31 6 0 7.618760 0.652845 -1.196233 32 1 0 -1.537152 -2.017063 1.025094 33 1 0 -0.355835 1.022709 1.147666 34 1 0 -1.831614 0.413292 1.935263 35 1 0 -0.144043 -2.117027 -1.697060 36 1 0 -1.793263 -2.690978 -1.369755 37 1 0 -0.407326 -3.496460 -0.612076 38 1 0 -1.048424 1.217783 -1.335581 39 1 0 -2.809547 0.040304 -2.529204 40 1 0 -5.992640 -1.428029 0.966605 41 1 0 -5.212720 -0.335089 -3.117050 42 1 0 -3.517936 2.295167 2.281802 43 1 0 3.079461 -1.364563 3.209120 44 1 0 -2.653851 4.514876 -1.134226 45 1 0 5.107770 -0.963882 2.279543 46 1 0 3.082823 -0.086428 -1.406054 47 1 0 7.238782 -0.247493 1.292390 48 1 0 5.236060 0.631763 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083350 3.611162 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790619 7 N 5.942572 4.738756 6.553856 2.779430 1.350959 8 N 7.164031 4.963348 6.386917 4.786867 2.190430 9 N 9.355744 12.836771 15.786627 9.536546 11.044612 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965356 3.804919 6.098009 4.204676 1.343158 22 C 1.713465 6.001321 10.145740 5.146334 5.865763 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191807 6.585953 25 C 7.083214 5.367829 6.620452 4.021356 2.089085 26 C 4.708440 8.717428 12.435528 6.561051 7.718259 27 C 4.974109 8.051817 11.071918 4.902783 6.652173 28 C 6.082935 9.990784 13.539132 7.479837 8.729940 29 C 6.292520 9.413679 12.293020 6.070913 7.799688 30 C 6.769715 10.309802 13.480322 7.274465 8.771638 31 C 8.195134 11.699470 14.739940 8.498160 10.005593 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289656 3.892082 7.444151 2.590749 2.073110 34 H 3.410941 2.304029 6.353719 3.353833 2.059437 35 H 4.378510 4.967866 6.950241 2.520291 5.186506 36 H 4.785719 3.932301 5.456691 3.092692 5.175442 37 H 3.819357 4.623048 7.071724 3.841415 5.939488 38 H 5.213691 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869574 3.426817 6.118110 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191327 6.690766 44 H 8.018338 6.370901 7.118903 4.616657 3.130240 45 H 4.440945 8.692572 12.672468 7.060902 7.972105 46 H 4.900066 7.430958 10.148461 3.970010 5.991816 47 H 6.784564 10.849286 14.532727 8.520220 9.639156 48 H 7.115454 9.891030 12.413436 6.222515 8.099969 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610276 10.646667 12.631242 0.000000 10 C 3.225517 2.977055 4.497122 10.368717 0.000000 11 C 2.494566 4.454915 5.940357 10.045560 1.562417 12 C 3.563394 2.426982 3.608746 10.397239 1.547147 13 C 4.669054 3.428180 4.405818 11.816215 1.535060 14 C 3.024787 5.381841 7.023776 10.095921 2.552081 15 C 1.297555 4.886785 6.489650 8.870036 2.556955 16 C 5.518746 4.310427 4.675741 12.915277 2.578405 17 C 5.498349 3.720735 4.735538 12.214078 2.547520 18 C 1.376899 5.975922 7.738776 6.866181 4.436943 19 C 6.849912 5.235664 5.228206 14.214388 3.868260 20 C 6.833826 4.748453 5.279651 13.569549 3.843523 21 C 6.037207 2.198828 1.322792 12.228884 3.601931 22 C 2.314201 6.469318 7.936559 7.777843 4.815228 23 C 7.395295 5.394490 5.489150 14.490002 4.333707 24 C 2.452437 6.680758 8.575513 5.396151 5.542290 25 C 6.382902 1.324002 1.353016 11.677899 4.126075 26 C 3.742253 7.863651 9.648028 4.833224 6.833449 27 C 2.826975 6.471631 8.546579 4.835885 5.595183 28 C 4.876280 8.714801 10.565517 3.510769 7.929396 29 C 4.212094 7.477478 9.566367 3.513263 6.886446 30 C 5.070274 8.547295 10.533270 2.592311 7.958391 31 C 6.465507 9.675139 11.665363 1.162981 9.275062 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938053 2.728761 4.164272 9.415337 2.158745 34 H 4.041620 3.302527 3.920523 11.078114 2.193748 35 H 2.791940 5.283265 7.165773 9.308202 2.826725 36 H 4.061825 5.508577 6.980815 11.058177 2.766534 37 H 3.260292 6.386794 7.984137 10.143992 3.501833 38 H 3.774989 1.925953 4.058722 9.687454 1.934130 39 H 5.269810 3.571325 4.975141 11.512409 2.705360 40 H 7.581441 6.068690 5.778680 15.052822 4.731482 41 H 7.577022 5.328199 5.871607 13.982724 4.713250 42 H 6.389096 3.228093 2.150899 12.839174 4.010022 43 H 3.357817 7.328767 8.678648 7.750392 5.835052 44 H 7.087627 2.103157 2.149015 11.834651 4.960986 45 H 4.105939 8.283278 9.911576 5.634558 7.129691 46 H 2.443909 5.723310 7.881216 5.656883 4.807875 47 H 5.843633 9.667233 11.442182 3.490778 8.910944 48 H 4.841600 7.608330 9.757090 3.495431 7.210161 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550330 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169788 6.694220 8.339659 6.602523 4.730933 27 C 5.215050 5.789279 7.050692 5.375176 4.117687 28 C 7.360033 7.817305 9.441143 7.677033 5.977576 29 C 6.577042 7.055039 8.319614 6.646161 5.503326 30 C 7.541239 7.980808 9.438547 7.701968 6.306682 31 C 8.915675 9.301359 10.737033 9.008116 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456338 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358110 6.878747 8.610591 6.908372 4.862724 46 H 4.558423 5.182097 6.200683 4.615558 3.706007 47 H 8.301080 8.724013 10.427184 8.651744 6.875909 48 H 7.039289 7.481984 8.566461 6.976542 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310226 6.809757 4.518635 4.996296 22 C 6.656193 7.297199 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264697 9.168528 25 C 4.894754 4.354073 7.237853 5.569222 5.086682 26 C 9.127487 9.159554 2.511587 10.493204 10.524666 27 C 8.107855 7.575968 2.480669 9.411103 8.948718 28 C 10.321215 10.152114 3.780704 11.679792 11.530570 29 C 9.427918 8.743517 3.760706 10.714186 10.106063 30 C 10.462555 9.972274 4.273898 11.786860 11.347208 31 C 11.807376 11.189347 5.703207 13.117344 12.554714 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172084 5.124041 35 H 4.569124 3.844843 4.088381 5.589679 4.998903 36 H 3.378503 2.996092 5.344814 4.159302 3.841981 37 H 4.550115 4.626077 4.298221 5.510571 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797786 7.083149 4.371909 5.362612 43 H 7.574301 8.336878 2.219292 8.914748 9.587477 44 H 5.783227 4.907160 7.943569 6.353984 5.546866 45 H 9.253761 9.553598 2.745245 10.621339 10.892347 46 H 7.341397 6.612894 2.665625 8.600291 7.974762 47 H 11.254621 11.183738 4.657330 12.621732 12.560746 48 H 9.765423 8.823588 4.628496 10.997370 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065774 8.848586 0.000000 24 C 7.792446 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630087 7.918538 0.000000 26 C 8.851375 3.032192 11.106276 1.402987 9.050904 27 C 7.930079 3.775239 9.758723 1.402679 7.698235 28 C 9.879649 4.415258 12.209358 2.425239 9.864264 29 C 9.060526 4.958138 10.992457 2.425382 8.634679 30 C 9.979891 5.222074 12.164124 2.803842 9.679810 31 C 11.201502 6.627849 13.434240 4.233172 10.749999 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820985 6.133926 4.623974 3.869279 34 H 2.649134 4.593440 5.115244 6.025264 4.136432 35 H 6.397499 4.862027 5.743177 4.889228 6.516802 36 H 6.149961 5.780855 4.329908 6.392618 6.577043 37 H 7.006402 4.633979 5.940665 5.357953 7.590262 38 H 3.680800 5.665399 5.137791 5.606100 3.147280 39 H 4.697103 7.280223 3.374801 7.422253 4.300538 40 H 5.026393 8.506836 2.162106 9.978845 6.313530 41 H 5.784527 9.435142 2.144341 9.843350 5.558589 42 H 1.081201 6.936452 5.155695 8.182317 3.147902 43 H 7.607423 1.080565 9.819370 2.949652 8.467680 44 H 3.133651 8.481642 6.222725 8.482689 1.081334 45 H 9.022637 2.737010 11.352028 2.164310 9.449678 46 H 7.309964 4.035905 8.850442 2.145746 6.970426 47 H 10.742395 5.077365 13.201399 3.408886 10.787356 48 H 9.372489 5.899547 11.143882 3.409092 8.716702 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392071 33 H 5.716613 4.913646 6.811568 6.150900 7.004303 34 H 7.061208 6.471589 8.276090 7.777666 8.598574 35 H 6.222057 4.681329 7.161938 5.866666 7.015299 36 H 7.683689 6.360631 8.741677 7.599561 8.710867 37 H 6.510958 5.556107 7.609418 6.806617 7.744250 38 H 6.936642 5.244647 7.785591 6.317970 7.521586 39 H 8.811552 7.019146 9.696233 8.094241 9.382620 40 H 11.148401 10.234065 12.384021 11.564576 12.581119 41 H 11.224397 9.493885 12.157799 10.573602 11.867261 42 H 9.172649 8.482697 10.282007 9.669646 10.513941 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613596 8.111357 10.314273 8.924575 10.002773 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320145 3.263549 0.000000 34 H 9.958575 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242083 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479002 4.849973 4.878904 1.774639 38 H 8.686694 4.034336 2.585392 3.458180 3.474123 39 H 10.530982 4.299393 4.528267 4.585514 3.528661 40 H 13.938369 4.494637 6.149185 4.652193 6.463430 41 H 13.012010 5.787589 6.604601 6.125179 5.557262 42 H 11.782187 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663681 5.376071 5.918427 44 H 10.974773 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843816 5.922725 7.083092 6.687649 46 H 4.600573 5.566147 4.424482 5.963708 3.823699 47 H 2.673619 8.956553 7.701465 9.117127 8.181568 48 H 2.675608 8.044564 6.640962 8.301173 6.083938 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136408 4.685589 2.431614 0.000000 40 H 4.968741 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416386 7.182853 4.510510 5.360224 4.660054 43 H 6.816810 5.595016 6.660499 8.341608 9.345369 44 H 7.260883 8.336727 3.672705 4.689563 7.132961 45 H 7.995279 6.722477 7.465086 9.317529 11.187419 46 H 5.528219 4.943668 4.332797 5.999795 9.475940 47 H 9.728075 8.523246 8.816521 10.754362 13.287977 48 H 7.844801 7.220410 6.403090 8.068150 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601262 0.000000 44 H 5.831086 4.164493 9.289958 0.000000 45 H 11.663238 9.220858 2.266870 10.095216 0.000000 46 H 8.473805 7.927313 4.788891 7.359030 4.295808 47 H 13.209494 11.097344 4.713985 11.244234 2.455381 48 H 10.516991 10.071894 6.344091 8.886237 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707381995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000282 -0.000001328 -0.000000927 2 9 0.000000168 -0.000001110 -0.000000284 3 9 -0.000000066 0.000000414 -0.000000050 4 8 -0.000000113 0.000000659 0.000000260 5 7 -0.000000011 -0.000000406 0.000001170 6 7 0.000000089 -0.000000054 -0.000000624 7 7 -0.000000229 0.000000105 0.000001775 8 7 -0.000000212 -0.000000442 0.000002318 9 7 -0.000000125 0.000001296 -0.000000052 10 6 -0.000000023 0.000000020 0.000000044 11 6 0.000000080 -0.000000192 -0.000000740 12 6 0.000000011 -0.000000561 0.000000595 13 6 -0.000000030 0.000000083 0.000000013 14 6 0.000000041 0.000000448 -0.000001244 15 6 0.000000081 -0.000000475 -0.000000709 16 6 0.000000103 -0.000000437 -0.000000168 17 6 -0.000000091 0.000000772 0.000000182 18 6 0.000000151 -0.000000458 -0.000000600 19 6 0.000000063 -0.000000363 -0.000000156 20 6 -0.000000116 0.000000895 0.000000121 21 6 0.000000045 -0.000001019 0.000001718 22 6 0.000000218 -0.000001164 -0.000000862 23 6 -0.000000042 0.000000316 -0.000000013 24 6 0.000000054 -0.000000091 -0.000000547 25 6 -0.000000096 -0.000000017 0.000002150 26 6 0.000000119 -0.000000439 -0.000000653 27 6 -0.000000023 0.000000630 -0.000000292 28 6 0.000000071 -0.000000065 -0.000000595 29 6 -0.000000054 0.000000979 -0.000000125 30 6 -0.000000011 0.000000638 -0.000000296 31 6 -0.000000305 0.000000923 -0.000000054 32 1 0.000000170 -0.000000626 -0.000000919 33 1 0.000000015 -0.000000650 0.000000620 34 1 0.000000122 -0.000001126 0.000000396 35 1 -0.000000023 0.000000891 -0.000001073 36 1 0.000000029 0.000000638 -0.000001261 37 1 0.000000119 0.000000295 -0.000001790 38 1 -0.000000148 0.000000628 0.000000766 39 1 -0.000000196 0.000001208 0.000000273 40 1 0.000000128 -0.000000805 -0.000000287 41 1 -0.000000210 0.000001411 0.000000238 42 1 0.000000030 -0.000001387 0.000001547 43 1 0.000000275 -0.000001579 -0.000000911 44 1 -0.000000310 0.000000496 0.000002647 45 1 0.000000205 -0.000000998 -0.000000827 46 1 -0.000000099 0.000000896 -0.000000212 47 1 0.000000079 -0.000000374 -0.000000602 48 1 -0.000000212 0.000001526 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000723 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 0.000000025 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -5.00D-12 DEPred=-9.64D-12 R= 5.19D-01 Trust test= 5.19D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00281 0.00300 0.00371 0.00512 Eigenvalues --- 0.00611 0.00971 0.01291 0.01402 0.01486 Eigenvalues --- 0.01797 0.01884 0.01965 0.02048 0.02062 Eigenvalues --- 0.02126 0.02132 0.02150 0.02162 0.02173 Eigenvalues --- 0.02180 0.02194 0.02202 0.02216 0.02232 Eigenvalues --- 0.02244 0.02260 0.02268 0.02272 0.02299 Eigenvalues --- 0.02468 0.02508 0.02579 0.02895 0.03899 Eigenvalues --- 0.04843 0.04893 0.05521 0.05608 0.05675 Eigenvalues --- 0.05700 0.05852 0.06187 0.06539 0.06700 Eigenvalues --- 0.06976 0.08175 0.08353 0.09326 0.12495 Eigenvalues --- 0.14558 0.15138 0.15325 0.15969 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16036 0.16091 0.16204 0.16863 0.17691 Eigenvalues --- 0.17798 0.18811 0.20153 0.21970 0.22048 Eigenvalues --- 0.22691 0.22740 0.23263 0.23957 0.24089 Eigenvalues --- 0.24222 0.24621 0.24778 0.24932 0.25026 Eigenvalues --- 0.25075 0.25702 0.25827 0.26353 0.27137 Eigenvalues --- 0.27403 0.28392 0.29338 0.30408 0.30945 Eigenvalues --- 0.32425 0.33078 0.33659 0.34441 0.34490 Eigenvalues --- 0.34523 0.34580 0.34812 0.34918 0.35173 Eigenvalues --- 0.35395 0.35417 0.35438 0.35485 0.35526 Eigenvalues --- 0.35586 0.35633 0.35717 0.36017 0.36070 Eigenvalues --- 0.36254 0.41242 0.41662 0.42380 0.42790 Eigenvalues --- 0.43166 0.44381 0.44807 0.45516 0.46229 Eigenvalues --- 0.46626 0.46993 0.47486 0.47534 0.47683 Eigenvalues --- 0.48342 0.48589 0.49552 0.50475 0.52086 Eigenvalues --- 0.53093 0.54057 0.55501 0.56577 0.61084 Eigenvalues --- 0.63212 0.67578 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.55438848D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09112453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 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1.13463 -0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05977 D50 1.13461 0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 0.00000 0.00000 0.00000 0.00000 -1.99973 D52 -0.97765 -0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11831 0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 0.00000 0.00000 -0.00000 -0.00000 1.93801 D64 -1.23221 0.00000 0.00000 -0.00000 -0.00000 -1.23221 D65 -2.16752 0.00000 0.00000 -0.00000 -0.00000 -2.16752 D66 0.94544 0.00000 0.00000 -0.00000 -0.00000 0.94544 D67 -0.10038 0.00000 0.00000 -0.00000 -0.00000 -0.10038 D68 3.01258 -0.00000 0.00000 -0.00000 -0.00000 3.01258 D69 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D70 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D71 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D75 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 0.00000 0.00000 0.00000 0.00000 -3.12857 D77 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D80 -3.13924 -0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 0.00000 -0.00000 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D102 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12862 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.217001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730735 2.573147 2 9 0 -3.567918 -1.090217 1.752938 3 9 0 -7.014345 -1.105440 -1.411755 4 8 0 -0.869916 0.259109 -1.274027 5 7 0 -2.106306 2.040722 0.703466 6 7 0 1.543501 -1.027869 0.242241 7 7 0 -1.797456 2.734071 -0.414106 8 7 0 -3.462435 3.760858 0.708563 9 7 0 8.630851 0.988215 -1.660695 10 6 0 -1.555182 -0.221018 -0.146503 11 6 0 -0.890259 -1.574978 0.260702 12 6 0 -1.417049 0.802590 1.005370 13 6 0 -3.035682 -0.462145 -0.472675 14 6 0 -0.804279 -2.529813 -0.933097 15 6 0 0.472515 -1.397053 0.874967 16 6 0 -3.968321 -0.881649 0.476794 17 6 0 -3.517371 -0.273646 -1.770357 18 6 0 2.644712 -0.978637 1.067322 19 6 0 -5.305811 -1.104432 0.193782 20 6 0 -4.851172 -0.484650 -2.105997 21 6 0 -3.101092 2.664950 1.355244 22 6 0 2.396623 -1.327548 2.372476 23 6 0 -5.725533 -0.896839 -1.112144 24 6 0 3.938126 -0.566814 0.502326 25 6 0 -2.640840 3.753585 -0.366417 26 6 0 5.121927 -0.609071 1.254126 27 6 0 3.997735 -0.117011 -0.824938 28 6 0 6.328532 -0.210018 0.703425 29 6 0 5.199899 0.283729 -1.386320 30 6 0 6.375430 0.240849 -0.624067 31 6 0 7.618760 0.652842 -1.196236 32 1 0 -1.537152 -2.017056 1.025103 33 1 0 -0.355838 1.022717 1.147667 34 1 0 -1.831617 0.413301 1.935264 35 1 0 -0.144042 -2.117029 -1.697050 36 1 0 -1.793261 -2.690982 -1.369742 37 1 0 -0.407322 -3.496458 -0.612061 38 1 0 -1.048424 1.217782 -1.335581 39 1 0 -2.809542 0.040295 -2.529205 40 1 0 -5.992641 -1.428030 0.966604 41 1 0 -5.212713 -0.335105 -3.117055 42 1 0 -3.517949 2.295169 2.281789 43 1 0 3.079463 -1.364545 3.209126 44 1 0 -2.653855 4.514873 -1.134241 45 1 0 5.107786 -0.963967 2.279514 46 1 0 3.082809 -0.086352 -1.406027 47 1 0 7.238798 -0.247577 1.292361 48 1 0 5.236045 0.631839 -2.413243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083349 3.611161 6.201721 2.934840 0.000000 6 N 2.562674 5.330356 8.716561 3.127293 4.790622 7 N 5.942570 4.738755 6.553860 2.779430 1.350959 8 N 7.164032 4.963343 6.386913 4.786864 2.190430 9 N 9.355743 12.836773 15.786624 9.536544 11.044617 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365689 2.391586 3.840325 12 C 3.680111 2.961049 6.388489 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113991 6.389278 2.810449 5.026271 15 C 1.751724 4.146092 7.833722 3.027073 4.300933 16 C 5.226470 1.353649 3.590956 3.737220 3.472568 17 C 6.256463 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251344 9.972927 4.400743 5.641018 19 C 6.530440 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669569 21 C 5.965357 3.804914 6.098005 4.204674 1.343158 22 C 1.713465 6.001326 10.145741 5.146333 5.865766 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627495 11.131507 5.191806 6.585959 25 C 7.083213 5.367826 6.620453 4.021355 2.089085 26 C 4.708440 8.717438 12.435530 6.561058 7.718288 27 C 4.974108 8.051812 11.071912 4.902772 6.652153 28 C 6.082934 9.990793 13.539133 7.479843 8.729966 29 C 6.292518 9.413676 12.293014 6.070903 7.799670 30 C 6.769714 10.309804 13.480319 7.274464 8.771643 31 C 8.195133 11.699472 14.739937 8.498158 10.005597 32 H 2.771165 2.347932 6.063742 3.303352 4.110103 33 H 3.289654 3.892082 7.444152 2.590748 2.073110 34 H 3.410941 2.304030 6.353722 3.353833 2.059437 35 H 4.378512 4.967865 6.950235 2.520292 5.186506 36 H 4.785719 3.932300 5.456686 3.092695 5.175442 37 H 3.819358 4.623049 7.071720 3.841416 5.939488 38 H 5.213689 4.605829 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866058 40 H 6.931588 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754968 5.467238 42 H 5.869576 3.426809 6.118104 4.878673 2.132741 43 H 2.448619 6.810537 11.104262 6.191325 6.690767 44 H 8.018336 6.370898 7.118904 4.616656 3.130240 45 H 4.440944 8.692587 12.672472 7.060913 7.972152 46 H 4.900065 7.430947 10.148452 3.969987 5.991770 47 H 6.784565 10.849299 14.532730 8.520230 9.639194 48 H 7.115453 9.891022 12.413427 6.222500 8.099935 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646669 12.631251 0.000000 10 C 3.225518 2.977055 4.497120 10.368717 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397243 1.547147 13 C 4.669054 3.428182 4.405813 11.816214 1.535060 14 C 3.024784 5.381842 7.023773 10.095919 2.552082 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518747 4.310428 4.675736 12.915277 2.578404 17 C 5.498347 3.720738 4.735535 12.214074 2.547520 18 C 1.376899 5.975925 7.738784 6.866181 4.436944 19 C 6.849911 5.235666 5.228201 14.214387 3.868260 20 C 6.833823 4.748457 5.279647 13.569545 3.843523 21 C 6.037212 2.198828 1.322792 12.228892 3.601929 22 C 2.314201 6.469319 7.936564 7.777841 4.815229 23 C 7.395294 5.394493 5.489146 14.490000 4.333707 24 C 2.452437 6.680762 8.575523 5.396150 5.542291 25 C 6.382905 1.324001 1.353017 11.677904 4.126073 26 C 3.742251 7.863679 9.648067 4.833223 6.833457 27 C 2.826977 6.471606 8.546557 4.835885 5.595175 28 C 4.876279 8.714827 10.565553 3.510769 7.929404 29 C 4.212096 7.477456 9.566347 3.513262 6.886439 30 C 5.070274 8.547298 10.533279 2.592311 7.958392 31 C 6.465507 9.675141 11.665372 1.162981 9.275062 32 H 3.328931 4.971146 6.098459 10.937707 2.144467 33 H 2.938058 2.728760 4.164274 9.415342 2.158744 34 H 4.041623 3.302527 3.920523 11.078117 2.193748 35 H 2.791938 5.283265 7.165770 9.308201 2.826725 36 H 4.061823 5.508580 6.980812 11.058176 2.766535 37 H 3.260287 6.386795 7.984134 10.143988 3.501833 38 H 3.774989 1.925953 4.058721 9.687453 1.934130 39 H 5.269807 3.571329 4.975138 11.512404 2.705360 40 H 7.581442 6.068692 5.778675 15.052822 4.731482 41 H 7.577018 5.328203 5.871604 13.982718 4.713250 42 H 6.389101 3.228093 2.150899 12.839184 4.010019 43 H 3.357817 7.328765 8.678652 7.750390 5.835052 44 H 7.087629 2.103157 2.149015 11.834655 4.960985 45 H 4.105935 8.283323 9.911638 5.634558 7.129704 46 H 2.443913 5.723257 7.881163 5.656883 4.807858 47 H 5.843631 9.667271 11.442236 3.490778 8.910955 48 H 4.841602 7.608289 9.757049 3.495431 7.210149 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566564 3.643391 1.396974 3.626591 4.917212 18 C 3.674545 4.435596 5.908065 4.278243 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741193 4.809448 2.442182 4.683560 6.169301 21 C 4.905384 2.535113 3.622745 6.123513 5.431501 22 C 3.914640 4.577179 6.193040 4.755841 2.439171 23 C 5.071927 5.092637 2.798781 5.188198 6.527988 24 C 4.938429 5.550336 7.042413 5.329560 3.583102 25 C 5.643704 3.476756 4.235512 6.570781 6.145168 26 C 6.169785 6.694242 8.339665 6.602508 4.730931 27 C 5.215052 5.789264 7.050685 5.375188 4.117689 28 C 7.360031 7.817325 9.441148 7.677020 5.977575 29 C 6.577043 7.055027 8.319608 6.646170 5.503327 30 C 7.541239 7.980812 9.438546 7.701966 6.306681 31 C 8.915675 9.301362 10.737032 9.008114 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751844 3.874706 2.129061 3.629614 4.942293 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624067 5.718024 3.427586 5.387087 7.027502 42 H 5.095840 2.875903 3.927140 6.401558 5.615644 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491719 4.459671 5.035292 7.286219 6.982978 45 H 6.358104 6.878783 8.610601 6.908347 4.862721 46 H 4.558427 5.182063 6.200669 4.615583 3.706009 47 H 8.301077 8.724042 10.427192 8.651725 6.875907 48 H 7.039292 7.481961 8.566451 6.976560 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755280 4.310222 6.809764 4.518631 4.996293 22 C 6.656196 7.297198 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799710 1.470285 9.264697 9.168526 25 C 4.894752 4.354072 7.237858 5.569221 5.086682 26 C 9.127494 9.159557 2.511587 10.493209 10.524667 27 C 8.107849 7.575960 2.480669 9.411098 8.948710 28 C 10.321222 10.152115 3.780704 11.679797 11.530570 29 C 9.427913 8.743509 3.760705 10.714181 10.106056 30 C 10.462556 9.972272 4.273897 11.786860 11.347205 31 C 11.807376 11.189343 5.703207 13.117344 12.554710 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607655 5.471462 5.750349 34 H 2.893015 4.128595 4.767425 4.172086 5.124044 35 H 4.569121 3.844838 4.088379 5.589674 4.998897 36 H 3.378500 2.996091 5.344811 4.159298 3.841978 37 H 4.550115 4.626075 4.298216 5.510569 5.572310 38 H 4.027172 2.917035 4.923155 5.084976 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681442 4.797781 7.083158 4.371901 5.362606 43 H 7.574304 8.336877 2.219292 8.914751 9.587477 44 H 5.783226 4.907160 7.943573 6.353983 5.546867 45 H 9.253772 9.553604 2.745243 10.621348 10.892351 46 H 7.341385 6.612880 2.665625 8.600280 7.974750 47 H 11.254630 11.183742 4.657329 12.621739 12.560749 48 H 9.765414 8.823577 4.628496 10.997362 10.153467 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065771 8.848588 0.000000 24 C 7.792455 2.540159 9.803149 0.000000 25 C 2.088318 7.661298 5.630087 7.918545 0.000000 26 C 8.851411 3.032193 11.106279 1.402987 9.050938 27 C 7.930059 3.775237 9.758717 1.402678 7.698209 28 C 9.879681 4.415259 12.209361 2.425239 9.864296 29 C 9.060510 4.958136 10.992451 2.425382 8.634656 30 C 9.979900 5.222072 12.164122 2.803842 9.679815 31 C 11.201511 6.627847 13.434237 4.233171 10.750004 32 H 4.947331 4.214905 4.833761 5.688160 6.037777 33 H 3.205688 3.820988 6.133927 4.623981 3.869279 34 H 2.649134 4.593444 5.115246 6.025270 4.136432 35 H 6.397497 4.862026 5.743171 4.889225 6.516801 36 H 6.149957 5.780854 4.329904 6.392615 6.577043 37 H 7.006399 4.633977 5.940662 5.357947 7.590261 38 H 3.680799 5.665399 5.137791 5.606101 3.147279 39 H 4.697100 7.280222 3.374801 7.422250 4.300538 40 H 5.026388 8.506840 2.162106 9.978847 6.313528 41 H 5.784525 9.435141 2.144341 9.843346 5.558590 42 H 1.081201 6.936459 5.155689 8.182328 3.147903 43 H 7.607428 1.080565 9.819372 2.949651 8.467681 44 H 3.133651 8.481644 6.222726 8.482695 1.081334 45 H 9.022694 2.737013 11.352033 2.164309 9.449733 46 H 7.309918 4.035902 8.850431 2.145746 6.970370 47 H 10.742443 5.077366 13.201404 3.408886 10.787404 48 H 9.372454 5.899544 11.143873 3.409092 8.716657 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810155 6.137409 8.076995 7.516411 8.392071 33 H 5.716640 4.913628 6.811592 6.150886 7.004308 34 H 7.061230 6.471576 8.276109 7.777656 8.598578 35 H 6.222042 4.681342 7.161926 5.866677 7.015297 36 H 7.683675 6.360642 8.741666 7.599570 8.710865 37 H 6.510933 5.556123 7.609397 6.806630 7.744245 38 H 6.936657 5.244630 7.785604 6.317956 7.521586 39 H 8.811553 7.019137 9.696234 8.094232 9.382616 40 H 11.148407 10.234060 12.384026 11.564571 12.581119 41 H 11.224396 9.493877 12.157797 10.573594 11.867256 42 H 9.172685 8.482680 10.282041 9.669632 10.513951 43 H 2.926504 4.321254 4.262384 5.322704 5.304154 44 H 9.613631 8.111330 10.314305 8.924550 10.002778 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320150 3.263548 0.000000 34 H 9.958579 2.611846 1.780343 0.000000 35 H 8.257366 3.059554 4.242084 4.737530 0.000000 36 H 9.989865 2.501010 4.711166 4.534436 1.776647 37 H 9.054057 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585391 3.458181 3.474123 39 H 10.530978 4.299393 4.528267 4.585516 3.528657 40 H 13.938369 4.494636 6.149186 4.652195 6.463426 41 H 13.012005 5.787589 6.604602 6.125182 5.557256 42 H 11.782197 4.908982 3.592258 2.550533 6.832416 43 H 6.639448 5.148675 4.663681 5.376073 5.918427 44 H 10.974778 6.969641 4.762682 5.188529 7.113230 45 H 4.582565 6.843811 5.922768 7.083128 6.687624 46 H 4.600573 5.566152 4.424441 5.963679 3.823730 47 H 2.673619 8.956550 7.701498 9.117155 8.181550 48 H 2.675608 8.044568 6.640935 8.301152 6.083958 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136408 4.685587 2.431615 0.000000 40 H 4.968737 6.161685 6.061820 4.950633 0.000000 41 H 4.505098 6.273829 4.788153 2.502343 4.298725 42 H 6.416380 7.182849 4.510509 5.360220 4.660046 43 H 6.816810 5.595015 6.660497 8.341606 9.345373 44 H 7.260883 8.336726 3.672704 4.689564 7.132961 45 H 7.995255 6.722435 7.465110 9.317533 11.187429 46 H 5.528243 4.943705 4.332760 5.999780 9.475930 47 H 9.728058 8.523216 8.816541 10.754365 13.287986 48 H 7.844819 7.220436 6.403064 8.068138 11.905873 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480481 7.601269 0.000000 44 H 5.831088 4.164493 9.289958 0.000000 45 H 11.663238 9.220915 2.266878 10.095271 0.000000 46 H 8.473793 7.927271 4.788885 7.358971 4.295807 47 H 13.209494 11.097393 4.713987 11.244284 2.455382 48 H 10.516980 10.071862 6.344086 8.886188 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708391469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000166 -0.000001419 -0.000001060 2 9 0.000000155 -0.000001108 -0.000000277 3 9 -0.000000100 0.000000409 -0.000000051 4 8 -0.000000042 0.000000537 0.000000189 5 7 -0.000000192 -0.000000553 0.000001466 6 7 0.000000003 -0.000000067 -0.000000510 7 7 -0.000000068 0.000000189 0.000001459 8 7 0.000000028 -0.000000670 0.000002229 9 7 -0.000000267 0.000001251 0.000000006 10 6 0.000000051 -0.000000110 0.000000147 11 6 0.000000079 -0.000000084 -0.000000684 12 6 0.000000116 -0.000000687 0.000000499 13 6 -0.000000034 0.000000139 -0.000000163 14 6 0.000000066 0.000000392 -0.000001282 15 6 0.000000239 -0.000000433 -0.000000681 16 6 0.000000016 -0.000000486 0.000000027 17 6 -0.000000123 0.000000790 0.000000142 18 6 0.000000010 -0.000000498 -0.000000784 19 6 0.000000016 -0.000000357 -0.000000196 20 6 -0.000000239 0.000000864 0.000000165 21 6 -0.000000031 -0.000000767 0.000001636 22 6 0.000000258 -0.000001132 -0.000000735 23 6 0.000000119 0.000000365 -0.000000054 24 6 0.000000093 -0.000000100 -0.000000509 25 6 -0.000000401 0.000000178 0.000002395 26 6 0.000000240 -0.000000399 -0.000000648 27 6 -0.000000081 0.000000650 -0.000000415 28 6 -0.000000058 -0.000000110 -0.000000471 29 6 -0.000000069 0.000000943 -0.000000113 30 6 -0.000000049 0.000000641 -0.000000322 31 6 -0.000000017 0.000001017 -0.000000186 32 1 0.000000210 -0.000000617 -0.000000910 33 1 0.000000050 -0.000000612 0.000000641 34 1 0.000000071 -0.000001149 0.000000409 35 1 -0.000000030 0.000000899 -0.000001065 36 1 0.000000017 0.000000644 -0.000001263 37 1 0.000000100 0.000000305 -0.000001796 38 1 -0.000000178 0.000000742 0.000000797 39 1 -0.000000159 0.000001214 0.000000274 40 1 0.000000150 -0.000000810 -0.000000274 41 1 -0.000000200 0.000001415 0.000000243 42 1 0.000000046 -0.000001355 0.000001505 43 1 0.000000338 -0.000001564 -0.000000859 44 1 -0.000000283 0.000000445 0.000002661 45 1 0.000000194 -0.000000977 -0.000000777 46 1 -0.000000088 0.000000867 -0.000000226 47 1 0.000000102 -0.000000349 -0.000000564 48 1 -0.000000224 0.000001512 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000044 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 47 DE= 2.73D-12 DEPred=-5.22D-12 R=-5.23D-01 Trust test=-5.23D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00251 0.00292 0.00354 0.00522 Eigenvalues --- 0.00629 0.00974 0.01289 0.01408 0.01486 Eigenvalues --- 0.01798 0.01894 0.01971 0.02049 0.02062 Eigenvalues --- 0.02126 0.02132 0.02154 0.02165 0.02173 Eigenvalues --- 0.02182 0.02197 0.02202 0.02219 0.02232 Eigenvalues --- 0.02244 0.02262 0.02265 0.02270 0.02299 Eigenvalues --- 0.02466 0.02507 0.02578 0.02896 0.03903 Eigenvalues --- 0.04852 0.04896 0.05520 0.05610 0.05676 Eigenvalues --- 0.05697 0.05846 0.06180 0.06545 0.06713 Eigenvalues --- 0.06971 0.08207 0.08357 0.09333 0.12533 Eigenvalues --- 0.14605 0.15215 0.15273 0.15970 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16036 0.16089 0.16207 0.16877 0.17665 Eigenvalues --- 0.17827 0.18807 0.19953 0.21916 0.22051 Eigenvalues --- 0.22673 0.22763 0.23299 0.24026 0.24086 Eigenvalues --- 0.24284 0.24620 0.24764 0.24934 0.25022 Eigenvalues --- 0.25067 0.25683 0.25834 0.26372 0.27130 Eigenvalues --- 0.27389 0.28385 0.29336 0.30396 0.30969 Eigenvalues --- 0.32429 0.33093 0.33619 0.34441 0.34488 Eigenvalues --- 0.34518 0.34603 0.34810 0.34971 0.35191 Eigenvalues --- 0.35396 0.35417 0.35446 0.35487 0.35525 Eigenvalues --- 0.35587 0.35636 0.35713 0.36020 0.36086 Eigenvalues --- 0.36224 0.41325 0.41680 0.42404 0.42814 Eigenvalues --- 0.43142 0.44301 0.44828 0.45525 0.46226 Eigenvalues --- 0.46622 0.47001 0.47475 0.47540 0.47688 Eigenvalues --- 0.48349 0.48627 0.49469 0.50486 0.52296 Eigenvalues --- 0.53088 0.54089 0.55565 0.56604 0.61060 Eigenvalues --- 0.63256 0.67589 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.80689967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33423 0.66577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 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1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 -0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 -0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 -0.00000 0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 -0.00000 0.00000 -0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 0.00000 2.10929 A73 2.07180 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-0.00000 -0.00000 0.00220 D80 -3.13924 -0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D83 3.13200 0.00000 0.00000 -0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 D86 -3.13463 0.00000 -0.00000 0.00000 -0.00000 -3.13463 D87 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D88 0.00177 -0.00000 -0.00000 0.00000 -0.00000 0.00177 D89 -3.04033 -0.00000 -0.00003 -0.00000 -0.00003 -3.04036 D90 0.10201 -0.00000 -0.00003 -0.00000 -0.00003 0.10198 D91 0.10666 -0.00000 -0.00003 0.00000 -0.00003 0.10663 D92 -3.03419 -0.00000 -0.00003 -0.00000 -0.00003 -3.03422 D93 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 0.00000 3.13815 D101 -3.13602 0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D102 0.01371 -0.00000 -0.00000 -0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D104 -3.12862 -0.00000 -0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00000 0.00000 3.13119 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D120 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.192580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730748 2.573140 2 9 0 -3.567917 -1.090222 1.752936 3 9 0 -7.014348 -1.105431 -1.411751 4 8 0 -0.869917 0.259108 -1.274030 5 7 0 -2.106302 2.040719 0.703468 6 7 0 1.543500 -1.027870 0.242238 7 7 0 -1.797454 2.734069 -0.414104 8 7 0 -3.462426 3.760860 0.708573 9 7 0 8.630850 0.988221 -1.660692 10 6 0 -1.555182 -0.221020 -0.146505 11 6 0 -0.890260 -1.574981 0.260697 12 6 0 -1.417047 0.802586 1.005369 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804280 -2.529814 -0.933104 15 6 0 0.472515 -1.397058 0.874962 16 6 0 -3.968321 -0.881650 0.476794 17 6 0 -3.517374 -0.273642 -1.770357 18 6 0 2.644711 -0.978640 1.067320 19 6 0 -5.305812 -1.104430 0.193783 20 6 0 -4.851175 -0.484642 -2.105995 21 6 0 -3.101083 2.664950 1.355251 22 6 0 2.396622 -1.327558 2.372472 23 6 0 -5.725535 -0.896833 -1.112141 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640834 3.753586 -0.366410 26 6 0 5.121920 -0.609041 1.254136 27 6 0 3.997739 -0.117038 -0.824948 28 6 0 6.328525 -0.209986 0.703436 29 6 0 5.199904 0.283703 -1.386328 30 6 0 6.375429 0.240852 -0.624065 31 6 0 7.618759 0.652847 -1.196233 32 1 0 -1.537152 -2.017061 1.025097 33 1 0 -0.355835 1.022711 1.147666 34 1 0 -1.831615 0.413295 1.935263 35 1 0 -0.144043 -2.117029 -1.697057 36 1 0 -1.793263 -2.690980 -1.369750 37 1 0 -0.407325 -3.496460 -0.612071 38 1 0 -1.048423 1.217782 -1.335582 39 1 0 -2.809545 0.040301 -2.529204 40 1 0 -5.992641 -1.428029 0.966605 41 1 0 -5.212718 -0.335094 -3.117051 42 1 0 -3.517938 2.295170 2.281798 43 1 0 3.079462 -1.364560 3.209122 44 1 0 -2.653850 4.514875 -1.134233 45 1 0 5.107775 -0.963912 2.279533 46 1 0 3.082817 -0.086401 -1.406044 47 1 0 7.238787 -0.247521 1.292380 48 1 0 5.236054 0.631792 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083351 3.611162 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716562 3.127293 4.790619 7 N 5.942573 4.738756 6.553857 2.779430 1.350959 8 N 7.164033 4.963348 6.386917 4.786866 2.190430 9 N 9.355743 12.836770 15.786626 9.536544 11.044611 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680113 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915045 4.113991 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300933 16 C 5.226469 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251341 9.972928 4.400744 5.641015 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965358 3.804919 6.098009 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146334 5.865764 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191806 6.585954 25 C 7.083215 5.367829 6.620453 4.021356 2.089085 26 C 4.708440 8.717431 12.435528 6.561053 7.718268 27 C 4.974109 8.051814 11.071916 4.902778 6.652164 28 C 6.082934 9.990787 13.539132 7.479838 8.729947 29 C 6.292519 9.413677 12.293018 6.070909 7.799680 30 C 6.769715 10.309802 13.480321 7.274464 8.771638 31 C 8.195133 11.699470 14.739939 8.498158 10.005592 32 H 2.771163 2.347932 6.063743 3.303352 4.110104 33 H 3.289656 3.892082 7.444152 2.590749 2.073110 34 H 3.410943 2.304029 6.353719 3.353833 2.059437 35 H 4.378510 4.967866 6.950239 2.520292 5.186506 36 H 4.785718 3.932301 5.456690 3.092692 5.175442 37 H 3.819356 4.623048 7.071723 3.841415 5.939488 38 H 5.213691 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467237 42 H 5.869577 3.426817 6.118109 4.878676 2.132741 43 H 2.448619 6.810534 11.104261 6.191327 6.690767 44 H 8.018338 6.370901 7.118904 4.616656 3.130240 45 H 4.440944 8.692577 12.672470 7.060906 7.972121 46 H 4.900066 7.430954 10.148458 3.970001 5.991798 47 H 6.784564 10.849290 14.532728 8.520223 9.639168 48 H 7.115453 9.891027 12.413433 6.222509 8.099954 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610275 10.646665 12.631241 0.000000 10 C 3.225517 2.977055 4.497122 10.368716 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563394 2.426982 3.608746 10.397239 1.547147 13 C 4.669054 3.428181 4.405817 11.816214 1.535060 14 C 3.024787 5.381841 7.023775 10.095921 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518746 4.310428 4.675741 12.915276 2.578405 17 C 5.498349 3.720735 4.735538 12.214076 2.547520 18 C 1.376898 5.975923 7.738778 6.866181 4.436943 19 C 6.849911 5.235664 5.228205 14.214387 3.868260 20 C 6.833825 4.748454 5.279651 13.569548 3.843523 21 C 6.037208 2.198828 1.322792 12.228883 3.601931 22 C 2.314201 6.469319 7.936561 7.777842 4.815229 23 C 7.395295 5.394491 5.489150 14.490001 4.333707 24 C 2.452437 6.680758 8.575514 5.396151 5.542290 25 C 6.382901 1.324001 1.353016 11.677897 4.126074 26 C 3.742252 7.863660 9.648040 4.833224 6.833451 27 C 2.826976 6.471620 8.546569 4.835884 5.595179 28 C 4.876279 8.714808 10.565527 3.510769 7.929398 29 C 4.212095 7.477468 9.566357 3.513262 6.886443 30 C 5.070274 8.547294 10.533270 2.592311 7.958391 31 C 6.465507 9.675137 11.665363 1.162981 9.275061 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938054 2.728761 4.164273 9.415337 2.158745 34 H 4.041620 3.302527 3.920523 11.078114 2.193748 35 H 2.791940 5.283265 7.165773 9.308202 2.826725 36 H 4.061825 5.508578 6.980814 11.058177 2.766534 37 H 3.260291 6.386795 7.984137 10.143992 3.501833 38 H 3.774988 1.925953 4.058722 9.687452 1.934130 39 H 5.269809 3.571326 4.975140 11.512407 2.705360 40 H 7.581441 6.068691 5.778680 15.052821 4.731482 41 H 7.577021 5.328200 5.871607 13.982722 4.713250 42 H 6.389097 3.228093 2.150899 12.839174 4.010022 43 H 3.357817 7.328767 8.678650 7.750391 5.835053 44 H 7.087626 2.103157 2.149015 11.834648 4.960986 45 H 4.105938 8.283293 9.911596 5.634558 7.129695 46 H 2.443910 5.723290 7.881195 5.656883 4.807869 47 H 5.843632 9.667244 11.442198 3.490778 8.910947 48 H 4.841601 7.608313 9.757072 3.495431 7.210156 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488341 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577178 6.193040 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550331 7.042413 5.329563 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145168 26 C 6.169787 6.694227 8.339661 6.602518 4.730932 27 C 5.215051 5.789273 7.050689 5.375181 4.117688 28 C 7.360033 7.817311 9.441144 7.677029 5.977576 29 C 6.577042 7.055033 8.319611 6.646165 5.503326 30 C 7.541239 7.980808 9.438546 7.701968 6.306681 31 C 8.915675 9.301358 10.737032 9.008116 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718023 3.427586 5.387090 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615643 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358108 6.878759 8.610594 6.908364 4.862723 46 H 4.558425 5.182084 6.200678 4.615568 3.706008 47 H 8.301079 8.724022 10.427186 8.651738 6.875908 48 H 7.039290 7.481975 8.566457 6.976549 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809758 4.518635 4.996296 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894755 4.354073 7.237854 5.569223 5.086683 26 C 9.127489 9.159555 2.511587 10.493206 10.524666 27 C 8.107852 7.575965 2.480669 9.411101 8.948715 28 C 10.321217 10.152114 3.780704 11.679793 11.530570 29 C 9.427916 8.743514 3.760706 10.714184 10.106061 30 C 10.462555 9.972273 4.273897 11.786859 11.347207 31 C 11.807375 11.189345 5.703207 13.117343 12.554712 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844842 4.088380 5.589677 4.998901 36 H 3.378502 2.996092 5.344813 4.159300 3.841980 37 H 4.550115 4.626077 4.298220 5.510570 5.572312 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797786 7.083152 4.371908 5.362611 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943569 6.353984 5.546867 45 H 9.253764 9.553600 2.745244 10.621342 10.892349 46 H 7.341393 6.612889 2.665625 8.600287 7.974758 47 H 11.254624 11.183739 4.657329 12.621734 12.560747 48 H 9.765420 8.823584 4.628496 10.997367 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792447 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630088 7.918539 0.000000 26 C 8.851386 3.032193 11.106277 1.402987 9.050914 27 C 7.930070 3.775239 9.758720 1.402679 7.698223 28 C 9.879658 4.415258 12.209359 2.425239 9.864273 29 C 9.060518 4.958138 10.992455 2.425382 8.634668 30 C 9.979891 5.222073 12.164123 2.803842 9.679809 31 C 11.201502 6.627848 13.434238 4.233171 10.749997 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820986 6.133926 4.623975 3.869279 34 H 2.649134 4.593442 5.115244 6.025266 4.136432 35 H 6.397499 4.862027 5.743175 4.889227 6.516802 36 H 6.149960 5.780854 4.329907 6.392617 6.577043 37 H 7.006402 4.633978 5.940664 5.357952 7.590262 38 H 3.680800 5.665400 5.137791 5.606099 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026393 8.506838 2.162106 9.978845 6.313530 41 H 5.784527 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936455 5.155694 8.182319 3.147903 43 H 7.607426 1.080565 9.819371 2.949652 8.467681 44 H 3.133651 8.481643 6.222726 8.482689 1.081334 45 H 9.022655 2.737011 11.352030 2.164309 9.449696 46 H 7.309946 4.035904 8.850438 2.145746 6.970404 47 H 10.742409 5.077365 13.201400 3.408886 10.787370 48 H 9.372473 5.899546 11.143879 3.409092 8.716683 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392071 33 H 5.716621 4.913639 6.811575 6.150894 7.004303 34 H 7.061215 6.471583 8.276096 7.777662 8.598574 35 H 6.222052 4.681335 7.161935 5.866671 7.015299 36 H 7.683684 6.360636 8.741674 7.599565 8.710867 37 H 6.510951 5.556114 7.609412 6.806624 7.744250 38 H 6.936646 5.244640 7.785594 6.317964 7.521585 39 H 8.811553 7.019143 9.696233 8.094238 9.382619 40 H 11.148403 10.234063 12.384022 11.564574 12.581118 41 H 11.224396 9.493883 12.157798 10.573599 11.867259 42 H 9.172660 8.482689 10.282017 9.669639 10.513942 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613606 8.111345 10.314281 8.924563 10.002771 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320145 3.263548 0.000000 34 H 9.958575 2.611847 1.780343 0.000000 35 H 8.257368 3.059554 4.242083 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479002 4.849973 4.878904 1.774639 38 H 8.686692 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299393 4.528267 4.585514 3.528660 40 H 13.938368 4.494637 6.149185 4.652194 6.463429 41 H 13.012008 5.787590 6.604601 6.125179 5.557261 42 H 11.782188 4.908986 3.592256 2.550534 6.832419 43 H 6.639450 5.148674 4.663682 5.376073 5.918427 44 H 10.974771 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843814 5.922739 7.083104 6.687641 46 H 4.600573 5.566149 4.424466 5.963697 3.823711 47 H 2.673619 8.956551 7.701475 9.117136 8.181562 48 H 2.675608 8.044565 6.640951 8.301164 6.083946 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136408 4.685589 2.431614 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360223 4.660053 43 H 6.816810 5.595015 6.660499 8.341608 9.345370 44 H 7.260883 8.336727 3.672705 4.689563 7.132962 45 H 7.995271 6.722463 7.465094 9.317530 11.187423 46 H 5.528228 4.943682 4.332783 5.999790 9.475936 47 H 9.728070 8.523237 8.816527 10.754363 13.287979 48 H 7.844808 7.220421 6.403080 8.068146 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601265 0.000000 44 H 5.831087 4.164493 9.289959 0.000000 45 H 11.663238 9.220876 2.266872 10.095233 0.000000 46 H 8.473801 7.927297 4.788889 7.359006 4.295808 47 H 13.209494 11.097358 4.713985 11.244249 2.455381 48 H 10.516987 10.071880 6.344089 8.886216 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707694615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000257 -0.000001342 -0.000000915 2 9 0.000000171 -0.000001110 -0.000000277 3 9 -0.000000050 0.000000417 -0.000000045 4 8 -0.000000101 0.000000623 0.000000255 5 7 -0.000000049 -0.000000475 0.000001291 6 7 0.000000066 -0.000000071 -0.000000598 7 7 -0.000000146 0.000000134 0.000001637 8 7 -0.000000120 -0.000000565 0.000002306 9 7 -0.000000200 0.000001270 -0.000000019 10 6 -0.000000003 -0.000000007 0.000000033 11 6 0.000000085 -0.000000187 -0.000000733 12 6 0.000000029 -0.000000617 0.000000577 13 6 -0.000000011 0.000000105 0.000000022 14 6 0.000000047 0.000000450 -0.000001242 15 6 0.000000142 -0.000000451 -0.000000743 16 6 0.000000071 -0.000000448 -0.000000137 17 6 -0.000000119 0.000000773 0.000000146 18 6 0.000000115 -0.000000451 -0.000000666 19 6 0.000000058 -0.000000360 -0.000000170 20 6 -0.000000130 0.000000889 0.000000135 21 6 -0.000000047 -0.000000867 0.000001691 22 6 0.000000231 -0.000001166 -0.000000839 23 6 -0.000000037 0.000000318 -0.000000021 24 6 0.000000058 -0.000000098 -0.000000515 25 6 -0.000000218 0.000000068 0.000002240 26 6 0.000000071 -0.000000452 -0.000000636 27 6 -0.000000090 0.000000609 -0.000000270 28 6 0.000000037 -0.000000136 -0.000000394 29 6 -0.000000224 0.000000979 -0.000000227 30 6 -0.000000108 0.000000604 -0.000000245 31 6 0.000000104 0.000001059 -0.000000243 32 1 0.000000160 -0.000000627 -0.000000916 33 1 0.000000039 -0.000000637 0.000000621 34 1 0.000000112 -0.000001128 0.000000404 35 1 -0.000000023 0.000000892 -0.000001071 36 1 0.000000024 0.000000638 -0.000001261 37 1 0.000000117 0.000000300 -0.000001789 38 1 -0.000000160 0.000000662 0.000000774 39 1 -0.000000184 0.000001212 0.000000269 40 1 0.000000133 -0.000000804 -0.000000288 41 1 -0.000000208 0.000001412 0.000000240 42 1 0.000000053 -0.000001391 0.000001519 43 1 0.000000285 -0.000001577 -0.000000897 44 1 -0.000000294 0.000000472 0.000002650 45 1 0.000000210 -0.000000991 -0.000000836 46 1 -0.000000095 0.000000897 -0.000000214 47 1 0.000000133 -0.000000367 -0.000000592 48 1 -0.000000191 0.000001545 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000722 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 0.000000021 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 48 DE= 1.86D-11 DEPred=-1.19D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00279 0.00301 0.00370 0.00514 Eigenvalues --- 0.00612 0.00971 0.01292 0.01403 0.01486 Eigenvalues --- 0.01796 0.01885 0.01966 0.02048 0.02062 Eigenvalues --- 0.02126 0.02132 0.02149 0.02163 0.02173 Eigenvalues --- 0.02180 0.02194 0.02202 0.02217 0.02232 Eigenvalues --- 0.02244 0.02260 0.02268 0.02272 0.02299 Eigenvalues --- 0.02469 0.02508 0.02582 0.02894 0.03899 Eigenvalues --- 0.04851 0.04893 0.05521 0.05608 0.05675 Eigenvalues --- 0.05700 0.05851 0.06187 0.06539 0.06703 Eigenvalues --- 0.06974 0.08183 0.08353 0.09328 0.12506 Eigenvalues --- 0.14558 0.15148 0.15338 0.15969 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16037 0.16090 0.16204 0.16870 0.17710 Eigenvalues --- 0.17794 0.18809 0.20192 0.21984 0.22051 Eigenvalues --- 0.22696 0.22752 0.23266 0.23978 0.24090 Eigenvalues --- 0.24222 0.24622 0.24779 0.24934 0.25025 Eigenvalues --- 0.25074 0.25711 0.25829 0.26355 0.27136 Eigenvalues --- 0.27389 0.28391 0.29345 0.30430 0.30925 Eigenvalues --- 0.32434 0.33081 0.33650 0.34441 0.34491 Eigenvalues --- 0.34524 0.34579 0.34813 0.34935 0.35174 Eigenvalues --- 0.35397 0.35417 0.35453 0.35484 0.35527 Eigenvalues --- 0.35583 0.35632 0.35717 0.36023 0.36053 Eigenvalues --- 0.36250 0.41349 0.41745 0.42402 0.42797 Eigenvalues --- 0.43138 0.44329 0.44811 0.45515 0.46276 Eigenvalues --- 0.46624 0.46997 0.47476 0.47536 0.47679 Eigenvalues --- 0.48352 0.48599 0.49561 0.50460 0.52173 Eigenvalues --- 0.53099 0.54081 0.55527 0.56583 0.61068 Eigenvalues --- 0.63209 0.67560 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.08125349D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04146034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64882 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10712 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.618034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730732 2.573148 2 9 0 -3.567919 -1.090216 1.752938 3 9 0 -7.014343 -1.105442 -1.411757 4 8 0 -0.869915 0.259109 -1.274026 5 7 0 -2.106307 2.040723 0.703465 6 7 0 1.543501 -1.027868 0.242242 7 7 0 -1.797456 2.734072 -0.414107 8 7 0 -3.462439 3.760857 0.708560 9 7 0 8.630852 0.988213 -1.660696 10 6 0 -1.555182 -0.221017 -0.146502 11 6 0 -0.890259 -1.574977 0.260704 12 6 0 -1.417050 0.802591 1.005370 13 6 0 -3.035682 -0.462145 -0.472674 14 6 0 -0.804278 -2.529813 -0.933094 15 6 0 0.472516 -1.397051 0.874969 16 6 0 -3.968321 -0.881649 0.476794 17 6 0 -3.517370 -0.273647 -1.770357 18 6 0 2.644713 -0.978636 1.067322 19 6 0 -5.305811 -1.104432 0.193781 20 6 0 -4.851170 -0.484652 -2.105998 21 6 0 -3.101095 2.664950 1.355241 22 6 0 2.396624 -1.327546 2.372477 23 6 0 -5.725532 -0.896841 -1.112145 24 6 0 3.938127 -0.566814 0.502326 25 6 0 -2.640842 3.753585 -0.366419 26 6 0 5.121929 -0.609080 1.254123 27 6 0 3.997733 -0.117003 -0.824936 28 6 0 6.328534 -0.210027 0.703422 29 6 0 5.199898 0.283737 -1.386318 30 6 0 6.375431 0.240848 -0.624068 31 6 0 7.618761 0.652841 -1.196237 32 1 0 -1.537151 -2.017055 1.025106 33 1 0 -0.355839 1.022719 1.147667 34 1 0 -1.831618 0.413303 1.935265 35 1 0 -0.144042 -2.117029 -1.697048 36 1 0 -1.793261 -2.690982 -1.369739 37 1 0 -0.407322 -3.496458 -0.612057 38 1 0 -1.048423 1.217782 -1.335581 39 1 0 -2.809541 0.040294 -2.529205 40 1 0 -5.992641 -1.428030 0.966603 41 1 0 -5.212711 -0.335108 -3.117056 42 1 0 -3.517952 2.295169 2.281787 43 1 0 3.079464 -1.364541 3.209127 44 1 0 -2.653858 4.514872 -1.134243 45 1 0 5.107790 -0.963983 2.279509 46 1 0 3.082806 -0.086337 -1.406022 47 1 0 7.238802 -0.247593 1.292355 48 1 0 5.236043 0.631854 -2.413239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435146 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083349 3.611160 6.201721 2.934840 0.000000 6 N 2.562674 5.330357 8.716561 3.127292 4.790624 7 N 5.942570 4.738755 6.553860 2.779431 1.350959 8 N 7.164032 4.963341 6.386912 4.786864 2.190430 9 N 9.355743 12.836774 15.786624 9.536544 11.044619 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365689 2.391586 3.840325 12 C 3.680111 2.961049 6.388489 2.406320 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389277 2.810450 5.026271 15 C 1.751724 4.146093 7.833722 3.027072 4.300933 16 C 5.226471 1.353649 3.590956 3.737220 3.472568 17 C 6.256464 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251345 9.972927 4.400743 5.641020 19 C 6.530441 2.334832 2.344533 4.867327 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669569 21 C 5.965358 3.804912 6.098004 4.204674 1.343158 22 C 1.713465 6.001327 10.145741 5.146333 5.865767 23 C 7.491589 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627496 11.131507 5.191805 6.585961 25 C 7.083213 5.367825 6.620452 4.021355 2.089085 26 C 4.708440 8.717441 12.435530 6.561059 7.718295 27 C 4.974108 8.051812 11.071911 4.902769 6.652150 28 C 6.082934 9.990795 13.539133 7.479843 8.729972 29 C 6.292518 9.413675 12.293012 6.070902 7.799668 30 C 6.769714 10.309805 13.480319 7.274463 8.771645 31 C 8.195133 11.699473 14.739937 8.498158 10.005600 32 H 2.771165 2.347933 6.063742 3.303352 4.110103 33 H 3.289654 3.892082 7.444152 2.590748 2.073110 34 H 3.410941 2.304030 6.353722 3.353833 2.059437 35 H 4.378512 4.967865 6.950233 2.520292 5.186506 36 H 4.785719 3.932299 5.456685 3.092696 5.175442 37 H 3.819358 4.623049 7.071719 3.841416 5.939488 38 H 5.213689 4.605829 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866059 40 H 6.931589 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467238 42 H 5.869577 3.426807 6.118102 4.878673 2.132741 43 H 2.448619 6.810539 11.104262 6.191324 6.690768 44 H 8.018336 6.370897 7.118903 4.616656 3.130240 45 H 4.440944 8.692591 12.672473 7.060915 7.972162 46 H 4.900064 7.430945 10.148450 3.969983 5.991762 47 H 6.784565 10.849302 14.532731 8.520232 9.639203 48 H 7.115453 9.891021 12.413425 6.222497 8.099929 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610276 10.646671 12.631255 0.000000 10 C 3.225518 2.977055 4.497119 10.368718 0.000000 11 C 2.494565 4.454916 5.940354 10.045560 1.562417 12 C 3.563399 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428182 4.405812 11.816215 1.535060 14 C 3.024784 5.381843 7.023772 10.095920 2.552082 15 C 1.297555 4.886785 6.489652 8.870036 2.556955 16 C 5.518747 4.310428 4.675734 12.915277 2.578404 17 C 5.498347 3.720738 4.735533 12.214074 2.547520 18 C 1.376899 5.975926 7.738786 6.866181 4.436944 19 C 6.849911 5.235666 5.228199 14.214388 3.868260 20 C 6.833823 4.748457 5.279646 13.569545 3.843523 21 C 6.037213 2.198828 1.322792 12.228896 3.601928 22 C 2.314201 6.469320 7.936566 7.777842 4.815229 23 C 7.395294 5.394493 5.489144 14.489999 4.333707 24 C 2.452437 6.680764 8.575525 5.396151 5.542292 25 C 6.382906 1.324001 1.353017 11.677907 4.126073 26 C 3.742250 7.863686 9.648076 4.833224 6.833459 27 C 2.826977 6.471602 8.546553 4.835885 5.595173 28 C 4.876278 8.714833 10.565562 3.510769 7.929405 29 C 4.212096 7.477453 9.566345 3.513263 6.886438 30 C 5.070274 8.547300 10.533282 2.592311 7.958392 31 C 6.465507 9.675143 11.665376 1.162981 9.275063 32 H 3.328931 4.971146 6.098459 10.937708 2.144467 33 H 2.938059 2.728760 4.164274 9.415344 2.158745 34 H 4.041624 3.302527 3.920523 11.078119 2.193748 35 H 2.791938 5.283266 7.165770 9.308201 2.826725 36 H 4.061823 5.508581 6.980810 11.058176 2.766535 37 H 3.260287 6.386796 7.984134 10.143988 3.501833 38 H 3.774989 1.925954 4.058721 9.687454 1.934130 39 H 5.269806 3.571329 4.975137 11.512404 2.705360 40 H 7.581442 6.068692 5.778672 15.052822 4.731482 41 H 7.577018 5.328204 5.871603 13.982717 4.713250 42 H 6.389102 3.228093 2.150899 12.839188 4.010018 43 H 3.357817 7.328765 8.678654 7.750390 5.835052 44 H 7.087630 2.103157 2.149015 11.834658 4.960985 45 H 4.105934 8.283333 9.911650 5.634559 7.129707 46 H 2.443914 5.723248 7.881154 5.656883 4.807854 47 H 5.843631 9.667280 11.442248 3.490778 8.910958 48 H 4.841603 7.608282 9.757042 3.495431 7.210147 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566564 3.643391 1.396974 3.626590 4.917212 18 C 3.674545 4.435597 5.908065 4.278242 2.220476 19 C 4.441058 4.406572 2.451568 4.854416 5.825693 20 C 4.741193 4.809448 2.442182 4.683559 6.169301 21 C 4.905383 2.535113 3.622744 6.123512 5.431501 22 C 3.914640 4.577180 6.193041 4.755841 2.439171 23 C 5.071927 5.092637 2.798781 5.188197 6.527988 24 C 4.938429 5.550337 7.042413 5.329559 3.583102 25 C 5.643704 3.476756 4.235512 6.570781 6.145168 26 C 6.169785 6.694247 8.339666 6.602505 4.730931 27 C 5.215052 5.789262 7.050683 5.375190 4.117689 28 C 7.360031 7.817329 9.441149 7.677018 5.977575 29 C 6.577044 7.055025 8.319606 6.646172 5.503327 30 C 7.541239 7.980813 9.438546 7.701966 6.306681 31 C 8.915675 9.301364 10.737033 9.008114 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751844 3.874706 2.129061 3.629614 4.942292 40 H 5.153076 5.090501 3.427544 5.633993 6.465880 41 H 5.624067 5.718024 3.427586 5.387086 7.027502 42 H 5.095839 2.875903 3.927139 6.401557 5.615644 43 H 4.949361 5.456340 7.194789 5.796491 3.499361 44 H 6.491719 4.459671 5.035291 7.286219 6.982978 45 H 6.358103 6.878790 8.610603 6.908342 4.862720 46 H 4.558428 5.182057 6.200666 4.615589 3.706010 47 H 8.301077 8.724048 10.427194 8.651722 6.875907 48 H 7.039293 7.481957 8.566449 6.976564 6.133511 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820608 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755278 4.310221 6.809766 4.518629 4.996292 22 C 6.656197 7.297198 1.373577 8.007747 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799710 1.470285 9.264698 9.168525 25 C 4.894752 4.354072 7.237860 5.569220 5.086682 26 C 9.127496 9.159557 2.511587 10.493211 10.524667 27 C 8.107848 7.575958 2.480669 9.411097 8.948709 28 C 10.321223 10.152116 3.780704 11.679798 11.530570 29 C 9.427913 8.743507 3.760705 10.714180 10.106054 30 C 10.462556 9.972271 4.273897 11.786860 11.347204 31 C 11.807376 11.189343 5.703207 13.117344 12.554710 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607656 5.471462 5.750349 34 H 2.893015 4.128595 4.767426 4.172086 5.124044 35 H 4.569121 3.844837 4.088378 5.589673 4.998896 36 H 3.378499 2.996090 5.344811 4.159296 3.841977 37 H 4.550114 4.626075 4.298216 5.510568 5.572309 38 H 4.027172 2.917034 4.923155 5.084976 4.237064 39 H 3.350937 1.084173 6.612269 3.867352 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681440 4.797780 7.083160 4.371899 5.362605 43 H 7.574305 8.336878 2.219292 8.914752 9.587477 44 H 5.783225 4.907160 7.943574 6.353982 5.546867 45 H 9.253774 9.553605 2.745243 10.621350 10.892351 46 H 7.341383 6.612878 2.665625 8.600278 7.974748 47 H 11.254633 11.183743 4.657329 12.621741 12.560749 48 H 9.765413 8.823574 4.628496 10.997360 10.153465 21 22 23 24 25 21 C 0.000000 22 C 6.870204 0.000000 23 C 5.065769 8.848588 0.000000 24 C 7.792458 2.540159 9.803149 0.000000 25 C 2.088318 7.661299 5.630086 7.918547 0.000000 26 C 8.851419 3.032194 11.106279 1.402987 9.050945 27 C 7.930056 3.775237 9.758715 1.402678 7.698206 28 C 9.879689 4.415259 12.209361 2.425239 9.864303 29 C 9.060508 4.958136 10.992450 2.425382 8.634653 30 C 9.979903 5.222072 12.164121 2.803842 9.679818 31 C 11.201514 6.627847 13.434237 4.233171 10.750007 32 H 4.947330 4.214905 4.833761 5.688160 6.037777 33 H 3.205689 3.820989 6.133927 4.623983 3.869280 34 H 2.649134 4.593445 5.115247 6.025271 4.136432 35 H 6.397496 4.862026 5.743170 4.889225 6.516801 36 H 6.149956 5.780854 4.329903 6.392615 6.577042 37 H 7.006399 4.633976 5.940661 5.357946 7.590261 38 H 3.680799 5.665399 5.137791 5.606101 3.147279 39 H 4.697100 7.280221 3.374801 7.422249 4.300538 40 H 5.026387 8.506841 2.162106 9.978847 6.313527 41 H 5.784524 9.435141 2.144341 9.843345 5.558590 42 H 1.081201 6.936462 5.155687 8.182331 3.147903 43 H 7.607430 1.080565 9.819373 2.949651 8.467682 44 H 3.133651 8.481645 6.222725 8.482697 1.081334 45 H 9.022705 2.737013 11.352034 2.164309 9.449745 46 H 7.309910 4.035901 8.850429 2.145746 6.970360 47 H 10.742454 5.077366 13.201405 3.408886 10.787414 48 H 9.372448 5.899544 11.143871 3.409092 8.716650 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810154 6.137410 8.076994 7.516411 8.392071 33 H 5.716646 4.913626 6.811597 6.150885 7.004309 34 H 7.061235 6.471574 8.276113 7.777655 8.598579 35 H 6.222039 4.681345 7.161924 5.866679 7.015297 36 H 7.683672 6.360644 8.741663 7.599572 8.710865 37 H 6.510929 5.556127 7.609393 6.806633 7.744245 38 H 6.936659 5.244627 7.785607 6.317953 7.521586 39 H 8.811553 7.019135 9.696233 8.094230 9.382615 40 H 11.148409 10.234060 12.384028 11.564571 12.581120 41 H 11.224395 9.493875 12.157797 10.573592 11.867255 42 H 9.172693 8.482678 10.282049 9.669631 10.513955 43 H 2.926504 4.321253 4.262384 5.322703 5.304154 44 H 9.613638 8.111325 10.314312 8.924546 10.002780 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257366 3.059554 4.242084 4.737530 0.000000 36 H 9.989865 2.501010 4.711167 4.534436 1.776647 37 H 9.054056 2.479002 4.849973 4.878903 1.774639 38 H 8.686694 4.034336 2.585391 3.458181 3.474124 39 H 10.530977 4.299393 4.528267 4.585516 3.528656 40 H 13.938369 4.494637 6.149186 4.652196 6.463425 41 H 13.012004 5.787589 6.604602 6.125182 5.557254 42 H 11.782201 4.908981 3.592258 2.550533 6.832415 43 H 6.639448 5.148675 4.663682 5.376074 5.918427 44 H 10.974781 6.969640 4.762682 5.188528 7.113230 45 H 4.582565 6.843810 5.922777 7.083135 6.687620 46 H 4.600574 5.566153 4.424433 5.963673 3.823736 47 H 2.673619 8.956549 7.701506 9.117161 8.181546 48 H 2.675608 8.044569 6.640931 8.301149 6.083962 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136408 4.685587 2.431615 0.000000 40 H 4.968736 6.161684 6.061820 4.950633 0.000000 41 H 4.505097 6.273828 4.788153 2.502343 4.298725 42 H 6.416378 7.182847 4.510508 5.360219 4.660043 43 H 6.816810 5.595015 6.660497 8.341606 9.345375 44 H 7.260883 8.336727 3.672704 4.689564 7.132959 45 H 7.995250 6.722428 7.465115 9.317533 11.187431 46 H 5.528247 4.943712 4.332753 5.999777 9.475929 47 H 9.728054 8.523210 8.816545 10.754366 13.287988 48 H 7.844822 7.220441 6.403060 8.068135 11.905872 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601272 0.000000 44 H 5.831088 4.164493 9.289959 0.000000 45 H 11.663238 9.220927 2.266879 10.095283 0.000000 46 H 8.473791 7.927264 4.788885 7.358961 4.295807 47 H 13.209494 11.097404 4.713988 11.244294 2.455382 48 H 10.516978 10.071857 6.344085 8.886180 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483287 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708077581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3445 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000177 -0.000001409 -0.000001051 2 9 0.000000155 -0.000001110 -0.000000276 3 9 -0.000000098 0.000000410 -0.000000050 4 8 -0.000000058 0.000000560 0.000000184 5 7 -0.000000151 -0.000000555 0.000001415 6 7 0.000000058 -0.000000044 -0.000000522 7 7 -0.000000116 0.000000180 0.000001514 8 7 -0.000000012 -0.000000593 0.000002217 9 7 -0.000000225 0.000001266 -0.000000013 10 6 0.000000054 -0.000000089 0.000000154 11 6 0.000000065 -0.000000082 -0.000000697 12 6 0.000000107 -0.000000659 0.000000519 13 6 -0.000000040 0.000000128 -0.000000154 14 6 0.000000065 0.000000395 -0.000001281 15 6 0.000000183 -0.000000458 -0.000000664 16 6 0.000000020 -0.000000484 0.000000002 17 6 -0.000000112 0.000000788 0.000000152 18 6 0.000000048 -0.000000500 -0.000000745 19 6 0.000000023 -0.000000356 -0.000000191 20 6 -0.000000233 0.000000868 0.000000162 21 6 0.000000008 -0.000000831 0.000001653 22 6 0.000000264 -0.000001130 -0.000000772 23 6 0.000000104 0.000000363 -0.000000051 24 6 0.000000083 -0.000000092 -0.000000538 25 6 -0.000000349 0.000000141 0.000002362 26 6 0.000000214 -0.000000398 -0.000000675 27 6 -0.000000042 0.000000645 -0.000000374 28 6 -0.000000034 -0.000000084 -0.000000534 29 6 -0.000000029 0.000000940 -0.000000077 30 6 -0.000000059 0.000000642 -0.000000329 31 6 -0.000000156 0.000000970 -0.000000121 32 1 0.000000208 -0.000000620 -0.000000910 33 1 0.000000031 -0.000000616 0.000000640 34 1 0.000000079 -0.000001148 0.000000406 35 1 -0.000000027 0.000000901 -0.000001069 36 1 0.000000019 0.000000645 -0.000001261 37 1 0.000000103 0.000000302 -0.000001794 38 1 -0.000000166 0.000000718 0.000000793 39 1 -0.000000160 0.000001211 0.000000277 40 1 0.000000148 -0.000000810 -0.000000274 41 1 -0.000000201 0.000001416 0.000000241 42 1 0.000000033 -0.000001363 0.000001530 43 1 0.000000321 -0.000001564 -0.000000878 44 1 -0.000000288 0.000000457 0.000002656 45 1 0.000000199 -0.000000976 -0.000000778 46 1 -0.000000080 0.000000868 -0.000000228 47 1 0.000000093 -0.000000347 -0.000000571 48 1 -0.000000221 0.000001506 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000039 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 49 DE= -4.41D-11 DEPred=-3.62D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00256 0.00289 0.00355 0.00521 Eigenvalues --- 0.00629 0.00974 0.01286 0.01411 0.01486 Eigenvalues --- 0.01798 0.01896 0.01972 0.02050 0.02062 Eigenvalues --- 0.02126 0.02132 0.02153 0.02165 0.02173 Eigenvalues --- 0.02183 0.02197 0.02202 0.02220 0.02232 Eigenvalues --- 0.02244 0.02262 0.02267 0.02272 0.02299 Eigenvalues --- 0.02465 0.02507 0.02580 0.02896 0.03902 Eigenvalues --- 0.04850 0.04898 0.05519 0.05610 0.05676 Eigenvalues --- 0.05696 0.05845 0.06181 0.06545 0.06712 Eigenvalues --- 0.06967 0.08206 0.08357 0.09335 0.12531 Eigenvalues --- 0.14610 0.15211 0.15257 0.15971 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16037 0.16085 0.16206 0.16888 0.17660 Eigenvalues --- 0.17822 0.18809 0.19974 0.21901 0.22050 Eigenvalues --- 0.22669 0.22751 0.23296 0.24023 0.24084 Eigenvalues --- 0.24273 0.24622 0.24765 0.24936 0.25023 Eigenvalues --- 0.25068 0.25690 0.25834 0.26383 0.27124 Eigenvalues --- 0.27376 0.28382 0.29339 0.30406 0.30951 Eigenvalues --- 0.32428 0.33088 0.33619 0.34441 0.34487 Eigenvalues --- 0.34519 0.34596 0.34809 0.34971 0.35192 Eigenvalues --- 0.35396 0.35418 0.35454 0.35487 0.35526 Eigenvalues --- 0.35585 0.35634 0.35708 0.36018 0.36078 Eigenvalues --- 0.36227 0.41306 0.41680 0.42400 0.42814 Eigenvalues --- 0.43109 0.44280 0.44822 0.45530 0.46240 Eigenvalues --- 0.46633 0.47034 0.47490 0.47537 0.47715 Eigenvalues --- 0.48355 0.48639 0.49452 0.50462 0.52251 Eigenvalues --- 0.53084 0.54098 0.55567 0.56614 0.61064 Eigenvalues --- 0.63216 0.67561 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.61929558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03233295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 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1.13463 D48 -3.08908 0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05977 -0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99973 -0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02159 0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11832 -0.00000 0.00000 0.00000 0.00000 -3.11832 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D63 1.93801 -0.00000 0.00000 -0.00000 -0.00000 1.93801 D64 -1.23222 -0.00000 0.00000 0.00000 0.00000 -1.23221 D65 -2.16752 -0.00000 0.00000 -0.00000 -0.00000 -2.16752 D66 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0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.548271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730757 2.573130 2 9 0 -3.567915 -1.090235 1.752929 3 9 0 -7.014348 -1.105421 -1.411756 4 8 0 -0.869917 0.259120 -1.274027 5 7 0 -2.106305 2.040715 0.703485 6 7 0 1.543501 -1.027871 0.242232 7 7 0 -1.797461 2.734073 -0.414084 8 7 0 -3.462430 3.760855 0.708606 9 7 0 8.630856 0.988201 -1.660696 10 6 0 -1.555182 -0.221017 -0.146506 11 6 0 -0.890259 -1.574981 0.260686 12 6 0 -1.417048 0.802580 1.005376 13 6 0 -3.035683 -0.462140 -0.472678 14 6 0 -0.804279 -2.529805 -0.933122 15 6 0 0.472515 -1.397062 0.874953 16 6 0 -3.968320 -0.881653 0.476789 17 6 0 -3.517375 -0.273628 -1.770357 18 6 0 2.644711 -0.978640 1.067316 19 6 0 -5.305812 -1.104432 0.193777 20 6 0 -4.851176 -0.484626 -2.105996 21 6 0 -3.101084 2.664941 1.355275 22 6 0 2.396619 -1.327562 2.372466 23 6 0 -5.725536 -0.896825 -1.112145 24 6 0 3.938126 -0.566814 0.502324 25 6 0 -2.640842 3.753588 -0.366380 26 6 0 5.121908 -0.608967 1.254160 27 6 0 3.997755 -0.117113 -0.824974 28 6 0 6.328513 -0.209918 0.703459 29 6 0 5.199921 0.283622 -1.386356 30 6 0 6.375433 0.240842 -0.624069 31 6 0 7.618764 0.652832 -1.196237 32 1 0 -1.537151 -2.017066 1.025083 33 1 0 -0.355836 1.022706 1.147673 34 1 0 -1.831615 0.413283 1.935267 35 1 0 -0.144043 -2.117014 -1.697072 36 1 0 -1.793261 -2.690969 -1.369768 37 1 0 -0.407323 -3.496453 -0.612096 38 1 0 -1.048427 1.217793 -1.335573 39 1 0 -2.809547 0.040321 -2.529203 40 1 0 -5.992639 -1.428037 0.966597 41 1 0 -5.212720 -0.335070 -3.117051 42 1 0 -3.517936 2.295154 2.281820 43 1 0 3.079458 -1.364572 3.209117 44 1 0 -2.653861 4.514883 -1.134198 45 1 0 5.107752 -0.963771 2.279580 46 1 0 3.082843 -0.086530 -1.406090 47 1 0 7.238765 -0.247394 1.292423 48 1 0 5.236082 0.631651 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083345 3.611161 6.201718 2.934841 0.000000 6 N 2.562673 5.330354 8.716564 3.127295 4.790622 7 N 5.942569 4.738753 6.553852 2.779430 1.350959 8 N 7.164026 4.963347 6.386916 4.786868 2.190430 9 N 9.355745 12.836774 15.786629 9.536549 11.044626 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961050 6.388487 2.406320 1.448859 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389282 2.810449 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300933 16 C 5.226465 1.353649 3.590956 3.737221 3.472568 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251339 9.972928 4.400744 5.641013 19 C 6.530435 2.334832 2.344533 4.867328 4.515373 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804919 6.098010 4.204677 1.343158 22 C 1.713465 6.001318 10.145738 5.146332 5.865758 23 C 7.491585 3.591850 1.339521 4.993941 5.002448 24 C 3.981114 7.627492 11.131509 5.191808 6.585956 25 C 7.083210 5.367826 6.620449 4.021357 2.089085 26 C 4.708441 8.717420 12.435525 6.561042 7.718233 27 C 4.974111 8.051827 11.071923 4.902798 6.652214 28 C 6.082935 9.990778 13.539129 7.479830 8.729920 29 C 6.292521 9.413689 12.293025 6.070927 7.799727 30 C 6.769717 10.309804 13.480324 7.274468 8.771649 31 C 8.195135 11.699473 14.739942 8.498163 10.005605 32 H 2.771162 2.347931 6.063742 3.303351 4.110103 33 H 3.289651 3.892082 7.444151 2.590748 2.073110 34 H 3.410935 2.304029 6.353720 3.353833 2.059436 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932300 5.456691 3.092694 5.175443 37 H 3.819360 4.623048 7.071724 3.841416 5.939488 38 H 5.213689 4.605829 6.402761 0.977092 2.440095 39 H 6.464825 4.493321 4.499085 2.320669 3.866057 40 H 6.931582 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869566 3.426818 6.118114 4.878677 2.132741 43 H 2.448618 6.810529 11.104258 6.191326 6.690763 44 H 8.018334 6.370898 7.118898 4.616658 3.130240 45 H 4.440945 8.692557 12.672464 7.060886 7.972053 46 H 4.900067 7.430976 10.148470 3.970042 5.991889 47 H 6.784565 10.849275 14.532723 8.520208 9.639119 48 H 7.115455 9.891046 12.413444 6.222537 8.100031 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646685 12.631262 0.000000 10 C 3.225519 2.977054 4.497123 10.368721 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428178 4.405818 11.816218 1.535060 14 C 3.024786 5.381841 7.023776 10.095916 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518747 4.310424 4.675740 12.915279 2.578404 17 C 5.498351 3.720731 4.735538 12.214080 2.547520 18 C 1.376899 5.975924 7.738776 6.866182 4.436943 19 C 6.849912 5.235660 5.228204 14.214391 3.868260 20 C 6.833827 4.748449 5.279650 13.569551 3.843523 21 C 6.037210 2.198828 1.322792 12.228899 3.601932 22 C 2.314201 6.469316 7.936553 7.777845 4.815226 23 C 7.395296 5.394486 5.489149 14.490004 4.333707 24 C 2.452437 6.680764 8.575517 5.396151 5.542291 25 C 6.382906 1.324001 1.353016 11.677920 4.126074 26 C 3.742255 7.863626 9.647996 4.833224 6.833440 27 C 2.826972 6.471678 8.546628 4.835885 5.595197 28 C 4.876281 8.714783 10.565492 3.510769 7.929390 29 C 4.212092 7.477524 9.566417 3.513263 6.886458 30 C 5.070274 8.547309 10.533283 2.592311 7.958394 31 C 6.465507 9.675155 11.665380 1.162981 9.275066 32 H 3.328931 4.971145 6.098461 10.937706 2.144467 33 H 2.938056 2.728762 4.164272 9.415348 2.158745 34 H 4.041621 3.302527 3.920522 11.078122 2.193748 35 H 2.791941 5.283265 7.165774 9.308197 2.826725 36 H 4.061825 5.508578 6.980816 11.058172 2.766535 37 H 3.260289 6.386795 7.984137 10.143982 3.501834 38 H 3.774993 1.925953 4.058724 9.687463 1.934130 39 H 5.269812 3.571322 4.975141 11.512411 2.705360 40 H 7.581441 6.068687 5.778678 15.052824 4.731482 41 H 7.577023 5.328195 5.871607 13.982726 4.713250 42 H 6.389097 3.228093 2.150899 12.839187 4.010023 43 H 3.357817 7.328765 8.678643 7.750396 5.835050 44 H 7.087632 2.103157 2.149015 11.834675 4.960985 45 H 4.105944 8.283226 9.911512 5.634557 7.129676 46 H 2.443903 5.723394 7.881301 5.656883 4.807902 47 H 5.843635 9.667196 11.442135 3.490778 8.910933 48 H 4.841596 7.608403 9.757170 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674546 4.435591 5.908065 4.278247 2.220476 19 C 4.441058 4.406571 2.451568 4.854419 5.825693 20 C 4.741194 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622751 6.123517 5.431500 22 C 3.914640 4.577172 6.193037 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550332 7.042414 5.329563 3.583102 25 C 5.643704 3.476756 4.235512 6.570783 6.145168 26 C 6.169791 6.694199 8.339653 6.602538 4.730935 27 C 5.215047 5.789310 7.050702 5.375156 4.117686 28 C 7.360035 7.817290 9.441138 7.677044 5.977578 29 C 6.577039 7.055067 8.319624 6.646142 5.503324 30 C 7.541239 7.980814 9.438549 7.701965 6.306682 31 C 8.915674 9.301367 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465816 4.141393 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177056 3.549554 1.090838 2.741129 36 H 2.172377 4.241195 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405894 2.741524 3.777045 3.746619 39 H 3.751846 3.874705 2.129061 3.629617 4.942295 40 H 5.153076 5.090500 3.427544 5.633996 6.465878 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927149 6.401563 5.615642 43 H 4.949361 5.456334 7.194786 5.796492 3.499361 44 H 6.491720 4.459672 5.035291 7.286220 6.982979 45 H 6.358117 6.878707 8.610580 6.908403 4.862729 46 H 4.558417 5.182152 6.200702 4.615518 3.706003 47 H 8.301084 8.723986 10.427175 8.651763 6.875911 48 H 7.039284 7.482028 8.566477 6.976512 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310227 6.809755 4.518636 4.996298 22 C 6.656191 7.297198 1.373577 8.007741 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894752 4.354071 7.237855 5.569219 5.086679 26 C 9.127481 9.159550 2.511588 10.493199 10.524662 27 C 8.107864 7.575976 2.480669 9.411111 8.948725 28 C 10.321210 10.152110 3.780705 11.679788 11.530567 29 C 9.427927 8.743525 3.760706 10.714193 10.106070 30 C 10.462557 9.972277 4.273898 11.786862 11.347210 31 C 11.807378 11.189349 5.703208 13.117346 12.554716 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893013 4.128593 4.767419 4.172085 5.124042 35 H 4.569123 3.844842 4.088383 5.589677 4.998902 36 H 3.378502 2.996094 5.344815 4.159301 3.841982 37 H 4.550115 4.626078 4.298222 5.510571 5.572314 38 H 4.027171 2.917032 4.923156 5.084975 4.237061 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681452 4.797789 7.083147 4.371911 5.362615 43 H 7.574298 8.336877 2.219293 8.914746 9.587476 44 H 5.783224 4.907157 7.943571 6.353979 5.546862 45 H 9.253749 9.553591 2.745246 10.621331 10.892342 46 H 7.341414 6.612910 2.665624 8.600304 7.974774 47 H 11.254612 11.183731 4.657330 12.621725 12.560741 48 H 9.765437 8.823601 4.628496 10.997381 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065775 8.848585 0.000000 24 C 7.792448 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630084 7.918544 0.000000 26 C 8.851344 3.032192 11.106272 1.402987 9.050874 27 C 7.930122 3.775242 9.758729 1.402679 7.698286 28 C 9.879625 4.415258 12.209355 2.425239 9.864242 29 C 9.060569 4.958141 10.992463 2.425382 8.634731 30 C 9.979902 5.222076 12.164125 2.803843 9.679824 31 C 11.201516 6.627851 13.434242 4.233172 10.750017 32 H 4.947333 4.214903 4.833762 5.688160 6.037778 33 H 3.205686 3.820980 6.133926 4.623976 3.869280 34 H 2.649134 4.593435 5.115244 6.025265 4.136432 35 H 6.397500 4.862030 5.743175 4.889229 6.516803 36 H 6.149962 5.780856 4.329908 6.392618 6.577043 37 H 7.006403 4.633982 5.940665 5.357951 7.590263 38 H 3.680802 5.665398 5.137789 5.606103 3.147281 39 H 4.697104 7.280223 3.374801 7.422254 4.300537 40 H 5.026393 8.506834 2.162106 9.978845 6.313526 41 H 5.784528 9.435141 2.144341 9.843351 5.558586 42 H 1.081201 6.936444 5.155699 8.182318 3.147903 43 H 7.607418 1.080565 9.819369 2.949653 8.467678 44 H 3.133651 8.481639 6.222720 8.482696 1.081334 45 H 9.022577 2.737008 11.352022 2.164310 9.449619 46 H 7.310040 4.035908 8.850453 2.145745 6.970515 47 H 10.742352 5.077364 13.201393 3.408886 10.787313 48 H 9.372557 5.899550 11.143892 3.409092 8.716785 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076999 7.516405 8.392070 33 H 5.716587 4.913683 6.811550 6.150934 7.004310 34 H 7.061188 6.471615 8.276075 7.777691 8.598579 35 H 6.222074 4.681308 7.161951 5.866646 7.015296 36 H 7.683703 6.360614 8.741688 7.599544 8.710864 37 H 6.510981 5.556074 7.609434 6.806587 7.744243 38 H 6.936627 5.244677 7.785580 6.317998 7.521593 39 H 8.811548 7.019156 9.696230 8.094249 9.382623 40 H 11.148396 10.234072 12.384016 11.564582 12.581120 41 H 11.224394 9.493891 12.157797 10.573607 11.867263 42 H 9.172617 8.482736 10.281983 9.669685 10.513950 43 H 2.926499 4.321263 4.262383 5.322713 5.304160 44 H 9.613567 8.111412 10.314251 8.924631 10.002790 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263548 0.000000 34 H 9.958582 2.611846 1.780344 0.000000 35 H 8.257363 3.059554 4.242083 4.737529 0.000000 36 H 9.989862 2.501010 4.711166 4.534436 1.776647 37 H 9.054052 2.479002 4.849973 4.878903 1.774639 38 H 8.686702 4.034336 2.585392 3.458181 3.474123 39 H 10.530985 4.299394 4.528266 4.585515 3.528661 40 H 13.938371 4.494636 6.149185 4.652194 6.463428 41 H 13.012012 5.787590 6.604601 6.125180 5.557261 42 H 11.782198 4.908986 3.592254 2.550533 6.832420 43 H 6.639455 5.148673 4.663678 5.376067 5.918430 44 H 10.974795 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843824 5.922677 7.083053 6.687681 46 H 4.600573 5.566140 4.424548 5.963755 3.823653 47 H 2.673619 8.956557 7.701433 9.117100 8.181589 48 H 2.675608 8.044558 6.641013 8.301212 6.083905 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685590 2.431612 0.000000 40 H 4.968740 6.161686 6.061819 4.950633 0.000000 41 H 4.505103 6.273834 4.788150 2.502343 4.298725 42 H 6.416387 7.182853 4.510512 5.360227 4.660056 43 H 6.816811 5.595017 6.660499 8.341608 9.345366 44 H 7.260883 8.336728 3.672706 4.689560 7.132957 45 H 7.995307 6.722523 7.465058 9.317522 11.187410 46 H 5.528184 4.943608 4.332854 5.999812 9.475952 47 H 9.728094 8.523275 8.816501 10.754356 13.287969 48 H 7.844772 7.220362 6.403134 8.068163 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480481 7.601255 0.000000 44 H 5.831081 4.164493 9.289957 0.000000 45 H 11.663234 9.220797 2.266860 10.095155 0.000000 46 H 8.473814 7.927382 4.788897 7.359124 4.295808 47 H 13.209490 11.097300 4.713982 11.244190 2.455380 48 H 10.516999 10.071956 6.344098 8.886327 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706089125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000003 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3459 3163. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2301 2163. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000211 -0.000001219 -0.000000927 2 9 0.000000136 -0.000001117 -0.000000315 3 9 -0.000000066 0.000000410 -0.000000040 4 8 -0.000000128 0.000000584 0.000000154 5 7 -0.000000022 -0.000000598 0.000001415 6 7 0.000000196 0.000000007 -0.000000690 7 7 -0.000000085 0.000000174 0.000001588 8 7 -0.000000048 -0.000000471 0.000002244 9 7 -0.000000097 0.000001304 -0.000000064 10 6 0.000000052 0.000000005 0.000000133 11 6 0.000000100 -0.000000282 -0.000000723 12 6 0.000000034 -0.000000589 0.000000596 13 6 -0.000000025 0.000000126 -0.000000070 14 6 0.000000038 0.000000446 -0.000001255 15 6 0.000000085 -0.000000512 -0.000000620 16 6 0.000000009 -0.000000472 -0.000000057 17 6 -0.000000110 0.000000768 0.000000157 18 6 0.000000010 -0.000000438 -0.000000679 19 6 0.000000124 -0.000000355 -0.000000110 20 6 -0.000000170 0.000000881 0.000000153 21 6 -0.000000061 -0.000000923 0.000001645 22 6 0.000000285 -0.000001237 -0.000000814 23 6 -0.000000002 0.000000345 -0.000000089 24 6 0.000000034 -0.000000073 -0.000000554 25 6 -0.000000384 0.000000121 0.000002290 26 6 0.000000147 -0.000000468 -0.000000585 27 6 -0.000000090 0.000000637 -0.000000306 28 6 0.000000106 -0.000000134 -0.000000441 29 6 -0.000000166 0.000001011 -0.000000193 30 6 -0.000000028 0.000000627 -0.000000289 31 6 -0.000000197 0.000000969 -0.000000107 32 1 0.000000169 -0.000000625 -0.000000949 33 1 0.000000006 -0.000000624 0.000000626 34 1 0.000000132 -0.000001124 0.000000379 35 1 -0.000000012 0.000000902 -0.000001091 36 1 0.000000034 0.000000654 -0.000001251 37 1 0.000000105 0.000000314 -0.000001774 38 1 -0.000000146 0.000000643 0.000000816 39 1 -0.000000165 0.000001202 0.000000273 40 1 0.000000124 -0.000000809 -0.000000290 41 1 -0.000000211 0.000001412 0.000000233 42 1 0.000000055 -0.000001383 0.000001515 43 1 0.000000285 -0.000001592 -0.000000918 44 1 -0.000000272 0.000000455 0.000002642 45 1 0.000000200 -0.000001011 -0.000000866 46 1 -0.000000080 0.000000902 -0.000000203 47 1 0.000000103 -0.000000372 -0.000000601 48 1 -0.000000212 0.000001534 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000723 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 0.000000037 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 50 DE= -1.36D-11 DEPred=-2.55D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00125 0.00271 0.00296 0.00365 0.00513 Eigenvalues --- 0.00614 0.00972 0.01293 0.01406 0.01486 Eigenvalues --- 0.01797 0.01892 0.01962 0.02049 0.02062 Eigenvalues --- 0.02126 0.02130 0.02150 0.02163 0.02173 Eigenvalues --- 0.02181 0.02194 0.02202 0.02219 0.02232 Eigenvalues --- 0.02244 0.02261 0.02269 0.02286 0.02313 Eigenvalues --- 0.02469 0.02509 0.02581 0.02894 0.03895 Eigenvalues --- 0.04835 0.04890 0.05519 0.05608 0.05675 Eigenvalues --- 0.05697 0.05844 0.06180 0.06538 0.06702 Eigenvalues --- 0.06970 0.08192 0.08351 0.09329 0.12482 Eigenvalues --- 0.14521 0.15068 0.15260 0.15970 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16040 0.16089 0.16202 0.16877 0.17685 Eigenvalues --- 0.17796 0.18804 0.20093 0.21948 0.22050 Eigenvalues --- 0.22675 0.22741 0.23262 0.23976 0.24084 Eigenvalues --- 0.24239 0.24617 0.24784 0.24936 0.25024 Eigenvalues --- 0.25065 0.25719 0.25829 0.26346 0.27101 Eigenvalues --- 0.27374 0.28382 0.29351 0.30417 0.30908 Eigenvalues --- 0.32423 0.33072 0.33648 0.34441 0.34488 Eigenvalues --- 0.34520 0.34572 0.34812 0.34926 0.35175 Eigenvalues --- 0.35396 0.35418 0.35447 0.35486 0.35525 Eigenvalues --- 0.35582 0.35634 0.35706 0.36018 0.36052 Eigenvalues --- 0.36249 0.41280 0.41688 0.42381 0.42802 Eigenvalues --- 0.43099 0.44297 0.44761 0.45522 0.46233 Eigenvalues --- 0.46628 0.46980 0.47489 0.47536 0.47670 Eigenvalues --- 0.48346 0.48625 0.49446 0.50441 0.52239 Eigenvalues --- 0.53104 0.54089 0.55484 0.56594 0.61054 Eigenvalues --- 0.63199 0.67470 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.23410239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50063 0.49937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 -0.00000 0.00000 -0.00000 2.59568 R33 2.77844 0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 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1.85509 A18 1.91881 -0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 0.00000 1.87316 A21 1.94741 -0.00000 -0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 0.00000 1.87762 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 -0.00000 0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 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1.92850 A55 2.14415 -0.00000 -0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 -0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 -0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 -0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 -0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 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0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 -0.00000 0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99089 -0.00000 -0.00000 0.00000 -0.00000 -0.99090 D11 1.09354 -0.00000 -0.00000 0.00000 -0.00000 1.09354 D12 -3.12849 -0.00000 -0.00000 0.00000 -0.00000 -3.12849 D13 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 D14 -2.08763 -0.00000 -0.00001 0.00000 -0.00000 -2.08763 D15 -0.02647 -0.00000 -0.00001 0.00000 -0.00000 -0.02647 D16 -0.00550 -0.00000 -0.00000 0.00000 -0.00000 -0.00550 D17 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 -0.00000 0.00000 -3.11081 D19 0.03747 0.00000 0.00000 -0.00000 0.00000 0.03747 D20 -0.00657 0.00000 0.00000 0.00000 0.00000 -0.00657 D21 -3.12136 0.00000 0.00000 0.00000 0.00000 -3.12136 D22 0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D23 -3.13377 -0.00000 0.00000 0.00000 0.00000 -3.13376 D24 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D25 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D30 -0.90783 0.00000 -0.00000 0.00000 0.00000 -0.90783 D31 1.25810 0.00000 -0.00000 0.00000 0.00000 1.25810 D32 -2.97603 0.00000 -0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 -0.00000 -0.00000 0.00000 0.00000 -0.81215 D35 1.23691 0.00000 -0.00000 0.00000 0.00000 1.23691 D36 1.18837 -0.00000 -0.00000 0.00000 0.00000 1.18837 D37 -2.92889 -0.00000 -0.00000 0.00000 -0.00000 -2.92889 D38 -0.87983 0.00000 -0.00000 0.00000 0.00000 -0.87983 D39 1.16345 -0.00000 -0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 0.00000 0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 -0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01369 0.00000 0.00001 0.00000 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00001 0.00000 0.00001 -3.12863 D105 3.13690 -0.00000 -0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 -0.00001 -0.00000 -0.00001 3.13119 D112 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.927219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730751 2.573138 2 9 0 -3.567916 -1.090224 1.752935 3 9 0 -7.014349 -1.105427 -1.411750 4 8 0 -0.869917 0.259109 -1.274030 5 7 0 -2.106302 2.040718 0.703471 6 7 0 1.543500 -1.027871 0.242237 7 7 0 -1.797454 2.734070 -0.414101 8 7 0 -3.462425 3.760859 0.708579 9 7 0 8.630850 0.988220 -1.660691 10 6 0 -1.555182 -0.221020 -0.146506 11 6 0 -0.890260 -1.574982 0.260694 12 6 0 -1.417047 0.802584 1.005370 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529813 -0.933108 15 6 0 0.472515 -1.397060 0.874960 16 6 0 -3.968321 -0.881650 0.476793 17 6 0 -3.517374 -0.273639 -1.770356 18 6 0 2.644711 -0.978641 1.067319 19 6 0 -5.305812 -1.104429 0.193783 20 6 0 -4.851176 -0.484639 -2.105995 21 6 0 -3.101082 2.664948 1.355255 22 6 0 2.396622 -1.327561 2.372470 23 6 0 -5.725536 -0.896830 -1.112141 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640834 3.753586 -0.366405 26 6 0 5.121917 -0.609025 1.254141 27 6 0 3.997742 -0.117053 -0.824953 28 6 0 6.328522 -0.209971 0.703441 29 6 0 5.199907 0.283687 -1.386334 30 6 0 6.375429 0.240851 -0.624065 31 6 0 7.618759 0.652846 -1.196233 32 1 0 -1.537152 -2.017063 1.025094 33 1 0 -0.355835 1.022709 1.147667 34 1 0 -1.831614 0.413293 1.935263 35 1 0 -0.144043 -2.117027 -1.697060 36 1 0 -1.793263 -2.690978 -1.369754 37 1 0 -0.407326 -3.496460 -0.612076 38 1 0 -1.048424 1.217783 -1.335581 39 1 0 -2.809546 0.040304 -2.529204 40 1 0 -5.992641 -1.428029 0.966605 41 1 0 -5.212719 -0.335089 -3.117051 42 1 0 -3.517937 2.295167 2.281801 43 1 0 3.079461 -1.364565 3.209120 44 1 0 -2.653851 4.514876 -1.134226 45 1 0 5.107770 -0.963883 2.279543 46 1 0 3.082822 -0.086427 -1.406053 47 1 0 7.238782 -0.247494 1.292390 48 1 0 5.236059 0.631764 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083350 3.611162 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790618 7 N 5.942573 4.738756 6.553856 2.779430 1.350959 8 N 7.164032 4.963348 6.386917 4.786866 2.190430 9 N 9.355744 12.836771 15.786627 9.536545 11.044612 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915045 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965357 3.804919 6.098008 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146335 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191806 6.585953 25 C 7.083214 5.367828 6.620452 4.021356 2.089085 26 C 4.708440 8.717428 12.435528 6.561051 7.718259 27 C 4.974109 8.051817 11.071918 4.902782 6.652173 28 C 6.082935 9.990784 13.539131 7.479836 8.729940 29 C 6.292520 9.413679 12.293019 6.070912 7.799687 30 C 6.769715 10.309802 13.480322 7.274464 8.771638 31 C 8.195134 11.699470 14.739940 8.498159 10.005592 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289656 3.892083 7.444152 2.590749 2.073110 34 H 3.410941 2.304029 6.353719 3.353833 2.059436 35 H 4.378510 4.967866 6.950240 2.520291 5.186506 36 H 4.785718 3.932301 5.456691 3.092692 5.175442 37 H 3.819357 4.623049 7.071724 3.841415 5.939488 38 H 5.213691 4.605830 6.402762 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869575 3.426817 6.118110 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191328 6.690767 44 H 8.018338 6.370900 7.118903 4.616657 3.130240 45 H 4.440945 8.692572 12.672468 7.060902 7.972106 46 H 4.900066 7.430958 10.148461 3.970009 5.991815 47 H 6.784565 10.849286 14.532727 8.520220 9.639156 48 H 7.115454 9.891030 12.413435 6.222514 8.099968 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610275 10.646667 12.631242 0.000000 10 C 3.225517 2.977055 4.497122 10.368716 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563393 2.426982 3.608746 10.397239 1.547147 13 C 4.669054 3.428181 4.405818 11.816215 1.535060 14 C 3.024787 5.381841 7.023775 10.095921 2.552081 15 C 1.297555 4.886785 6.489650 8.870035 2.556955 16 C 5.518746 4.310427 4.675741 12.915276 2.578405 17 C 5.498349 3.720735 4.735538 12.214077 2.547520 18 C 1.376898 5.975922 7.738776 6.866181 4.436943 19 C 6.849912 5.235664 5.228205 14.214388 3.868260 20 C 6.833826 4.748453 5.279650 13.569549 3.843523 21 C 6.037207 2.198828 1.322792 12.228884 3.601931 22 C 2.314201 6.469319 7.936559 7.777843 4.815229 23 C 7.395295 5.394490 5.489150 14.490002 4.333707 24 C 2.452437 6.680758 8.575513 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677898 4.126075 26 C 3.742253 7.863651 9.648029 4.833224 6.833449 27 C 2.826975 6.471630 8.546579 4.835885 5.595182 28 C 4.876280 8.714801 10.565518 3.510769 7.929396 29 C 4.212094 7.477477 9.566366 3.513262 6.886445 30 C 5.070274 8.547294 10.533270 2.592311 7.958391 31 C 6.465507 9.675138 11.665363 1.162981 9.275062 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938052 2.728761 4.164273 9.415337 2.158745 34 H 4.041619 3.302527 3.920523 11.078114 2.193748 35 H 2.791941 5.283265 7.165773 9.308202 2.826725 36 H 4.061825 5.508578 6.980815 11.058177 2.766534 37 H 3.260292 6.386795 7.984137 10.143992 3.501833 38 H 3.774988 1.925953 4.058722 9.687453 1.934129 39 H 5.269809 3.571325 4.975140 11.512408 2.705360 40 H 7.581441 6.068691 5.778679 15.052821 4.731482 41 H 7.577021 5.328199 5.871607 13.982723 4.713250 42 H 6.389096 3.228093 2.150899 12.839174 4.010022 43 H 3.357817 7.328767 8.678649 7.750392 5.835052 44 H 7.087626 2.103157 2.149015 11.834650 4.960986 45 H 4.105939 8.283278 9.911577 5.634558 7.129691 46 H 2.443909 5.723309 7.881214 5.656883 4.807875 47 H 5.843633 9.667233 11.442183 3.490778 8.910944 48 H 4.841600 7.608328 9.757089 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435592 5.908064 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550330 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169788 6.694220 8.339659 6.602522 4.730932 27 C 5.215050 5.789279 7.050692 5.375177 4.117687 28 C 7.360033 7.817305 9.441143 7.677032 5.977576 29 C 6.577042 7.055039 8.319614 6.646161 5.503326 30 C 7.541239 7.980807 9.438546 7.701968 6.306682 31 C 8.915675 9.301358 10.737033 9.008116 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401563 5.615643 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459672 5.035293 7.286220 6.982978 45 H 6.358110 6.878747 8.610591 6.908372 4.862724 46 H 4.558423 5.182096 6.200683 4.615558 3.706007 47 H 8.301080 8.724013 10.427184 8.651743 6.875909 48 H 7.039289 7.481984 8.566461 6.976542 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809757 4.518635 4.996296 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264697 9.168528 25 C 4.894754 4.354072 7.237853 5.569222 5.086682 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107854 7.575967 2.480669 9.411103 8.948717 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427918 8.743516 3.760706 10.714185 10.106063 30 C 10.462555 9.972274 4.273898 11.786860 11.347208 31 C 11.807375 11.189346 5.703207 13.117344 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172084 5.124042 35 H 4.569124 3.844843 4.088381 5.589678 4.998902 36 H 3.378503 2.996093 5.344814 4.159301 3.841981 37 H 4.550115 4.626077 4.298221 5.510571 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797786 7.083150 4.371908 5.362611 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783227 4.907160 7.943569 6.353983 5.546866 45 H 9.253761 9.553598 2.745245 10.621340 10.892347 46 H 7.341397 6.612894 2.665625 8.600290 7.974762 47 H 11.254621 11.183738 4.657330 12.621732 12.560746 48 H 9.765423 8.823587 4.628496 10.997370 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792446 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630087 7.918538 0.000000 26 C 8.851376 3.032192 11.106276 1.402987 9.050904 27 C 7.930078 3.775239 9.758722 1.402679 7.698234 28 C 9.879649 4.415258 12.209358 2.425239 9.864265 29 C 9.060526 4.958138 10.992456 2.425382 8.634678 30 C 9.979891 5.222074 12.164123 2.803842 9.679809 31 C 11.201502 6.627849 13.434239 4.233171 10.749999 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820985 6.133926 4.623974 3.869280 34 H 2.649134 4.593441 5.115244 6.025264 4.136433 35 H 6.397499 4.862027 5.743176 4.889228 6.516802 36 H 6.149960 5.780855 4.329908 6.392618 6.577043 37 H 7.006402 4.633979 5.940665 5.357953 7.590262 38 H 3.680800 5.665400 5.137790 5.606100 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026393 8.506837 2.162106 9.978845 6.313529 41 H 5.784527 9.435142 2.144341 9.843349 5.558588 42 H 1.081201 6.936453 5.155695 8.182317 3.147902 43 H 7.607425 1.080565 9.819371 2.949652 8.467681 44 H 3.133651 8.481643 6.222725 8.482689 1.081334 45 H 9.022638 2.737010 11.352028 2.164310 9.449679 46 H 7.309964 4.035905 8.850441 2.145746 6.970425 47 H 10.742396 5.077365 13.201399 3.408886 10.787356 48 H 9.372488 5.899547 11.143882 3.409092 8.716701 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392071 33 H 5.716613 4.913646 6.811568 6.150900 7.004302 34 H 7.061208 6.471588 8.276090 7.777666 8.598573 35 H 6.222057 4.681330 7.161938 5.866666 7.015299 36 H 7.683688 6.360632 8.741677 7.599561 8.710867 37 H 6.510958 5.556107 7.609417 6.806617 7.744250 38 H 6.936642 5.244647 7.785591 6.317970 7.521585 39 H 8.811552 7.019146 9.696233 8.094240 9.382619 40 H 11.148401 10.234065 12.384021 11.564575 12.581119 41 H 11.224396 9.493885 12.157798 10.573601 11.867260 42 H 9.172649 8.482697 10.282008 9.669646 10.513941 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613596 8.111356 10.314273 8.924574 10.002772 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320145 3.263548 0.000000 34 H 9.958575 2.611847 1.780344 0.000000 35 H 8.257367 3.059554 4.242083 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479002 4.849972 4.878904 1.774639 38 H 8.686693 4.034336 2.585392 3.458180 3.474123 39 H 10.530982 4.299393 4.528266 4.585514 3.528661 40 H 13.938368 4.494637 6.149186 4.652194 6.463430 41 H 13.012010 5.787590 6.604601 6.125179 5.557262 42 H 11.782187 4.908986 3.592256 2.550534 6.832419 43 H 6.639451 5.148674 4.663681 5.376072 5.918427 44 H 10.974773 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843816 5.922725 7.083093 6.687649 46 H 4.600573 5.566147 4.424481 5.963707 3.823699 47 H 2.673619 8.956553 7.701465 9.117127 8.181568 48 H 2.675608 8.044564 6.640961 8.301172 6.083938 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968741 6.161687 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360224 4.660053 43 H 6.816810 5.595015 6.660500 8.341608 9.345370 44 H 7.260883 8.336727 3.672705 4.689563 7.132961 45 H 7.995279 6.722476 7.465086 9.317529 11.187420 46 H 5.528219 4.943668 4.332797 5.999795 9.475939 47 H 9.728075 8.523246 8.816521 10.754362 13.287977 48 H 7.844801 7.220410 6.403090 8.068149 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831086 4.164493 9.289960 0.000000 45 H 11.663237 9.220859 2.266870 10.095216 0.000000 46 H 8.473804 7.927312 4.788891 7.359028 4.295808 47 H 13.209493 11.097344 4.713985 11.244235 2.455381 48 H 10.516990 10.071893 6.344091 8.886235 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707500911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2303 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000309 -0.000001396 -0.000000952 2 9 0.000000161 -0.000001105 -0.000000326 3 9 -0.000000136 0.000000405 -0.000000066 4 8 -0.000000128 0.000000701 0.000000277 5 7 -0.000000149 -0.000000236 0.000001184 6 7 -0.000000015 -0.000000092 -0.000000667 7 7 -0.000000267 0.000000005 0.000001783 8 7 -0.000000369 -0.000000490 0.000002447 9 7 -0.000000163 0.000001277 -0.000000035 10 6 -0.000000097 0.000000007 0.000000046 11 6 0.000000060 -0.000000191 -0.000000731 12 6 0.000000005 -0.000000540 0.000000609 13 6 -0.000000111 0.000000071 -0.000000039 14 6 0.000000043 0.000000450 -0.000001254 15 6 0.000000142 -0.000000413 -0.000000712 16 6 0.000000212 -0.000000408 -0.000000213 17 6 -0.000000010 0.000000768 0.000000307 18 6 0.000000102 -0.000000491 -0.000000634 19 6 0.000000080 -0.000000373 -0.000000102 20 6 -0.000000072 0.000000912 0.000000088 21 6 0.000000176 -0.000001158 0.000001758 22 6 0.000000184 -0.000001138 -0.000000741 23 6 -0.000000034 0.000000315 -0.000000009 24 6 0.000000122 -0.000000094 -0.000000501 25 6 0.000000112 -0.000000017 0.000002053 26 6 0.000000223 -0.000000408 -0.000000611 27 6 -0.000000034 0.000000638 -0.000000397 28 6 0.000000053 -0.000000002 -0.000000713 29 6 0.000000128 0.000000971 -0.000000085 30 6 0.000000048 0.000000649 -0.000000312 31 6 -0.000000437 0.000000886 0.000000002 32 1 0.000000186 -0.000000626 -0.000000930 33 1 -0.000000003 -0.000000651 0.000000622 34 1 0.000000139 -0.000001118 0.000000369 35 1 -0.000000033 0.000000881 -0.000001061 36 1 0.000000050 0.000000644 -0.000001249 37 1 0.000000117 0.000000301 -0.000001792 38 1 -0.000000123 0.000000614 0.000000753 39 1 -0.000000224 0.000001200 0.000000282 40 1 0.000000116 -0.000000811 -0.000000285 41 1 -0.000000226 0.000001414 0.000000224 42 1 0.000000044 -0.000001347 0.000001489 43 1 0.000000286 -0.000001572 -0.000000904 44 1 -0.000000326 0.000000542 0.000002616 45 1 0.000000180 -0.000000961 -0.000000825 46 1 -0.000000127 0.000000854 -0.000000224 47 1 0.000000037 -0.000000342 -0.000000591 48 1 -0.000000233 0.000001474 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000056 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 51 DE= 3.27D-11 DEPred=-1.93D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00229 0.00306 0.00351 0.00528 Eigenvalues --- 0.00626 0.00975 0.01292 0.01407 0.01489 Eigenvalues --- 0.01797 0.01903 0.01980 0.02050 0.02062 Eigenvalues --- 0.02126 0.02131 0.02156 0.02166 0.02173 Eigenvalues --- 0.02183 0.02199 0.02202 0.02223 0.02232 Eigenvalues --- 0.02244 0.02262 0.02268 0.02284 0.02324 Eigenvalues --- 0.02474 0.02507 0.02581 0.02894 0.03903 Eigenvalues --- 0.04861 0.04908 0.05525 0.05612 0.05679 Eigenvalues --- 0.05699 0.05840 0.06193 0.06547 0.06732 Eigenvalues --- 0.06960 0.08219 0.08360 0.09333 0.12549 Eigenvalues --- 0.14646 0.15194 0.15440 0.15977 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16015 Eigenvalues --- 0.16041 0.16098 0.16205 0.16873 0.17682 Eigenvalues --- 0.17823 0.18812 0.19896 0.22017 0.22077 Eigenvalues --- 0.22702 0.22822 0.23297 0.24004 0.24108 Eigenvalues --- 0.24343 0.24617 0.24773 0.24937 0.25024 Eigenvalues --- 0.25086 0.25722 0.25835 0.26387 0.27132 Eigenvalues --- 0.27370 0.28414 0.29339 0.30433 0.30943 Eigenvalues --- 0.32439 0.33073 0.33635 0.34442 0.34498 Eigenvalues --- 0.34521 0.34585 0.34809 0.34922 0.35188 Eigenvalues --- 0.35394 0.35418 0.35441 0.35486 0.35527 Eigenvalues --- 0.35597 0.35643 0.35730 0.36022 0.36050 Eigenvalues --- 0.36237 0.41231 0.41701 0.42425 0.42793 Eigenvalues --- 0.43227 0.44347 0.44981 0.45545 0.46202 Eigenvalues --- 0.46634 0.47002 0.47486 0.47561 0.47719 Eigenvalues --- 0.48339 0.48642 0.49488 0.50420 0.52126 Eigenvalues --- 0.53132 0.54094 0.55670 0.56631 0.61095 Eigenvalues --- 0.63219 0.67611 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.96022709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44651 0.55349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 -0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 0.00000 -0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 0.00000 2.10451 A29 2.02880 0.00000 -0.00000 0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 0.00000 -0.00000 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D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.803725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730746 2.573136 2 9 0 -3.567917 -1.090232 1.752931 3 9 0 -7.014346 -1.105428 -1.411759 4 8 0 -0.869917 0.259119 -1.274025 5 7 0 -2.106308 2.040717 0.703482 6 7 0 1.543502 -1.027869 0.242234 7 7 0 -1.797461 2.734074 -0.414087 8 7 0 -3.462436 3.760855 0.708595 9 7 0 8.630857 0.988198 -1.660699 10 6 0 -1.555183 -0.221016 -0.146504 11 6 0 -0.890258 -1.574978 0.260691 12 6 0 -1.417050 0.802584 1.005376 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804278 -2.529805 -0.933115 15 6 0 0.472516 -1.397057 0.874957 16 6 0 -3.968320 -0.881654 0.476789 17 6 0 -3.517373 -0.273632 -1.770357 18 6 0 2.644712 -0.978637 1.067317 19 6 0 -5.305812 -1.104434 0.193776 20 6 0 -4.851174 -0.484632 -2.105998 21 6 0 -3.101091 2.664942 1.355267 22 6 0 2.396621 -1.327555 2.372469 23 6 0 -5.725534 -0.896830 -1.112147 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640844 3.753588 -0.366388 26 6 0 5.121914 -0.608995 1.254150 27 6 0 3.997751 -0.117088 -0.824966 28 6 0 6.328520 -0.209946 0.703449 29 6 0 5.199917 0.283647 -1.386348 30 6 0 6.375434 0.240841 -0.624070 31 6 0 7.618765 0.652829 -1.196239 32 1 0 -1.537150 -2.017063 1.025089 33 1 0 -0.355839 1.022710 1.147674 34 1 0 -1.831618 0.413288 1.935268 35 1 0 -0.144041 -2.117015 -1.697065 36 1 0 -1.793260 -2.690971 -1.369761 37 1 0 -0.407321 -3.496452 -0.612086 38 1 0 -1.048426 1.217793 -1.335573 39 1 0 -2.809545 0.040316 -2.529203 40 1 0 -5.992640 -1.428038 0.966596 41 1 0 -5.212716 -0.335078 -3.117053 42 1 0 -3.517945 2.295155 2.281812 43 1 0 3.079460 -1.364561 3.209119 44 1 0 -2.653862 4.514881 -1.134206 45 1 0 5.107762 -0.963822 2.279562 46 1 0 3.082836 -0.086485 -1.406075 47 1 0 7.238775 -0.247444 1.292406 48 1 0 5.236075 0.631696 -2.413292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083344 3.611162 6.201718 2.934841 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790624 7 N 5.942567 4.738755 6.553855 2.779431 1.350959 8 N 7.164025 4.963346 6.386914 4.786867 2.190430 9 N 9.355744 12.836776 15.786628 9.536550 11.044630 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737220 3.472568 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972929 4.400744 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965350 3.804918 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191808 6.585960 25 C 7.083208 5.367827 6.620450 4.021356 2.089085 26 C 4.708441 8.717427 12.435527 6.561047 7.718251 27 C 4.974110 8.051825 11.071921 4.902793 6.652203 28 C 6.082935 9.990784 13.539131 7.479834 8.729937 29 C 6.292520 9.413688 12.293022 6.070923 7.799718 30 C 6.769716 10.309807 13.480323 7.274468 8.771653 31 C 8.195134 11.699475 14.739941 8.498163 10.005609 32 H 2.771163 2.347931 6.063744 3.303351 4.110103 33 H 3.289649 3.892083 7.444151 2.590748 2.073110 34 H 3.410936 2.304030 6.353720 3.353833 2.059436 35 H 4.378513 4.967865 6.950238 2.520292 5.186507 36 H 4.785720 3.932299 5.456689 3.092694 5.175442 37 H 3.819361 4.623047 7.071723 3.841416 5.939488 38 H 5.213687 4.605830 6.402762 0.977092 2.440095 39 H 6.464824 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869568 3.426815 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690765 44 H 8.018332 6.370899 7.118900 4.616657 3.130240 45 H 4.440945 8.692567 12.672467 7.060893 7.972082 46 H 4.900067 7.430971 10.148466 3.970029 5.991863 47 H 6.784564 10.849284 14.532725 8.520215 9.639143 48 H 7.115455 9.891042 12.413440 6.222530 8.100012 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646687 12.631267 0.000000 10 C 3.225519 2.977055 4.497122 10.368722 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397252 1.547147 13 C 4.669055 3.428180 4.405816 11.816219 1.535060 14 C 3.024785 5.381842 7.023775 10.095914 2.552082 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310426 4.675739 12.915281 2.578404 17 C 5.498350 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975926 7.738781 6.866181 4.436944 19 C 6.849913 5.235663 5.228203 14.214391 3.868260 20 C 6.833826 4.748452 5.279648 13.569550 3.843523 21 C 6.037213 2.198828 1.322792 12.228905 3.601930 22 C 2.314201 6.469316 7.936558 7.777844 4.815227 23 C 7.395296 5.394489 5.489147 14.490004 4.333707 24 C 2.452437 6.680766 8.575523 5.396151 5.542293 25 C 6.382907 1.324001 1.353016 11.677923 4.126074 26 C 3.742254 7.863642 9.648019 4.833223 6.833446 27 C 2.826973 6.471663 8.546615 4.835884 5.595193 28 C 4.876281 8.714798 10.565514 3.510769 7.929395 29 C 4.212093 7.477512 9.566406 3.513262 6.886456 30 C 5.070274 8.547310 10.533289 2.592311 7.958396 31 C 6.465507 9.675156 11.665386 1.162981 9.275067 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938059 2.728761 4.164273 9.415352 2.158745 34 H 4.041624 3.302527 3.920523 11.078126 2.193748 35 H 2.791939 5.283266 7.165773 9.308196 2.826725 36 H 4.061824 5.508579 6.980814 11.058171 2.766535 37 H 3.260288 6.386795 7.984136 10.143980 3.501833 38 H 3.774992 1.925954 4.058723 9.687463 1.934130 39 H 5.269810 3.571325 4.975139 11.512410 2.705360 40 H 7.581442 6.068689 5.778677 15.052825 4.731482 41 H 7.577022 5.328198 5.871604 13.982723 4.713250 42 H 6.389101 3.228093 2.150899 12.839195 4.010022 43 H 3.357817 7.328765 8.678647 7.750394 5.835051 44 H 7.087632 2.103157 2.149015 11.834677 4.960985 45 H 4.105942 8.283253 9.911549 5.634558 7.129684 46 H 2.443906 5.723363 7.881271 5.656882 4.807893 47 H 5.843634 9.667219 11.442168 3.490778 8.910940 48 H 4.841598 7.608379 9.757146 3.495431 7.210175 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674546 4.435595 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431500 22 C 3.914640 4.577175 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145168 26 C 6.169790 6.694214 8.339657 6.602529 4.730934 27 C 5.215049 5.789302 7.050699 5.375163 4.117687 28 C 7.360034 7.817303 9.441142 7.677036 5.977577 29 C 6.577040 7.055062 8.319621 6.646148 5.503325 30 C 7.541239 7.980818 9.438550 7.701963 6.306682 31 C 8.915674 9.301370 10.737037 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116189 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927145 6.401561 5.615643 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035292 7.286220 6.982978 45 H 6.358113 6.878729 8.610586 6.908387 4.862727 46 H 4.558420 5.182134 6.200695 4.615534 3.706005 47 H 8.301082 8.724004 10.427180 8.651751 6.875910 48 H 7.039286 7.482016 8.566472 6.976522 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310224 6.809761 4.518633 4.996294 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264698 9.168528 25 C 4.894753 4.354071 7.237857 5.569220 5.086680 26 C 9.127486 9.159552 2.511588 10.493203 10.524664 27 C 8.107862 7.575973 2.480669 9.411109 8.948721 28 C 10.321215 10.152112 3.780704 11.679792 11.530568 29 C 9.427926 8.743521 3.760706 10.714191 10.106066 30 C 10.462559 9.972276 4.273898 11.786863 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738681 3.843873 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893014 4.128593 4.767423 4.172085 5.124042 35 H 4.569122 3.844841 4.088381 5.589676 4.998900 36 H 3.378500 2.996093 5.344813 4.159299 3.841981 37 H 4.550115 4.626077 4.298220 5.510570 5.572313 38 H 4.027172 2.917033 4.923155 5.084975 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797785 7.083153 4.371906 5.362610 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783225 4.907158 7.943572 6.353981 5.546863 45 H 9.253757 9.553594 2.745245 10.621336 10.892344 46 H 7.341408 6.612903 2.665625 8.600299 7.974768 47 H 11.254618 11.183735 4.657330 12.621730 12.560743 48 H 9.765433 8.823595 4.628496 10.997378 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792455 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630085 7.918547 0.000000 26 C 8.851367 3.032192 11.106275 1.402987 9.050894 27 C 7.930111 3.775241 9.758727 1.402679 7.698271 28 C 9.879646 4.415258 12.209357 2.425239 9.864261 29 C 9.060560 4.958140 10.992461 2.425382 8.634718 30 C 9.979908 5.222075 12.164125 2.803843 9.679828 31 C 11.201522 6.627849 13.434241 4.233171 10.750021 32 H 4.947332 4.214903 4.833763 5.688160 6.037778 33 H 3.205687 3.820983 6.133926 4.623982 3.869280 34 H 2.649134 4.593439 5.115245 6.025270 4.136432 35 H 6.397499 4.862029 5.743174 4.889227 6.516802 36 H 6.149959 5.780856 4.329906 6.392616 6.577043 37 H 7.006401 4.633981 5.940664 5.357948 7.590262 38 H 3.680801 5.665397 5.137790 5.606103 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300537 40 H 5.026391 8.506837 2.162106 9.978847 6.313528 41 H 5.784525 9.435141 2.144341 9.843349 5.558586 42 H 1.081201 6.936451 5.155693 8.182326 3.147903 43 H 7.607423 1.080565 9.819371 2.949653 8.467679 44 H 3.133651 8.481640 6.222722 8.482698 1.081334 45 H 9.022612 2.737009 11.352025 2.164310 9.449651 46 H 7.310014 4.035906 8.850448 2.145746 6.970482 47 H 10.742382 5.077364 13.201397 3.408886 10.787341 48 H 9.372537 5.899548 11.143888 3.409092 8.716759 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137405 8.076997 7.516406 8.392070 33 H 5.716605 4.913674 6.811566 6.150927 7.004315 34 H 7.061203 6.471609 8.276089 7.777687 8.598584 35 H 6.222064 4.681315 7.161943 5.866652 7.015295 36 H 7.683695 6.360620 8.741681 7.599549 8.710863 37 H 6.510967 5.556085 7.609422 6.806596 7.744240 38 H 6.936636 5.244667 7.785588 6.317990 7.521594 39 H 8.811549 7.019151 9.696231 8.094245 9.382621 40 H 11.148400 10.234070 12.384021 11.564581 12.581122 41 H 11.224395 9.493887 12.157797 10.573603 11.867261 42 H 9.172641 8.482728 10.282005 9.669679 10.513958 43 H 2.926500 4.321260 4.262383 5.322711 5.304158 44 H 9.613586 8.111395 10.314269 8.924616 10.002792 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320159 3.263548 0.000000 34 H 9.958587 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054050 2.479002 4.849973 4.878904 1.774639 38 H 8.686702 4.034336 2.585392 3.458181 3.474123 39 H 10.530983 4.299394 4.528266 4.585515 3.528660 40 H 13.938372 4.494637 6.149186 4.652194 6.463427 41 H 13.012010 5.787591 6.604601 6.125180 5.557259 42 H 11.782206 4.908984 3.592256 2.550533 6.832418 43 H 6.639453 5.148673 4.663679 5.376070 5.918429 44 H 10.974797 6.969641 4.762683 5.188528 7.113231 45 H 4.582564 6.843820 5.922704 7.083076 6.687665 46 H 4.600573 5.566144 4.424526 5.963740 3.823671 47 H 2.673619 8.956554 7.701454 9.117119 8.181577 48 H 2.675608 8.044561 6.640999 8.301202 6.083916 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431613 0.000000 40 H 4.968738 6.161685 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416383 7.182851 4.510511 5.360223 4.660051 43 H 6.816811 5.595017 6.660497 8.341607 9.345370 44 H 7.260883 8.336728 3.672706 4.689561 7.132959 45 H 7.995293 6.722498 7.465072 9.317524 11.187417 46 H 5.528198 4.943631 4.332832 5.999804 9.475948 47 H 9.728083 8.523257 8.816512 10.754358 13.287975 48 H 7.844783 7.220378 6.403119 8.068157 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831083 4.164493 9.289957 0.000000 45 H 11.663235 9.220833 2.266865 10.095188 0.000000 46 H 8.473808 7.927359 4.788894 7.359088 4.295808 47 H 13.209490 11.097331 4.713983 11.244219 2.455380 48 H 10.516994 10.071939 6.344095 8.886298 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705576109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000232 -0.000001376 -0.000000965 2 9 0.000000181 -0.000001111 -0.000000270 3 9 0.000000004 0.000000427 -0.000000024 4 8 -0.000000105 0.000000611 0.000000211 5 7 0.000000015 -0.000000648 0.000001345 6 7 0.000000143 -0.000000073 -0.000000610 7 7 -0.000000130 0.000000158 0.000001504 8 7 -0.000000041 -0.000000582 0.000002156 9 7 -0.000000118 0.000001299 -0.000000057 10 6 0.000000062 -0.000000006 0.000000064 11 6 0.000000110 -0.000000177 -0.000000715 12 6 0.000000022 -0.000000630 0.000000540 13 6 0.000000039 0.000000139 0.000000022 14 6 0.000000071 0.000000450 -0.000001252 15 6 0.000000079 -0.000000463 -0.000000668 16 6 -0.000000042 -0.000000491 -0.000000047 17 6 -0.000000182 0.000000780 0.000000058 18 6 0.000000118 -0.000000467 -0.000000689 19 6 0.000000073 -0.000000347 -0.000000186 20 6 -0.000000191 0.000000866 0.000000175 21 6 -0.000000103 -0.000000721 0.000001679 22 6 0.000000258 -0.000001122 -0.000000842 23 6 -0.000000032 0.000000328 -0.000000077 24 6 0.000000021 -0.000000086 -0.000000568 25 6 -0.000000345 0.000000160 0.000002419 26 6 0.000000074 -0.000000451 -0.000000627 27 6 -0.000000067 0.000000605 -0.000000261 28 6 0.000000073 -0.000000112 -0.000000439 29 6 -0.000000189 0.000000968 -0.000000172 30 6 -0.000000049 0.000000638 -0.000000309 31 6 -0.000000115 0.000000985 -0.000000138 32 1 0.000000151 -0.000000639 -0.000000915 33 1 0.000000050 -0.000000625 0.000000624 34 1 0.000000101 -0.000001147 0.000000420 35 1 -0.000000025 0.000000896 -0.000001066 36 1 0.000000010 0.000000644 -0.000001260 37 1 0.000000111 0.000000306 -0.000001779 38 1 -0.000000154 0.000000680 0.000000792 39 1 -0.000000153 0.000001214 0.000000267 40 1 0.000000139 -0.000000802 -0.000000296 41 1 -0.000000197 0.000001410 0.000000254 42 1 0.000000042 -0.000001414 0.000001554 43 1 0.000000287 -0.000001569 -0.000000897 44 1 -0.000000273 0.000000426 0.000002663 45 1 0.000000207 -0.000000999 -0.000000833 46 1 -0.000000081 0.000000899 -0.000000200 47 1 0.000000121 -0.000000370 -0.000000595 48 1 -0.000000199 0.000001541 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000723 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 0.000000027 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 52 DE= -1.68D-11 DEPred=-1.80D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00284 0.00293 0.00362 0.00507 Eigenvalues --- 0.00589 0.00971 0.01289 0.01403 0.01487 Eigenvalues --- 0.01796 0.01895 0.01958 0.02049 0.02062 Eigenvalues --- 0.02126 0.02132 0.02155 0.02163 0.02173 Eigenvalues --- 0.02181 0.02196 0.02202 0.02218 0.02232 Eigenvalues --- 0.02244 0.02262 0.02269 0.02278 0.02316 Eigenvalues --- 0.02479 0.02508 0.02581 0.02892 0.03893 Eigenvalues --- 0.04837 0.04894 0.05522 0.05607 0.05676 Eigenvalues --- 0.05699 0.05849 0.06190 0.06537 0.06707 Eigenvalues --- 0.06970 0.08188 0.08352 0.09323 0.12436 Eigenvalues --- 0.14506 0.14975 0.15387 0.15972 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16041 0.16098 0.16200 0.16843 0.17732 Eigenvalues --- 0.17792 0.18807 0.20085 0.22032 0.22112 Eigenvalues --- 0.22717 0.22794 0.23235 0.23949 0.24104 Eigenvalues --- 0.24273 0.24620 0.24788 0.24940 0.25026 Eigenvalues --- 0.25078 0.25740 0.25824 0.26357 0.27143 Eigenvalues --- 0.27343 0.28413 0.29349 0.30450 0.30824 Eigenvalues --- 0.32405 0.33081 0.33695 0.34441 0.34490 Eigenvalues --- 0.34526 0.34558 0.34813 0.34896 0.35174 Eigenvalues --- 0.35395 0.35418 0.35453 0.35481 0.35526 Eigenvalues --- 0.35582 0.35632 0.35719 0.36017 0.36033 Eigenvalues --- 0.36246 0.41308 0.41810 0.42372 0.42809 Eigenvalues --- 0.43199 0.44446 0.44831 0.45524 0.46202 Eigenvalues --- 0.46530 0.46780 0.47470 0.47550 0.47590 Eigenvalues --- 0.48351 0.48606 0.49472 0.50417 0.52224 Eigenvalues --- 0.53125 0.54090 0.55485 0.56590 0.60918 Eigenvalues --- 0.63105 0.67469 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.08650958D-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: 0.72235 0.27765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.103287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730750 2.573135 2 9 0 -3.567916 -1.090230 1.752932 3 9 0 -7.014348 -1.105426 -1.411754 4 8 0 -0.869917 0.259114 -1.274027 5 7 0 -2.106305 2.040717 0.703478 6 7 0 1.543501 -1.027871 0.242235 7 7 0 -1.797457 2.734071 -0.414092 8 7 0 -3.462429 3.760857 0.708590 9 7 0 8.630854 0.988209 -1.660695 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574981 0.260691 12 6 0 -1.417048 0.802583 1.005373 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804279 -2.529808 -0.933113 15 6 0 0.472515 -1.397059 0.874958 16 6 0 -3.968320 -0.881653 0.476791 17 6 0 -3.517374 -0.273634 -1.770357 18 6 0 2.644711 -0.978640 1.067317 19 6 0 -5.305812 -1.104432 0.193779 20 6 0 -4.851176 -0.484633 -2.105996 21 6 0 -3.101086 2.664945 1.355263 22 6 0 2.396621 -1.327558 2.372469 23 6 0 -5.725535 -0.896829 -1.112144 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640838 3.753588 -0.366393 26 6 0 5.121914 -0.609002 1.254148 27 6 0 3.997748 -0.117078 -0.824962 28 6 0 6.328519 -0.209951 0.703447 29 6 0 5.199913 0.283659 -1.386344 30 6 0 6.375432 0.240846 -0.624068 31 6 0 7.618762 0.652838 -1.196236 32 1 0 -1.537151 -2.017064 1.025090 33 1 0 -0.355837 1.022709 1.147671 34 1 0 -1.831616 0.413288 1.935266 35 1 0 -0.144042 -2.117020 -1.697064 36 1 0 -1.793262 -2.690973 -1.369759 37 1 0 -0.407324 -3.496456 -0.612084 38 1 0 -1.048425 1.217788 -1.335576 39 1 0 -2.809546 0.040312 -2.529203 40 1 0 -5.992640 -1.428035 0.966600 41 1 0 -5.212718 -0.335080 -3.117052 42 1 0 -3.517940 2.295160 2.281809 43 1 0 3.079460 -1.364563 3.209119 44 1 0 -2.653855 4.514880 -1.134213 45 1 0 5.107764 -0.963839 2.279557 46 1 0 3.082831 -0.086469 -1.406069 47 1 0 7.238776 -0.247455 1.292402 48 1 0 5.236069 0.631717 -2.413285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083347 3.611162 6.201718 2.934840 0.000000 6 N 2.562673 5.330355 8.716563 3.127294 4.790622 7 N 5.942569 4.738756 6.553855 2.779430 1.350959 8 N 7.164028 4.963349 6.386916 4.786867 2.190430 9 N 9.355744 12.836773 15.786628 9.536547 11.044621 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400744 5.641015 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965353 3.804919 6.098008 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146333 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131509 5.191807 6.585956 25 C 7.083211 5.367829 6.620452 4.021356 2.089085 26 C 4.708441 8.717426 12.435527 6.561047 7.718251 27 C 4.974110 8.051822 11.071920 4.902789 6.652192 28 C 6.082935 9.990783 13.539131 7.479834 8.729935 29 C 6.292520 9.413685 12.293022 6.070919 7.799706 30 C 6.769716 10.309804 13.480323 7.274466 8.771645 31 C 8.195134 11.699472 14.739941 8.498161 10.005600 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289652 3.892083 7.444151 2.590749 2.073110 34 H 3.410938 2.304030 6.353719 3.353833 2.059436 35 H 4.378512 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932300 5.456690 3.092693 5.175442 37 H 3.819360 4.623047 7.071723 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869571 3.426818 6.118109 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191326 6.690764 44 H 8.018334 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692567 12.672467 7.060895 7.972086 46 H 4.900067 7.430967 10.148465 3.970023 5.991848 47 H 6.784564 10.849283 14.532725 8.520215 9.639144 48 H 7.115454 9.891038 12.413438 6.222524 8.099996 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646676 12.631254 0.000000 10 C 3.225518 2.977055 4.497122 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397245 1.547147 13 C 4.669055 3.428180 4.405817 11.816217 1.535060 14 C 3.024786 5.381841 7.023775 10.095918 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518747 4.310427 4.675741 12.915278 2.578405 17 C 5.498350 3.720734 4.735537 12.214078 2.547520 18 C 1.376899 5.975923 7.738778 6.866181 4.436943 19 C 6.849912 5.235663 5.228205 14.214389 3.868260 20 C 6.833826 4.748452 5.279649 13.569549 3.843523 21 C 6.037210 2.198828 1.322792 12.228894 3.601931 22 C 2.314201 6.469316 7.936557 7.777843 4.815227 23 C 7.395296 5.394489 5.489149 14.490003 4.333707 24 C 2.452437 6.680762 8.575517 5.396151 5.542291 25 C 6.382904 1.324001 1.353016 11.677910 4.126075 26 C 3.742253 7.863642 9.648018 4.833224 6.833446 27 C 2.826974 6.471651 8.546602 4.835884 5.595189 28 C 4.876281 8.714795 10.565511 3.510769 7.929395 29 C 4.212093 7.477498 9.566390 3.513262 6.886452 30 C 5.070274 8.547302 10.533279 2.592311 7.958393 31 C 6.465507 9.675147 11.665374 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938056 2.728761 4.164272 9.415345 2.158745 34 H 4.041622 3.302527 3.920523 11.078120 2.193748 35 H 2.791940 5.283265 7.165773 9.308199 2.826725 36 H 4.061824 5.508578 6.980815 11.058174 2.766534 37 H 3.260290 6.386795 7.984137 10.143986 3.501833 38 H 3.774990 1.925953 4.058722 9.687458 1.934130 39 H 5.269810 3.571324 4.975139 11.512409 2.705360 40 H 7.581442 6.068690 5.778679 15.052823 4.731482 41 H 7.577022 5.328198 5.871605 13.982723 4.713250 42 H 6.389099 3.228093 2.150899 12.839184 4.010022 43 H 3.357817 7.328764 8.678646 7.750394 5.835051 44 H 7.087629 2.103157 2.149015 11.834663 4.960986 45 H 4.105941 8.283258 9.911553 5.634558 7.129685 46 H 2.443906 5.723346 7.881252 5.656882 4.807887 47 H 5.843634 9.667219 11.442167 3.490778 8.910940 48 H 4.841598 7.608361 9.757125 3.495431 7.210170 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550333 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694214 8.339657 6.602528 4.730933 27 C 5.215049 5.789294 7.050697 5.375168 4.117687 28 C 7.360034 7.817302 9.441142 7.677036 5.977577 29 C 6.577041 7.055053 8.319618 6.646152 5.503325 30 C 7.541239 7.980813 9.438548 7.701966 6.306682 31 C 8.915675 9.301364 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027505 42 H 5.095843 2.875903 3.927146 6.401562 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878732 8.610587 6.908383 4.862726 46 H 4.558421 5.182122 6.200691 4.615541 3.706006 47 H 8.301082 8.724005 10.427180 8.651750 6.875909 48 H 7.039287 7.482005 8.566468 6.976529 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809758 4.518635 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894754 4.354072 7.237854 5.569222 5.086681 26 C 9.127485 9.159553 2.511587 10.493203 10.524664 27 C 8.107859 7.575971 2.480669 9.411107 8.948720 28 C 10.321214 10.152112 3.780704 11.679791 11.530568 29 C 9.427923 8.743520 3.760706 10.714189 10.106065 30 C 10.462557 9.972275 4.273898 11.786861 11.347209 31 C 11.807377 11.189347 5.703207 13.117345 12.554714 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767421 4.172084 5.124041 35 H 4.569123 3.844842 4.088381 5.589677 4.998902 36 H 3.378501 2.996093 5.344814 4.159300 3.841981 37 H 4.550115 4.626078 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797786 7.083151 4.371908 5.362611 43 H 7.574300 8.336878 2.219292 8.914748 9.587477 44 H 5.783227 4.907159 7.943570 6.353983 5.546865 45 H 9.253757 9.553595 2.745245 10.621337 10.892345 46 H 7.341404 6.612900 2.665625 8.600296 7.974766 47 H 11.254618 11.183735 4.657330 12.621730 12.560744 48 H 9.765429 8.823593 4.628496 10.997375 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065774 8.848586 0.000000 24 C 7.792449 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630086 7.918542 0.000000 26 C 8.851366 3.032192 11.106275 1.402987 9.050893 27 C 7.930099 3.775240 9.758725 1.402679 7.698257 28 C 9.879643 4.415258 12.209357 2.425239 9.864257 29 C 9.060547 4.958139 10.992459 2.425382 8.634702 30 C 9.979899 5.222074 12.164124 2.803843 9.679818 31 C 11.201512 6.627849 13.434240 4.233171 10.750009 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820983 6.133926 4.623978 3.869279 34 H 2.649134 4.593439 5.115244 6.025267 4.136432 35 H 6.397499 4.862029 5.743175 4.889228 6.516802 36 H 6.149960 5.780856 4.329907 6.392617 6.577043 37 H 7.006402 4.633981 5.940665 5.357951 7.590262 38 H 3.680800 5.665397 5.137791 5.606101 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300537 40 H 5.026393 8.506836 2.162106 9.978846 6.313530 41 H 5.784526 9.435142 2.144341 9.843350 5.558587 42 H 1.081201 6.936450 5.155695 8.182321 3.147903 43 H 7.607422 1.080565 9.819370 2.949652 8.467678 44 H 3.133651 8.481640 6.222724 8.482693 1.081334 45 H 9.022616 2.737009 11.352026 2.164310 9.449656 46 H 7.309998 4.035906 8.850446 2.145746 6.970463 47 H 10.742382 5.077364 13.201397 3.408886 10.787341 48 H 9.372520 5.899548 11.143886 3.409092 8.716738 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716605 4.913664 6.811564 6.150917 7.004309 34 H 7.061203 6.471602 8.276087 7.777679 8.598579 35 H 6.222063 4.681320 7.161943 5.866657 7.015297 36 H 7.683694 6.360623 8.741681 7.599553 8.710865 37 H 6.510966 5.556093 7.609423 6.806604 7.744245 38 H 6.936636 5.244659 7.785587 6.317982 7.521589 39 H 8.811550 7.019149 9.696231 8.094244 9.382620 40 H 11.148400 10.234068 12.384020 11.564579 12.581120 41 H 11.224395 9.493887 12.157797 10.573603 11.867261 42 H 9.172640 8.482717 10.282002 9.669666 10.513949 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613585 8.111380 10.314265 8.924599 10.002781 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585392 3.458181 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528661 40 H 13.938370 4.494637 6.149185 4.652193 6.463428 41 H 13.012010 5.787590 6.604601 6.125179 5.557261 42 H 11.782196 4.908986 3.592255 2.550534 6.832419 43 H 6.639452 5.148673 4.663679 5.376070 5.918428 44 H 10.974784 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843819 5.922708 7.083079 6.687661 46 H 4.600573 5.566145 4.424511 5.963729 3.823680 47 H 2.673619 8.956554 7.701455 9.117119 8.181576 48 H 2.675608 8.044562 6.640986 8.301191 6.083923 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968739 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360223 4.660053 43 H 6.816811 5.595017 6.660497 8.341607 9.345369 44 H 7.260883 8.336727 3.672705 4.689562 7.132961 45 H 7.995289 6.722494 7.465074 9.317526 11.187417 46 H 5.528204 4.943643 4.332821 5.999801 9.475945 47 H 9.728082 8.523257 8.816513 10.754359 13.287975 48 H 7.844788 7.220389 6.403109 8.068155 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831084 4.164493 9.289956 0.000000 45 H 11.663236 9.220837 2.266866 10.095192 0.000000 46 H 8.473808 7.927344 4.788893 7.359069 4.295808 47 H 13.209491 11.097331 4.713984 11.244218 2.455380 48 H 10.516993 10.071923 6.344093 8.886275 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706496477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000183 -0.000001283 -0.000000909 2 9 0.000000200 -0.000001126 -0.000000208 3 9 0.000000124 0.000000440 -0.000000003 4 8 -0.000000076 0.000000514 0.000000214 5 7 0.000000139 -0.000000878 0.000001431 6 7 0.000000120 -0.000000044 -0.000000560 7 7 0.000000030 0.000000351 0.000001338 8 7 0.000000253 -0.000000684 0.000002031 9 7 -0.000000050 0.000001308 -0.000000090 10 6 0.000000176 -0.000000004 0.000000015 11 6 0.000000181 -0.000000224 -0.000000712 12 6 0.000000071 -0.000000740 0.000000520 13 6 0.000000190 0.000000167 0.000000128 14 6 0.000000065 0.000000455 -0.000001230 15 6 0.000000074 -0.000000486 -0.000000730 16 6 -0.000000194 -0.000000531 0.000000027 17 6 -0.000000335 0.000000794 -0.000000160 18 6 0.000000156 -0.000000405 -0.000000705 19 6 0.000000018 -0.000000341 -0.000000299 20 6 -0.000000237 0.000000848 0.000000236 21 6 -0.000000441 -0.000000356 0.000001619 22 6 0.000000265 -0.000001191 -0.000000903 23 6 -0.000000060 0.000000323 -0.000000064 24 6 -0.000000026 -0.000000072 -0.000000610 25 6 -0.000000703 0.000000171 0.000002624 26 6 0.000000068 -0.000000429 -0.000000638 27 6 0.000000002 0.000000601 -0.000000250 28 6 0.000000114 -0.000000041 -0.000000574 29 6 -0.000000107 0.000000936 -0.000000111 30 6 0.000000019 0.000000660 -0.000000359 31 6 -0.000000398 0.000000897 -0.000000001 32 1 0.000000123 -0.000000629 -0.000000906 33 1 0.000000087 -0.000000613 0.000000621 34 1 0.000000066 -0.000001152 0.000000462 35 1 -0.000000018 0.000000903 -0.000001084 36 1 -0.000000014 0.000000635 -0.000001277 37 1 0.000000110 0.000000309 -0.000001786 38 1 -0.000000206 0.000000737 0.000000812 39 1 -0.000000115 0.000001233 0.000000261 40 1 0.000000166 -0.000000799 -0.000000298 41 1 -0.000000168 0.000001413 0.000000277 42 1 0.000000064 -0.000001479 0.000001586 43 1 0.000000299 -0.000001591 -0.000000874 44 1 -0.000000234 0.000000361 0.000002691 45 1 0.000000208 -0.000000981 -0.000000797 46 1 -0.000000072 0.000000876 -0.000000208 47 1 0.000000086 -0.000000354 -0.000000581 48 1 -0.000000204 0.000001499 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002691 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000068 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 53 DE= 4.77D-11 DEPred=-2.10D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00214 0.00300 0.00352 0.00533 Eigenvalues --- 0.00631 0.00973 0.01301 0.01411 0.01488 Eigenvalues --- 0.01795 0.01897 0.01971 0.02050 0.02062 Eigenvalues --- 0.02126 0.02131 0.02151 0.02164 0.02174 Eigenvalues --- 0.02183 0.02196 0.02202 0.02225 0.02233 Eigenvalues --- 0.02244 0.02263 0.02270 0.02279 0.02313 Eigenvalues --- 0.02467 0.02508 0.02583 0.02893 0.03902 Eigenvalues --- 0.04875 0.04885 0.05521 0.05613 0.05677 Eigenvalues --- 0.05699 0.05843 0.06153 0.06546 0.06725 Eigenvalues --- 0.06986 0.08201 0.08359 0.09333 0.12568 Eigenvalues --- 0.14571 0.15151 0.15341 0.15974 0.16001 Eigenvalues --- 0.16001 0.16001 0.16006 0.16007 0.16017 Eigenvalues --- 0.16048 0.16125 0.16211 0.16855 0.17786 Eigenvalues --- 0.17896 0.18806 0.19935 0.22016 0.22109 Eigenvalues --- 0.22705 0.22787 0.23288 0.24037 0.24085 Eigenvalues --- 0.24378 0.24623 0.24772 0.24943 0.25027 Eigenvalues --- 0.25054 0.25750 0.25834 0.26467 0.27157 Eigenvalues --- 0.27383 0.28415 0.29331 0.30530 0.30851 Eigenvalues --- 0.32361 0.33154 0.33647 0.34439 0.34492 Eigenvalues --- 0.34526 0.34594 0.34808 0.34993 0.35196 Eigenvalues --- 0.35393 0.35417 0.35472 0.35486 0.35522 Eigenvalues --- 0.35571 0.35631 0.35701 0.36013 0.36072 Eigenvalues --- 0.36254 0.41304 0.41757 0.42353 0.42853 Eigenvalues --- 0.43339 0.44431 0.44874 0.45563 0.46187 Eigenvalues --- 0.46626 0.47084 0.47503 0.47541 0.47687 Eigenvalues --- 0.48389 0.48901 0.49658 0.50616 0.52661 Eigenvalues --- 0.53205 0.54249 0.55716 0.56633 0.61073 Eigenvalues --- 0.63260 0.67727 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.98865996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37586 0.62414 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 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 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0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 0.00000 2.64881 R50 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0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 -0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 -0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A66 2.00376 0.00000 -0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 -0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A71 2.07290 -0.00000 -0.00000 0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 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0.00000 0.00000 0.00493 D25 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D30 -0.90783 -0.00000 -0.00000 -0.00000 -0.00000 -0.90783 D31 1.25810 0.00000 -0.00000 -0.00000 -0.00000 1.25810 D32 -2.97603 -0.00000 -0.00000 -0.00000 -0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00000 -0.00000 -0.00000 -2.97807 D34 -0.81215 -0.00000 -0.00000 -0.00000 -0.00000 -0.81215 D35 1.23691 -0.00000 -0.00000 -0.00000 -0.00000 1.23691 D36 1.18837 -0.00000 -0.00000 -0.00000 -0.00000 1.18837 D37 -2.92889 0.00000 -0.00000 -0.00000 -0.00000 -2.92889 D38 -0.87983 -0.00000 -0.00000 -0.00000 -0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 -0.00000 0.00000 -3.02089 D42 -3.06912 0.00000 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-0.00000 0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.086561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730741 2.573138 2 9 0 -3.567918 -1.090233 1.752931 3 9 0 -7.014345 -1.105429 -1.411761 4 8 0 -0.869916 0.259120 -1.274024 5 7 0 -2.106310 2.040717 0.703482 6 7 0 1.543502 -1.027869 0.242235 7 7 0 -1.797461 2.734075 -0.414085 8 7 0 -3.462440 3.760853 0.708594 9 7 0 8.630858 0.988194 -1.660701 10 6 0 -1.555183 -0.221015 -0.146503 11 6 0 -0.890258 -1.574978 0.260692 12 6 0 -1.417052 0.802584 1.005377 13 6 0 -3.035682 -0.462141 -0.472677 14 6 0 -0.804277 -2.529804 -0.933113 15 6 0 0.472516 -1.397055 0.874959 16 6 0 -3.968321 -0.881654 0.476789 17 6 0 -3.517372 -0.273631 -1.770357 18 6 0 2.644713 -0.978636 1.067318 19 6 0 -5.305811 -1.104435 0.193775 20 6 0 -4.851173 -0.484632 -2.105999 21 6 0 -3.101096 2.664941 1.355266 22 6 0 2.396622 -1.327551 2.372470 23 6 0 -5.725533 -0.896831 -1.112149 24 6 0 3.938128 -0.566813 0.502324 25 6 0 -2.640846 3.753588 -0.366387 26 6 0 5.121915 -0.608998 1.254148 27 6 0 3.997751 -0.117085 -0.824965 28 6 0 6.328521 -0.209951 0.703446 29 6 0 5.199917 0.283649 -1.386348 30 6 0 6.375435 0.240839 -0.624071 31 6 0 7.618766 0.652826 -1.196241 32 1 0 -1.537150 -2.017062 1.025091 33 1 0 -0.355840 1.022712 1.147676 34 1 0 -1.831620 0.413288 1.935269 35 1 0 -0.144041 -2.117014 -1.697064 36 1 0 -1.793259 -2.690970 -1.369759 37 1 0 -0.407320 -3.496452 -0.612084 38 1 0 -1.048426 1.217794 -1.335571 39 1 0 -2.809543 0.040317 -2.529202 40 1 0 -5.992640 -1.428040 0.966594 41 1 0 -5.212714 -0.335079 -3.117055 42 1 0 -3.517951 2.295153 2.281809 43 1 0 3.079461 -1.364555 3.209121 44 1 0 -2.653863 4.514882 -1.134205 45 1 0 5.107764 -0.963829 2.279560 46 1 0 3.082835 -0.086479 -1.406073 47 1 0 7.238777 -0.247452 1.292402 48 1 0 5.236074 0.631700 -2.413291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083342 3.611162 6.201718 2.934840 0.000000 6 N 2.562673 5.330357 8.716563 3.127294 4.790626 7 N 5.942565 4.738756 6.553856 2.779431 1.350959 8 N 7.164024 4.963346 6.386911 4.786866 2.190430 9 N 9.355744 12.836778 15.786627 9.536549 11.044634 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917427 14 C 3.915049 4.113989 6.389280 2.810450 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472568 17 C 6.256462 3.617036 3.612381 2.745759 3.669767 18 C 2.539318 6.251344 9.972929 4.400743 5.641018 19 C 6.530438 2.334832 2.344533 4.867328 4.515373 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804916 6.098004 4.204675 1.343159 22 C 1.713465 6.001324 10.145740 5.146330 5.865760 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627497 11.131509 5.191807 6.585963 25 C 7.083206 5.367827 6.620449 4.021356 2.089085 26 C 4.708441 8.717429 12.435527 6.561046 7.718255 27 C 4.974110 8.051826 11.071920 4.902792 6.652204 28 C 6.082935 9.990787 13.539131 7.479834 8.729941 29 C 6.292520 9.413689 12.293021 6.070922 7.799719 30 C 6.769716 10.309808 13.480322 7.274468 8.771656 31 C 8.195134 11.699477 14.739940 8.498163 10.005612 32 H 2.771164 2.347932 6.063744 3.303352 4.110103 33 H 3.289647 3.892083 7.444151 2.590748 2.073110 34 H 3.410935 2.304030 6.353720 3.353833 2.059436 35 H 4.378514 4.967864 6.950236 2.520292 5.186507 36 H 4.785721 3.932298 5.456688 3.092695 5.175442 37 H 3.819363 4.623047 7.071722 3.841416 5.939488 38 H 5.213685 4.605830 6.402762 0.977092 2.440094 39 H 6.464824 4.493322 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869568 3.426813 6.118104 4.878675 2.132741 43 H 2.448619 6.810535 11.104261 6.191323 6.690764 44 H 8.018329 6.370899 7.118900 4.616657 3.130240 45 H 4.440945 8.692570 12.672467 7.060894 7.972087 46 H 4.900067 7.430971 10.148464 3.970027 5.991862 47 H 6.784564 10.849287 14.532725 8.520215 9.639149 48 H 7.115454 9.891043 12.413438 6.222528 8.100012 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646689 12.631273 0.000000 10 C 3.225520 2.977056 4.497121 10.368722 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397255 1.547147 13 C 4.669055 3.428181 4.405814 11.816219 1.535060 14 C 3.024784 5.381843 7.023774 10.095913 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556954 16 C 5.518749 4.310427 4.675737 12.915281 2.578405 17 C 5.498350 3.720735 4.735534 12.214079 2.547520 18 C 1.376899 5.975926 7.738783 6.866181 4.436944 19 C 6.849913 5.235664 5.228201 14.214392 3.868260 20 C 6.833826 4.748453 5.279645 13.569549 3.843523 21 C 6.037215 2.198828 1.322792 12.228911 3.601930 22 C 2.314201 6.469315 7.936558 7.777844 4.815227 23 C 7.395296 5.394490 5.489145 14.490003 4.333708 24 C 2.452437 6.680767 8.575526 5.396151 5.542293 25 C 6.382909 1.324002 1.353016 11.677926 4.126074 26 C 3.742253 7.863645 9.648025 4.833224 6.833447 27 C 2.826974 6.471663 8.546616 4.835884 5.595193 28 C 4.876281 8.714801 10.565521 3.510769 7.929396 29 C 4.212093 7.477512 9.566408 3.513262 6.886455 30 C 5.070274 8.547312 10.533294 2.592311 7.958396 31 C 6.465506 9.675158 11.665391 1.162981 9.275067 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938062 2.728761 4.164274 9.415356 2.158745 34 H 4.041626 3.302527 3.920523 11.078129 2.193748 35 H 2.791938 5.283266 7.165772 9.308195 2.826725 36 H 4.061823 5.508580 6.980812 11.058170 2.766535 37 H 3.260286 6.386796 7.984136 10.143978 3.501833 38 H 3.774992 1.925954 4.058722 9.687464 1.934129 39 H 5.269810 3.571325 4.975137 11.512408 2.705360 40 H 7.581443 6.068690 5.778675 15.052826 4.731482 41 H 7.577021 5.328199 5.871601 13.982722 4.713250 42 H 6.389104 3.228093 2.150899 12.839201 4.010021 43 H 3.357817 7.328762 8.678647 7.750394 5.835050 44 H 7.087633 2.103157 2.149015 11.834680 4.960985 45 H 4.105941 8.283257 9.911556 5.634558 7.129685 46 H 2.443906 5.723360 7.881269 5.656882 4.807891 47 H 5.843634 9.667223 11.442176 3.490778 8.910941 48 H 4.841598 7.608378 9.757146 3.495431 7.210174 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622746 6.123514 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550338 7.042415 5.329560 3.583102 25 C 5.643704 3.476756 4.235512 6.570783 6.145168 26 C 6.169789 6.694217 8.339658 6.602527 4.730933 27 C 5.215049 5.789303 7.050699 5.375163 4.117687 28 C 7.360034 7.817307 9.441142 7.677034 5.977577 29 C 6.577040 7.055063 8.319621 6.646148 5.503325 30 C 7.541239 7.980821 9.438550 7.701962 6.306681 31 C 8.915674 9.301373 10.737037 9.008108 7.717562 32 H 1.094629 2.822271 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927142 6.401560 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035292 7.286220 6.982978 45 H 6.358112 6.878733 8.610587 6.908384 4.862726 46 H 4.558420 5.182133 6.200693 4.615535 3.706005 47 H 8.301082 8.724009 10.427181 8.651749 6.875909 48 H 7.039286 7.482016 8.566471 6.976523 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755281 4.310222 6.809763 4.518631 4.996292 22 C 6.656194 7.297198 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264699 9.168528 25 C 4.894753 4.354070 7.237858 5.569220 5.086679 26 C 9.127487 9.159552 2.511587 10.493204 10.524664 27 C 8.107862 7.575971 2.480669 9.411108 8.948720 28 C 10.321216 10.152112 3.780704 11.679793 11.530568 29 C 9.427926 8.743520 3.760706 10.714191 10.106065 30 C 10.462560 9.972275 4.273898 11.786863 11.347208 31 C 11.807380 11.189347 5.703207 13.117347 12.554714 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893014 4.128593 4.767425 4.172085 5.124042 35 H 4.569121 3.844840 4.088381 5.589675 4.998899 36 H 3.378499 2.996093 5.344813 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027172 2.917033 4.923154 5.084975 4.237063 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681444 4.797782 7.083157 4.371902 5.362606 43 H 7.574302 8.336877 2.219292 8.914750 9.587476 44 H 5.783226 4.907157 7.943572 6.353981 5.546863 45 H 9.253758 9.553595 2.745245 10.621338 10.892345 46 H 7.341407 6.612901 2.665625 8.600298 7.974766 47 H 11.254620 11.183735 4.657330 12.621731 12.560743 48 H 9.765433 8.823593 4.628496 10.997377 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065770 8.848587 0.000000 24 C 7.792458 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630084 7.918549 0.000000 26 C 8.851373 3.032192 11.106275 1.402987 9.050899 27 C 7.930113 3.775240 9.758726 1.402678 7.698271 28 C 9.879653 4.415258 12.209358 2.425239 9.864266 29 C 9.060563 4.958139 10.992460 2.425382 8.634718 30 C 9.979913 5.222074 12.164125 2.803843 9.679831 31 C 11.201527 6.627849 13.434240 4.233171 10.750024 32 H 4.947332 4.214904 4.833763 5.688160 6.037778 33 H 3.205688 3.820982 6.133926 4.623984 3.869280 34 H 2.649134 4.593440 5.115244 6.025273 4.136432 35 H 6.397498 4.862029 5.743172 4.889226 6.516802 36 H 6.149958 5.780856 4.329905 6.392615 6.577043 37 H 7.006400 4.633981 5.940664 5.357947 7.590262 38 H 3.680800 5.665395 5.137790 5.606103 3.147280 39 H 4.697099 7.280221 3.374801 7.422252 4.300536 40 H 5.026389 8.506839 2.162106 9.978848 6.313527 41 H 5.784522 9.435141 2.144341 9.843348 5.558586 42 H 1.081201 6.936453 5.155689 8.182330 3.147902 43 H 7.607423 1.080565 9.819371 2.949652 8.467677 44 H 3.133650 8.481639 6.222723 8.482699 1.081334 45 H 9.022619 2.737009 11.352026 2.164310 9.449657 46 H 7.310013 4.035906 8.850447 2.145745 6.970479 47 H 10.742390 5.077364 13.201397 3.408886 10.787347 48 H 9.372538 5.899548 11.143886 3.409092 8.716758 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716609 4.913675 6.811570 6.150929 7.004318 34 H 7.061207 6.471611 8.276093 7.777689 8.598587 35 H 6.222062 4.681315 7.161941 5.866652 7.015293 36 H 7.683693 6.360620 8.741679 7.599549 8.710862 37 H 6.510964 5.556085 7.609419 6.806595 7.744239 38 H 6.936636 5.244665 7.785589 6.317989 7.521594 39 H 8.811549 7.019149 9.696230 8.094243 9.382620 40 H 11.148402 10.234070 12.384022 11.564581 12.581122 41 H 11.224394 9.493885 12.157796 10.573601 11.867259 42 H 9.172648 8.482730 10.282013 9.669682 10.513964 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613590 8.111394 10.314273 8.924615 10.002794 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320163 3.263547 0.000000 34 H 9.958590 2.611845 1.780344 0.000000 35 H 8.257361 3.059554 4.242085 4.737530 0.000000 36 H 9.989860 2.501010 4.711166 4.534435 1.776647 37 H 9.054048 2.479002 4.849974 4.878903 1.774639 38 H 8.686703 4.034336 2.585391 3.458180 3.474124 39 H 10.530982 4.299395 4.528266 4.585515 3.528659 40 H 13.938372 4.494637 6.149186 4.652194 6.463426 41 H 13.012008 5.787591 6.604601 6.125180 5.557258 42 H 11.782213 4.908983 3.592257 2.550534 6.832417 43 H 6.639452 5.148674 4.663678 5.376071 5.918429 44 H 10.974799 6.969641 4.762682 5.188528 7.113231 45 H 4.582564 6.843820 5.922708 7.083081 6.687662 46 H 4.600573 5.566144 4.424525 5.963739 3.823673 47 H 2.673619 8.956554 7.701459 9.117124 8.181575 48 H 2.675608 8.044561 6.641000 8.301202 6.083917 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968736 6.161685 6.061819 4.950633 0.000000 41 H 4.505102 6.273832 4.788152 2.502344 4.298725 42 H 6.416381 7.182850 4.510509 5.360220 4.660047 43 H 6.816811 5.595018 6.660495 8.341606 9.345372 44 H 7.260883 8.336727 3.672705 4.689561 7.132959 45 H 7.995290 6.722494 7.465073 9.317524 11.187419 46 H 5.528199 4.943633 4.332829 5.999801 9.475947 47 H 9.728081 8.523254 8.816514 10.754358 13.287977 48 H 7.844783 7.220379 6.403118 8.068155 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480481 7.601264 0.000000 44 H 5.831083 4.164493 9.289955 0.000000 45 H 11.663235 9.220842 2.266865 10.095192 0.000000 46 H 8.473806 7.927359 4.788893 7.359085 4.295808 47 H 13.209490 11.097341 4.713984 11.244224 2.455380 48 H 10.516992 10.071941 6.344094 8.886296 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705506900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1633 757. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000280 -0.000001352 -0.000000957 2 9 0.000000145 -0.000001098 -0.000000346 3 9 -0.000000167 0.000000399 -0.000000066 4 8 -0.000000140 0.000000662 0.000000245 5 7 -0.000000190 -0.000000325 0.000001297 6 7 0.000000072 -0.000000043 -0.000000667 7 7 -0.000000215 0.000000036 0.000001739 8 7 -0.000000254 -0.000000495 0.000002407 9 7 -0.000000229 0.000001264 -0.000000003 10 6 -0.000000078 -0.000000018 0.000000102 11 6 0.000000036 -0.000000161 -0.000000741 12 6 0.000000012 -0.000000543 0.000000599 13 6 -0.000000140 0.000000079 -0.000000100 14 6 0.000000048 0.000000445 -0.000001269 15 6 0.000000150 -0.000000470 -0.000000666 16 6 0.000000197 -0.000000420 -0.000000183 17 6 0.000000015 0.000000760 0.000000340 18 6 0.000000034 -0.000000493 -0.000000665 19 6 0.000000115 -0.000000365 -0.000000077 20 6 -0.000000093 0.000000908 0.000000098 21 6 0.000000175 -0.000001154 0.000001750 22 6 0.000000230 -0.000001166 -0.000000759 23 6 -0.000000007 0.000000331 -0.000000036 24 6 0.000000100 -0.000000095 -0.000000493 25 6 -0.000000039 0.000000040 0.000002076 26 6 0.000000159 -0.000000444 -0.000000625 27 6 -0.000000101 0.000000624 -0.000000321 28 6 0.000000014 -0.000000123 -0.000000438 29 6 -0.000000117 0.000000990 -0.000000205 30 6 -0.000000089 0.000000611 -0.000000245 31 6 0.000000037 0.000001036 -0.000000217 32 1 0.000000195 -0.000000627 -0.000000932 33 1 -0.000000008 -0.000000635 0.000000632 34 1 0.000000143 -0.000001118 0.000000357 35 1 -0.000000029 0.000000885 -0.000001064 36 1 0.000000050 0.000000649 -0.000001245 37 1 0.000000116 0.000000297 -0.000001786 38 1 -0.000000113 0.000000630 0.000000752 39 1 -0.000000210 0.000001193 0.000000288 40 1 0.000000109 -0.000000812 -0.000000281 41 1 -0.000000228 0.000001414 0.000000213 42 1 0.000000053 -0.000001343 0.000001475 43 1 0.000000276 -0.000001572 -0.000000909 44 1 -0.000000309 0.000000539 0.000002599 45 1 0.000000202 -0.000000982 -0.000000849 46 1 -0.000000110 0.000000888 -0.000000224 47 1 0.000000107 -0.000000358 -0.000000599 48 1 -0.000000204 0.000001534 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000724 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 0.000000035 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 54 DE= -5.73D-11 DEPred=-4.09D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00276 0.00291 0.00361 0.00510 Eigenvalues --- 0.00584 0.00971 0.01287 0.01402 0.01488 Eigenvalues --- 0.01798 0.01898 0.01965 0.02049 0.02062 Eigenvalues --- 0.02126 0.02131 0.02154 0.02163 0.02173 Eigenvalues --- 0.02181 0.02196 0.02202 0.02219 0.02232 Eigenvalues --- 0.02244 0.02262 0.02269 0.02276 0.02309 Eigenvalues --- 0.02471 0.02508 0.02582 0.02890 0.03892 Eigenvalues --- 0.04836 0.04896 0.05523 0.05608 0.05677 Eigenvalues --- 0.05702 0.05856 0.06194 0.06539 0.06726 Eigenvalues --- 0.06958 0.08176 0.08354 0.09322 0.12435 Eigenvalues --- 0.14483 0.15001 0.15390 0.15970 0.16001 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16045 0.16114 0.16208 0.16839 0.17774 Eigenvalues --- 0.17809 0.18806 0.20124 0.22031 0.22158 Eigenvalues --- 0.22721 0.22809 0.23244 0.23945 0.24102 Eigenvalues --- 0.24310 0.24620 0.24782 0.24936 0.25029 Eigenvalues --- 0.25067 0.25752 0.25825 0.26369 0.27145 Eigenvalues --- 0.27376 0.28417 0.29351 0.30551 0.30794 Eigenvalues --- 0.32391 0.33093 0.33678 0.34440 0.34481 Eigenvalues --- 0.34530 0.34533 0.34818 0.34854 0.35180 Eigenvalues --- 0.35396 0.35418 0.35453 0.35484 0.35527 Eigenvalues --- 0.35586 0.35634 0.35709 0.35977 0.36029 Eigenvalues --- 0.36284 0.41372 0.41790 0.42399 0.42805 Eigenvalues --- 0.43265 0.44565 0.44689 0.45522 0.46223 Eigenvalues --- 0.46624 0.47108 0.47468 0.47546 0.47680 Eigenvalues --- 0.48378 0.48873 0.49638 0.50616 0.52235 Eigenvalues --- 0.53167 0.54130 0.55505 0.56619 0.61282 Eigenvalues --- 0.63256 0.67549 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.36194693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09072529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 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0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 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-0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000013 0.000004 NO Predicted change in Energy=-1.563336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730751 2.573136 2 9 0 -3.567916 -1.090228 1.752934 3 9 0 -7.014349 -1.105426 -1.411751 4 8 0 -0.869918 0.259110 -1.274030 5 7 0 -2.106302 2.040717 0.703474 6 7 0 1.543500 -1.027872 0.242235 7 7 0 -1.797454 2.734069 -0.414098 8 7 0 -3.462424 3.760859 0.708584 9 7 0 8.630851 0.988217 -1.660692 10 6 0 -1.555183 -0.221020 -0.146506 11 6 0 -0.890260 -1.574982 0.260692 12 6 0 -1.417047 0.802583 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529811 -0.933112 15 6 0 0.472515 -1.397061 0.874958 16 6 0 -3.968321 -0.881652 0.476793 17 6 0 -3.517375 -0.273637 -1.770356 18 6 0 2.644711 -0.978641 1.067318 19 6 0 -5.305813 -1.104430 0.193782 20 6 0 -4.851177 -0.484636 -2.105995 21 6 0 -3.101082 2.664948 1.355259 22 6 0 2.396621 -1.327559 2.372470 23 6 0 -5.725536 -0.896829 -1.112142 24 6 0 3.938125 -0.566814 0.502325 25 6 0 -2.640834 3.753587 -0.366400 26 6 0 5.121915 -0.609014 1.254145 27 6 0 3.997744 -0.117065 -0.824957 28 6 0 6.328520 -0.209960 0.703445 29 6 0 5.199909 0.283674 -1.386338 30 6 0 6.375430 0.240850 -0.624066 31 6 0 7.618760 0.652844 -1.196233 32 1 0 -1.537152 -2.017064 1.025091 33 1 0 -0.355835 1.022708 1.147668 34 1 0 -1.831615 0.413290 1.935264 35 1 0 -0.144042 -2.117024 -1.697063 36 1 0 -1.793262 -2.690976 -1.369758 37 1 0 -0.407325 -3.496459 -0.612081 38 1 0 -1.048424 1.217785 -1.335579 39 1 0 -2.809547 0.040308 -2.529203 40 1 0 -5.992641 -1.428032 0.966603 41 1 0 -5.212720 -0.335084 -3.117050 42 1 0 -3.517935 2.295165 2.281806 43 1 0 3.079460 -1.364563 3.209120 44 1 0 -2.653850 4.514878 -1.134221 45 1 0 5.107766 -0.963861 2.279550 46 1 0 3.082827 -0.086449 -1.406061 47 1 0 7.238778 -0.247473 1.292397 48 1 0 5.236064 0.631741 -2.413276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083347 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127294 4.790619 7 N 5.942570 4.738756 6.553856 2.779430 1.350959 8 N 7.164029 4.963350 6.386919 4.786867 2.190430 9 N 9.355744 12.836771 15.786628 9.536546 11.044614 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680110 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113991 6.389283 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530436 2.334832 2.344533 4.867327 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965354 3.804921 6.098010 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146334 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191807 6.585953 25 C 7.083211 5.367830 6.620453 4.021356 2.089085 26 C 4.708440 8.717426 12.435527 6.561049 7.718253 27 C 4.974110 8.051819 11.071919 4.902786 6.652181 28 C 6.082935 9.990783 13.539131 7.479835 8.729935 29 C 6.292520 9.413681 12.293021 6.070916 7.799695 30 C 6.769716 10.309802 13.480322 7.274465 8.771639 31 C 8.195134 11.699470 14.739941 8.498160 10.005594 32 H 2.771163 2.347932 6.063743 3.303351 4.110105 33 H 3.289653 3.892083 7.444151 2.590749 2.073110 34 H 3.410939 2.304030 6.353719 3.353833 2.059436 35 H 4.378511 4.967866 6.950241 2.520291 5.186506 36 H 4.785719 3.932301 5.456692 3.092691 5.175442 37 H 3.819359 4.623048 7.071724 3.841415 5.939488 38 H 5.213689 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869572 3.426820 6.118112 4.878676 2.132741 43 H 2.448619 6.810531 11.104259 6.191326 6.690764 44 H 8.018335 6.370902 7.118903 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060899 7.972094 46 H 4.900066 7.430962 10.148463 3.970016 5.991830 47 H 6.784564 10.849284 14.532726 8.520218 9.639147 48 H 7.115454 9.891033 12.413437 6.222519 8.099980 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646669 12.631244 0.000000 10 C 3.225518 2.977055 4.497123 10.368717 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563394 2.426982 3.608746 10.397241 1.547147 13 C 4.669054 3.428180 4.405819 11.816216 1.535060 14 C 3.024786 5.381841 7.023776 10.095920 2.552081 15 C 1.297555 4.886784 6.489650 8.870035 2.556955 16 C 5.518747 4.310427 4.675743 12.915277 2.578405 17 C 5.498350 3.720734 4.735539 12.214078 2.547520 18 C 1.376899 5.975921 7.738775 6.866181 4.436942 19 C 6.849912 5.235664 5.228207 14.214389 3.868260 20 C 6.833826 4.748452 5.279652 13.569550 3.843523 21 C 6.037208 2.198828 1.322792 12.228885 3.601931 22 C 2.314201 6.469316 7.936556 7.777843 4.815227 23 C 7.395296 5.394489 5.489152 14.490002 4.333707 24 C 2.452437 6.680758 8.575512 5.396151 5.542290 25 C 6.382902 1.324002 1.353016 11.677900 4.126075 26 C 3.742253 7.863645 9.648020 4.833224 6.833447 27 C 2.826974 6.471639 8.546588 4.835885 5.595186 28 C 4.876280 8.714796 10.565510 3.510769 7.929395 29 C 4.212094 7.477486 9.566375 3.513262 6.886448 30 C 5.070274 8.547296 10.533270 2.592311 7.958392 31 C 6.465507 9.675140 11.665364 1.162981 9.275063 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938054 2.728761 4.164272 9.415339 2.158745 34 H 4.041620 3.302527 3.920523 11.078115 2.193748 35 H 2.791940 5.283264 7.165773 9.308201 2.826725 36 H 4.061825 5.508577 6.980816 11.058175 2.766534 37 H 3.260291 6.386794 7.984137 10.143990 3.501833 38 H 3.774989 1.925953 4.058722 9.687454 1.934130 39 H 5.269810 3.571324 4.975141 11.512409 2.705359 40 H 7.581441 6.068691 5.778682 15.052822 4.731482 41 H 7.577022 5.328198 5.871607 13.982724 4.713250 42 H 6.389097 3.228093 2.150899 12.839175 4.010023 43 H 3.357817 7.328764 8.678644 7.750393 5.835051 44 H 7.087627 2.103157 2.149015 11.834652 4.960986 45 H 4.105940 8.283266 9.911562 5.634558 7.129688 46 H 2.443908 5.723326 7.881231 5.656883 4.807881 47 H 5.843633 9.667224 11.442171 3.490778 8.910942 48 H 4.841599 7.608343 9.757104 3.495431 7.210165 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836067 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622751 6.123517 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550330 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145167 26 C 6.169789 6.694215 8.339658 6.602525 4.730933 27 C 5.215050 5.789285 7.050694 5.375172 4.117687 28 C 7.360034 7.817302 9.441142 7.677035 5.977577 29 C 6.577041 7.055045 8.319616 6.646157 5.503326 30 C 7.541239 7.980809 9.438547 7.701967 6.306682 31 C 8.915675 9.301360 10.737034 9.008114 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095844 2.875903 3.927148 6.401564 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286219 6.982977 45 H 6.358111 6.878738 8.610589 6.908378 4.862725 46 H 4.558422 5.182108 6.200687 4.615550 3.706006 47 H 8.301081 8.724007 10.427182 8.651747 6.875909 48 H 7.039288 7.481993 8.566465 6.976536 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310226 6.809756 4.518637 4.996297 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894755 4.354073 7.237852 5.569223 5.086682 26 C 9.127486 9.159553 2.511587 10.493203 10.524665 27 C 8.107857 7.575969 2.480669 9.411105 8.948719 28 C 10.321214 10.152113 3.780704 11.679791 11.530569 29 C 9.427920 8.743518 3.760706 10.714187 10.106065 30 C 10.462556 9.972275 4.273898 11.786860 11.347209 31 C 11.807376 11.189347 5.703207 13.117345 12.554714 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172084 5.124041 35 H 4.569124 3.844843 4.088381 5.589679 4.998903 36 H 3.378503 2.996093 5.344814 4.159302 3.841982 37 H 4.550115 4.626077 4.298222 5.510571 5.572313 38 H 4.027173 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681452 4.797787 7.083149 4.371910 5.362613 43 H 7.574300 8.336878 2.219292 8.914747 9.587477 44 H 5.783228 4.907160 7.943567 6.353985 5.546866 45 H 9.253758 9.553597 2.745245 10.621338 10.892346 46 H 7.341401 6.612897 2.665625 8.600294 7.974765 47 H 11.254619 11.183737 4.657330 12.621730 12.560745 48 H 9.765426 8.823590 4.628496 10.997372 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792445 2.540160 9.803150 0.000000 25 C 2.088318 7.661292 5.630088 7.918538 0.000000 26 C 8.851368 3.032192 11.106275 1.402987 9.050896 27 C 7.930086 3.775240 9.758724 1.402679 7.698243 28 C 9.879643 4.415258 12.209358 2.425239 9.864258 29 C 9.060534 4.958139 10.992458 2.425382 8.634687 30 C 9.979892 5.222074 12.164124 2.803842 9.679810 31 C 11.201503 6.627849 13.434240 4.233171 10.750000 32 H 4.947335 4.214904 4.833762 5.688160 6.037779 33 H 3.205686 3.820982 6.133926 4.623974 3.869279 34 H 2.649134 4.593439 5.115244 6.025265 4.136433 35 H 6.397499 4.862028 5.743177 4.889228 6.516802 36 H 6.149961 5.780855 4.329909 6.392617 6.577043 37 H 7.006403 4.633981 5.940665 5.357953 7.590262 38 H 3.680800 5.665398 5.137791 5.606099 3.147280 39 H 4.697103 7.280222 3.374801 7.422253 4.300538 40 H 5.026395 8.506836 2.162106 9.978845 6.313531 41 H 5.784527 9.435142 2.144341 9.843350 5.558589 42 H 1.081201 6.936449 5.155697 8.182317 3.147903 43 H 7.607421 1.080565 9.819370 2.949652 8.467677 44 H 3.133651 8.481639 6.222726 8.482688 1.081334 45 H 9.022624 2.737009 11.352027 2.164310 9.449665 46 H 7.309979 4.035905 8.850444 2.145746 6.970442 47 H 10.742385 5.077364 13.201398 3.408886 10.787345 48 H 9.372501 5.899547 11.143884 3.409092 8.716716 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516408 8.392071 33 H 5.716607 4.913653 6.811564 6.150907 7.004304 34 H 7.061204 6.471594 8.276087 7.777672 8.598575 35 H 6.222060 4.681324 7.161940 5.866662 7.015298 36 H 7.683691 6.360627 8.741679 7.599557 8.710866 37 H 6.510963 5.556101 7.609421 6.806611 7.744248 38 H 6.936638 5.244652 7.785588 6.317975 7.521586 39 H 8.811551 7.019148 9.696232 8.094242 9.382620 40 H 11.148400 10.234066 12.384020 11.564577 12.581119 41 H 11.224396 9.493886 12.157798 10.573603 11.867261 42 H 9.172642 8.482705 10.282002 9.669653 10.513942 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613588 8.111365 10.314266 8.924583 10.002773 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320147 3.263549 0.000000 34 H 9.958577 2.611847 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737530 0.000000 36 H 9.989865 2.501010 4.711165 4.534436 1.776647 37 H 9.054059 2.479002 4.849972 4.878904 1.774639 38 H 8.686694 4.034336 2.585392 3.458181 3.474122 39 H 10.530983 4.299393 4.528266 4.585514 3.528662 40 H 13.938369 4.494637 6.149186 4.652194 6.463430 41 H 13.012010 5.787590 6.604601 6.125179 5.557263 42 H 11.782188 4.908988 3.592255 2.550534 6.832420 43 H 6.639451 5.148674 4.663678 5.376069 5.918428 44 H 10.974774 6.969642 4.762682 5.188529 7.113230 45 H 4.582564 6.843818 5.922715 7.083084 6.687655 46 H 4.600573 5.566146 4.424495 5.963718 3.823689 47 H 2.673619 8.956553 7.701458 9.117122 8.181572 48 H 2.675608 8.044563 6.640972 8.301181 6.083931 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136408 4.685589 2.431614 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416387 7.182854 4.510511 5.360224 4.660056 43 H 6.816811 5.595017 6.660498 8.341607 9.345368 44 H 7.260882 8.336727 3.672705 4.689562 7.132963 45 H 7.995284 6.722486 7.465080 9.317527 11.187418 46 H 5.528211 4.943656 4.332808 5.999798 9.475942 47 H 9.728079 8.523252 8.816516 10.754361 13.287975 48 H 7.844795 7.220400 6.403098 8.068153 11.905883 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601260 0.000000 44 H 5.831086 4.164493 9.289955 0.000000 45 H 11.663237 9.220845 2.266868 10.095201 0.000000 46 H 8.473806 7.927327 4.788892 7.359046 4.295808 47 H 13.209493 11.097334 4.713984 11.244223 2.455381 48 H 10.516993 10.071905 6.344092 8.886252 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707389733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2323 1853. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2301 2163. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 2 cycles NFock= 2 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 0.000000270 -0.000001345 -0.000000933 2 9 0.000000162 -0.000001111 -0.000000306 3 9 -0.000000104 0.000000407 -0.000000061 4 8 -0.000000103 0.000000704 0.000000285 5 7 0.000000002 -0.000000336 0.000001051 6 7 0.000000010 -0.000000093 -0.000000557 7 7 -0.000000280 0.000000045 0.000001945 8 7 -0.000000314 -0.000000340 0.000002318 9 7 -0.000000176 0.000001277 -0.000000030 10 6 -0.000000055 0.000000040 0.000000021 11 6 0.000000108 -0.000000215 -0.000000702 12 6 0.000000012 -0.000000501 0.000000585 13 6 -0.000000082 0.000000068 -0.000000024 14 6 0.000000032 0.000000437 -0.000001245 15 6 0.000000130 -0.000000430 -0.000000765 16 6 0.000000193 -0.000000414 -0.000000162 17 6 -0.000000062 0.000000777 0.000000232 18 6 0.000000147 -0.000000443 -0.000000626 19 6 0.000000051 -0.000000376 -0.000000124 20 6 -0.000000085 0.000000904 0.000000096 21 6 0.000000163 -0.000001146 0.000001683 22 6 0.000000223 -0.000001148 -0.000000869 23 6 -0.000000025 0.000000317 -0.000000031 24 6 0.000000060 -0.000000103 -0.000000516 25 6 -0.000000025 -0.000000041 0.000002088 26 6 0.000000139 -0.000000412 -0.000000660 27 6 -0.000000041 0.000000620 -0.000000315 28 6 0.000000040 -0.000000071 -0.000000558 29 6 -0.000000082 0.000000965 -0.000000149 30 6 -0.000000051 0.000000609 -0.000000260 31 6 -0.000000161 0.000000973 -0.000000122 32 1 0.000000180 -0.000000626 -0.000000922 33 1 0.000000003 -0.000000674 0.000000618 34 1 0.000000121 -0.000001132 0.000000395 35 1 -0.000000027 0.000000887 -0.000001068 36 1 0.000000034 0.000000632 -0.000001264 37 1 0.000000117 0.000000297 -0.000001796 38 1 -0.000000150 0.000000596 0.000000771 39 1 -0.000000220 0.000001210 0.000000277 40 1 0.000000118 -0.000000811 -0.000000282 41 1 -0.000000217 0.000001410 0.000000245 42 1 0.000000002 -0.000001379 0.000001565 43 1 0.000000291 -0.000001584 -0.000000896 44 1 -0.000000328 0.000000506 0.000002663 45 1 0.000000198 -0.000000973 -0.000000809 46 1 -0.000000094 0.000000871 -0.000000215 47 1 0.000000081 -0.000000349 -0.000000595 48 1 -0.000000203 0.000001500 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000723 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 0.000000036 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 2.50D-11 DEPred=-1.56D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00216 0.00296 0.00355 0.00538 Eigenvalues --- 0.00627 0.00974 0.01308 0.01407 0.01485 Eigenvalues --- 0.01797 0.01897 0.01974 0.02050 0.02063 Eigenvalues --- 0.02126 0.02131 0.02154 0.02164 0.02174 Eigenvalues --- 0.02182 0.02197 0.02202 0.02222 0.02233 Eigenvalues --- 0.02244 0.02263 0.02269 0.02275 0.02309 Eigenvalues --- 0.02472 0.02508 0.02588 0.02892 0.03902 Eigenvalues --- 0.04859 0.04898 0.05527 0.05612 0.05676 Eigenvalues --- 0.05702 0.05858 0.06205 0.06545 0.06720 Eigenvalues --- 0.06967 0.08175 0.08358 0.09329 0.12561 Eigenvalues --- 0.14609 0.15172 0.15474 0.15975 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16021 Eigenvalues --- 0.16046 0.16099 0.16215 0.16856 0.17691 Eigenvalues --- 0.17821 0.18794 0.20087 0.22029 0.22120 Eigenvalues --- 0.22717 0.22803 0.23290 0.24014 0.24096 Eigenvalues --- 0.24339 0.24624 0.24782 0.24941 0.25032 Eigenvalues --- 0.25086 0.25744 0.25834 0.26391 0.27148 Eigenvalues --- 0.27407 0.28436 0.29344 0.30534 0.30831 Eigenvalues --- 0.32381 0.33110 0.33636 0.34444 0.34499 Eigenvalues --- 0.34516 0.34584 0.34814 0.34927 0.35193 Eigenvalues --- 0.35396 0.35418 0.35457 0.35488 0.35530 Eigenvalues --- 0.35593 0.35634 0.35727 0.36000 0.36031 Eigenvalues --- 0.36252 0.41380 0.41755 0.42426 0.42797 Eigenvalues --- 0.43272 0.44411 0.45005 0.45523 0.46233 Eigenvalues --- 0.46634 0.47104 0.47491 0.47552 0.47753 Eigenvalues --- 0.48370 0.48786 0.49541 0.50522 0.52052 Eigenvalues --- 0.53166 0.54066 0.55707 0.56630 0.61209 Eigenvalues --- 0.63339 0.67793 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.97729240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02679502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 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0.00000 -3.04869 D47 1.13463 -0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 -0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 -0.00000 -0.00000 1.12553 D55 -0.97632 0.00000 0.00000 -0.00001 -0.00001 -0.97633 D56 -3.06660 -0.00000 0.00000 -0.00001 -0.00001 -3.06660 D57 -1.06945 0.00000 0.00000 -0.00000 -0.00000 -1.06946 D58 3.11187 0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 0.00000 0.00000 -0.00001 -0.00001 1.02159 D60 -3.11831 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00001 -0.00001 1.06301 D62 -1.02727 -0.00000 0.00000 -0.00001 -0.00001 -1.02727 D63 1.93801 -0.00000 0.00000 -0.00003 -0.00003 1.93798 D64 -1.23221 -0.00000 0.00000 -0.00003 -0.00003 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D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 -0.00001 -0.00001 -3.13465 D87 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D88 0.00177 0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.04038 -0.00000 0.00000 -0.00008 -0.00008 -3.04046 D90 0.10196 -0.00000 0.00000 -0.00008 -0.00008 0.10188 D91 0.10660 -0.00000 0.00000 -0.00009 -0.00009 0.10652 D92 -3.03425 -0.00000 0.00000 -0.00009 -0.00009 -3.03433 D93 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 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3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.171614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730708 2.573138 2 9 0 -3.567923 -1.090255 1.752915 3 9 0 -7.014331 -1.105440 -1.411798 4 8 0 -0.869913 0.259158 -1.274003 5 7 0 -2.106336 2.040716 0.703520 6 7 0 1.543510 -1.027862 0.242230 7 7 0 -1.797490 2.734093 -0.414036 8 7 0 -3.462494 3.760831 0.708642 9 7 0 8.630883 0.988112 -1.660733 10 6 0 -1.555184 -0.220999 -0.146494 11 6 0 -0.890252 -1.574962 0.260686 12 6 0 -1.417067 0.802587 1.005401 13 6 0 -3.035679 -0.462131 -0.472680 14 6 0 -0.804266 -2.529775 -0.933129 15 6 0 0.472521 -1.397038 0.874955 16 6 0 -3.968320 -0.881663 0.476774 17 6 0 -3.517363 -0.273608 -1.770361 18 6 0 2.644719 -0.978621 1.067315 19 6 0 -5.305807 -1.104452 0.193749 20 6 0 -4.851160 -0.484615 -2.106014 21 6 0 -3.101138 2.664915 1.355303 22 6 0 2.396623 -1.327522 2.372471 23 6 0 -5.725523 -0.896834 -1.112174 24 6 0 3.938137 -0.566813 0.502318 25 6 0 -2.640891 3.753592 -0.366332 26 6 0 5.121910 -0.608917 1.254170 27 6 0 3.997779 -0.117184 -0.825004 28 6 0 6.328520 -0.209890 0.703461 29 6 0 5.199949 0.283528 -1.386394 30 6 0 6.375452 0.240797 -0.624090 31 6 0 7.618788 0.652762 -1.196267 32 1 0 -1.537141 -2.017057 1.025080 33 1 0 -0.355859 1.022722 1.147706 34 1 0 -1.831635 0.413275 1.935286 35 1 0 -0.144035 -2.116973 -1.697077 36 1 0 -1.793247 -2.690946 -1.369774 37 1 0 -0.407299 -3.496423 -0.612111 38 1 0 -1.048434 1.217830 -1.335541 39 1 0 -2.809533 0.040357 -2.529198 40 1 0 -5.992638 -1.428072 0.966560 41 1 0 -5.212696 -0.335051 -3.117070 42 1 0 -3.517995 2.295108 2.281838 43 1 0 3.079460 -1.364525 3.209122 44 1 0 -2.653913 4.514896 -1.134140 45 1 0 5.107745 -0.963662 2.279611 46 1 0 3.082874 -0.086638 -1.406132 47 1 0 7.238764 -0.247328 1.292439 48 1 0 5.236120 0.631501 -2.413363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.621996 4.273454 6.295632 0.000000 5 N 5.083319 3.611156 6.201716 2.934841 0.000000 6 N 2.562673 5.330367 8.716563 3.127298 4.790651 7 N 5.942541 4.738750 6.553852 2.779433 1.350958 8 N 7.164001 4.963331 6.386893 4.786864 2.190430 9 N 9.355746 12.836802 15.786629 9.536565 11.044707 10 C 3.867703 2.900773 5.673228 1.404073 2.478235 11 C 2.835581 3.103484 6.365690 2.391585 3.840324 12 C 3.680083 2.961049 6.388488 2.406320 1.448858 13 C 5.016748 2.372994 4.138292 2.419281 2.917425 14 C 3.915060 4.113983 6.389270 2.810454 5.026271 15 C 1.751725 4.146097 7.833724 3.027067 4.300936 16 C 5.226467 1.353649 3.590956 3.737220 3.472564 17 C 6.256457 3.617036 3.612382 2.745760 3.669766 18 C 2.539318 6.251354 9.972930 4.400739 5.641035 19 C 6.530439 2.334833 2.344533 4.867328 4.515370 20 C 7.399077 4.111548 2.355137 4.134702 4.669565 21 C 5.965326 3.804903 6.097992 4.204674 1.343159 22 C 1.713465 6.001329 10.145741 5.146317 5.865754 23 C 7.491587 3.591850 1.339521 4.993942 5.002446 24 C 3.981114 7.627511 11.131510 5.191810 6.585996 25 C 7.083182 5.367817 6.620436 4.021356 2.089085 26 C 4.708441 8.717433 12.435525 6.561033 7.718246 27 C 4.974112 8.051856 11.071926 4.902821 6.652303 28 C 6.082935 9.990795 13.539129 7.479827 8.729950 29 C 6.292522 9.413720 12.293027 6.070951 7.799824 30 C 6.769717 10.309829 13.480324 7.274479 8.771716 31 C 8.195136 11.699499 14.739942 8.498177 10.005680 32 H 2.771166 2.347931 6.063747 3.303352 4.110099 33 H 3.289621 3.892083 7.444151 2.590745 2.073110 34 H 3.410914 2.304031 6.353724 3.353833 2.059436 35 H 4.378525 4.967858 6.950220 2.520295 5.186509 36 H 4.785730 3.932286 5.456676 3.092706 5.175442 37 H 3.819381 4.623044 7.071717 3.841419 5.939488 38 H 5.213667 4.605828 6.402760 0.977092 2.440096 39 H 6.464817 4.493321 4.499085 2.320671 3.866056 40 H 6.931589 2.571326 2.608551 5.840306 5.215844 41 H 8.354726 5.195418 2.597564 4.754971 5.467234 42 H 5.869546 3.426797 6.118091 4.878672 2.132741 43 H 2.448617 6.810541 11.104263 6.191309 6.690755 44 H 8.018306 6.370889 7.118885 4.616658 3.130239 45 H 4.440945 8.692563 12.672463 7.060868 7.972034 46 H 4.900069 7.431011 10.148475 3.970083 5.992009 47 H 6.784564 10.849288 14.532721 8.520199 9.639132 48 H 7.115457 9.891081 12.413446 6.222573 8.100155 6 7 8 9 10 6 N 0.000000 7 N 5.073979 0.000000 8 N 6.943284 2.255402 0.000000 9 N 7.610274 10.646768 12.631377 0.000000 10 C 3.225529 2.977055 4.497116 10.368743 0.000000 11 C 2.494565 4.454917 5.940351 10.045557 1.562417 12 C 3.563424 2.426982 3.608746 10.397307 1.547147 13 C 4.669060 3.428177 4.405803 11.816233 1.535060 14 C 3.024775 5.381846 7.023768 10.095889 2.552082 15 C 1.297555 4.886787 6.489654 8.870035 2.556954 16 C 5.518755 4.310422 4.675722 12.915298 2.578404 17 C 5.498350 3.720732 4.735521 12.214083 2.547520 18 C 1.376899 5.975940 7.738805 6.866182 4.436948 19 C 6.849917 5.235659 5.228183 14.214404 3.868259 20 C 6.833825 4.748449 5.279630 13.569550 3.843522 21 C 6.037241 2.198828 1.322792 12.229001 3.601925 22 C 2.314200 6.469306 7.936555 7.777846 4.815221 23 C 7.395297 5.394486 5.489127 14.490008 4.333707 24 C 2.452437 6.680801 8.575571 5.396151 5.542303 25 C 6.382935 1.324001 1.353017 11.678024 4.126071 26 C 3.742257 7.863633 9.648020 4.833224 6.833442 27 C 2.826970 6.471770 8.546739 4.835884 5.595226 28 C 4.876283 8.714807 10.565539 3.510769 7.929397 29 C 4.212090 7.477626 9.566542 3.513262 6.886488 30 C 5.070273 8.547375 10.533376 2.592311 7.958413 31 C 6.465506 9.675231 11.665486 1.162981 9.275087 32 H 3.328930 4.971144 6.098451 10.937703 2.144467 33 H 2.938091 2.728760 4.164277 9.415416 2.158744 34 H 4.041647 3.302526 3.920522 11.078180 2.193749 35 H 2.791932 5.283271 7.165768 9.308172 2.826724 36 H 4.061817 5.508585 6.980804 11.058147 2.766537 37 H 3.260268 6.386798 7.984130 10.143934 3.501834 38 H 3.775005 1.925957 4.058722 9.687502 1.934129 39 H 5.269809 3.571325 4.975128 11.512410 2.705361 40 H 7.581448 6.068685 5.778656 15.052840 4.731481 41 H 7.577018 5.328196 5.871586 13.982717 4.713250 42 H 6.389128 3.228093 2.150899 12.839289 4.010015 43 H 3.357817 7.328751 8.678643 7.750399 5.835044 44 H 7.087660 2.103157 2.149015 11.834785 4.960983 45 H 4.105948 8.283199 9.911497 5.634557 7.129667 46 H 2.443898 5.723524 7.881442 5.656882 4.807943 47 H 5.843637 9.667203 11.442162 3.490778 8.910934 48 H 4.841593 7.608539 9.757331 3.495431 7.210219 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903596 3.076747 0.000000 15 C 1.505368 2.902742 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836058 4.488344 17 C 3.566565 3.643390 1.396974 3.626589 4.917211 18 C 3.674546 4.435610 5.908068 4.278241 2.220477 19 C 4.441057 4.406572 2.451568 4.854408 5.825696 20 C 4.741193 4.809447 2.442182 4.683555 6.169300 21 C 4.905381 2.535112 3.622737 6.123508 5.431504 22 C 3.914640 4.577169 6.193036 4.755848 2.439171 23 C 5.071928 5.092637 2.798782 5.188191 6.527989 24 C 4.938429 5.550366 7.042421 5.329550 3.583102 25 C 5.643702 3.476756 4.235504 6.570781 6.145170 26 C 6.169793 6.694210 8.339654 6.602540 4.730936 27 C 5.215044 5.789380 7.050720 5.375120 4.117685 28 C 7.360036 7.817314 9.441142 7.677039 5.977579 29 C 6.577036 7.055140 8.319642 6.646105 5.503323 30 C 7.541238 7.980865 9.438561 7.701943 6.306682 31 C 8.915673 9.301422 10.737049 9.008086 7.717562 32 H 1.094629 2.822268 2.628060 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141398 2.572128 34 H 2.764701 1.090007 2.830965 4.236134 3.116195 35 H 2.164129 4.177060 3.549543 1.090838 2.741130 36 H 2.172377 4.241195 2.704816 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718982 38 H 3.220660 2.405895 2.741522 3.777049 3.746616 39 H 3.751846 3.874706 2.129062 3.629616 4.942291 40 H 5.153075 5.090501 3.427544 5.633984 6.465883 41 H 5.624068 5.718023 3.427586 5.387084 7.027501 42 H 5.095835 2.875902 3.927132 6.401550 5.615647 43 H 4.949360 5.456328 7.194784 5.796497 3.499361 44 H 6.491719 4.459671 5.035283 7.286220 6.982981 45 H 6.358121 6.878693 8.610575 6.908420 4.862733 46 H 4.558412 5.182246 6.200727 4.615463 3.706001 47 H 8.301085 8.723997 10.427175 8.651765 6.875912 48 H 7.039279 7.482120 8.566501 6.976462 6.133504 16 17 18 19 20 16 C 0.000000 17 C 2.371225 0.000000 18 C 6.640061 6.820608 0.000000 19 C 1.385139 2.783265 7.999363 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755268 4.310213 6.809784 4.518618 4.996282 22 C 6.656196 7.297192 1.373577 8.007747 8.561405 23 C 2.369124 2.386963 8.649729 1.387336 1.386417 24 C 7.912764 7.799712 1.470285 9.264706 9.168527 25 C 4.894741 4.354061 7.237876 5.569207 5.086668 26 C 9.127487 9.159545 2.511588 10.493205 10.524657 27 C 8.107884 7.575983 2.480669 9.411125 8.948726 28 C 10.321220 10.152106 3.780705 11.679795 11.530562 29 C 9.427948 8.743532 3.760706 10.714208 10.106071 30 C 10.462573 9.972278 4.273898 11.786873 11.347208 31 C 11.807395 11.189352 5.703208 13.117359 12.554714 32 H 2.738684 3.843877 4.309070 3.965704 4.809870 33 H 4.138443 4.493406 3.607673 5.471462 5.750347 34 H 2.893017 4.128597 4.767440 4.172089 5.124045 35 H 4.569111 3.844829 4.088380 5.589662 4.998884 36 H 3.378488 2.996092 5.344811 4.159284 3.841975 37 H 4.550110 4.626076 4.298210 5.510564 5.572309 38 H 4.027170 2.917030 4.923158 5.084973 4.237060 39 H 3.350937 1.084173 6.612268 3.867352 2.150098 40 H 2.153211 3.866590 8.649629 1.083376 3.410835 41 H 3.842261 2.166000 8.925370 3.400319 1.084118 42 H 3.681430 4.797773 7.083178 4.371888 5.362596 43 H 7.574304 8.336872 2.219293 8.914753 9.587473 44 H 5.783214 4.907147 7.943591 6.353968 5.546850 45 H 9.253750 9.553582 2.745247 10.621333 10.892335 46 H 7.341439 6.612922 2.665624 8.600322 7.974779 47 H 11.254618 11.183725 4.657330 12.621729 12.560734 48 H 9.765463 8.823612 4.628496 10.997399 10.153491 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065758 8.848587 0.000000 24 C 7.792499 2.540160 9.803153 0.000000 25 C 2.088318 7.661286 5.630072 7.918589 0.000000 26 C 8.851368 3.032191 11.106272 1.402987 9.050889 27 C 7.930222 3.775243 9.758735 1.402679 7.698391 28 C 9.879668 4.415258 12.209356 2.425239 9.864278 29 C 9.060681 4.958143 10.992469 2.425383 8.634850 30 C 9.979985 5.222077 12.164129 2.803843 9.679907 31 C 11.201610 6.627852 13.434245 4.233172 10.750113 32 H 4.947322 4.214904 4.833766 5.688159 6.037772 33 H 3.205691 3.820975 6.133926 4.624018 3.869281 34 H 2.649133 4.593437 5.115248 6.025299 4.136431 35 H 6.397494 4.862036 5.743158 4.889218 6.516802 36 H 6.149949 5.780859 4.329895 6.392608 6.577041 37 H 7.006395 4.633987 5.940659 5.357926 7.590261 38 H 3.680800 5.665384 5.137788 5.606118 3.147281 39 H 4.697094 7.280213 3.374801 7.422250 4.300529 40 H 5.026375 8.506844 2.162106 9.978856 6.313514 41 H 5.784513 9.435136 2.144341 9.843344 5.558575 42 H 1.081201 6.936452 5.155676 8.182371 3.147903 43 H 7.607419 1.080565 9.819372 2.949654 8.467669 44 H 3.133650 8.481632 6.222708 8.482740 1.081334 45 H 9.022564 2.737006 11.352020 2.164311 9.449595 46 H 7.310168 4.035910 8.850462 2.145745 6.970655 47 H 10.742377 5.077363 13.201392 3.408886 10.787328 48 H 9.372699 5.899552 11.143900 3.409092 8.716942 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425825 0.000000 30 C 2.412725 2.412850 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810162 6.137399 8.076999 7.516401 8.392068 33 H 5.716601 4.913769 6.811578 6.151021 7.004371 34 H 7.061202 6.471680 8.276101 7.777760 8.598630 35 H 6.222079 4.681270 7.161949 5.866608 7.015275 36 H 7.683706 6.360582 8.741684 7.599511 8.710845 37 H 6.510979 5.556014 7.609420 6.806524 7.744202 38 H 6.936624 5.244728 7.785586 6.318052 7.521624 39 H 8.811539 7.019159 9.696222 8.094253 9.382620 40 H 11.148404 10.234088 12.384027 11.564599 12.581135 41 H 11.224385 9.493886 12.157787 10.573602 11.867254 42 H 9.172645 8.482834 10.282030 9.669794 10.514034 43 H 2.926497 4.321267 4.262383 5.322717 5.304163 44 H 9.613579 8.111518 10.314285 8.924755 10.002875 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392293 1.084294 3.872956 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792515 0.000000 33 H 8.320220 3.263545 0.000000 34 H 9.958637 2.611841 1.780343 0.000000 35 H 8.257339 3.059554 4.242092 4.737532 0.000000 36 H 9.989839 2.501009 4.711170 4.534433 1.776647 37 H 9.054007 2.479004 4.849976 4.878903 1.774638 38 H 8.686738 4.034336 2.585391 3.458182 3.474127 39 H 10.530983 4.299399 4.528265 4.585518 3.528651 40 H 13.938386 4.494639 6.149186 4.652197 6.463413 41 H 13.012003 5.787595 6.604599 6.125183 5.557243 42 H 11.782293 4.908971 3.592259 2.550531 6.832411 43 H 6.639458 5.148674 4.663668 5.376066 5.918436 44 H 10.974895 6.969636 4.762684 5.188527 7.113232 45 H 4.582563 6.843829 5.922659 7.083043 6.687702 46 H 4.600573 5.566134 4.424664 5.963839 3.823591 47 H 2.673619 8.956558 7.701446 9.117114 8.181595 48 H 2.675608 8.044552 6.641121 8.301296 6.083851 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979252 4.812337 0.000000 39 H 3.136418 4.685591 2.431611 0.000000 40 H 4.968721 6.161679 6.061817 4.950633 0.000000 41 H 4.505099 6.273829 4.788149 2.502342 4.298725 42 H 6.416367 7.182841 4.510509 5.360214 4.660031 43 H 6.816814 5.595024 6.660483 8.341598 9.345378 44 H 7.260884 8.336727 3.672706 4.689553 7.132945 45 H 7.995324 6.722547 7.465036 9.317509 11.187416 46 H 5.528137 4.943522 4.332934 5.999822 9.475971 47 H 9.728097 8.523274 8.816496 10.754345 13.287978 48 H 7.844727 7.220280 6.403210 8.068172 11.905911 41 42 43 44 45 41 H 0.000000 42 H 6.240029 0.000000 43 H 10.480476 7.601262 0.000000 44 H 5.831070 4.164493 9.289946 0.000000 45 H 11.663225 9.220790 2.266853 10.095129 0.000000 46 H 8.473812 7.927503 4.788901 7.359268 4.295808 47 H 13.209478 11.097331 4.713981 11.244204 2.455378 48 H 10.516995 10.072091 6.344103 8.886495 4.958328 46 47 48 46 H 0.000000 47 H 4.957774 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740833 0.0626761 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5700081077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3659 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3659 231. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000076 -0.000001224 -0.000001084 2 9 0.000000107 -0.000001121 -0.000000338 3 9 -0.000000069 0.000000409 -0.000000016 4 8 -0.000000228 0.000000486 0.000000008 5 7 -0.000000271 -0.000000787 0.000001659 6 7 0.000000294 0.000000071 -0.000000681 7 7 0.000000017 0.000000250 0.000001263 8 7 0.000000194 -0.000000635 0.000002167 9 7 -0.000000148 0.000001307 -0.000000040 10 6 0.000000238 -0.000000113 0.000000292 11 6 0.000000029 -0.000000105 -0.000000691 12 6 0.000000051 -0.000000645 0.000000492 13 6 -0.000000030 0.000000227 -0.000000291 14 6 0.000000098 0.000000375 -0.000001322 15 6 0.000000174 -0.000000643 -0.000000470 16 6 -0.000000173 -0.000000574 0.000000214 17 6 -0.000000107 0.000000764 0.000000131 18 6 -0.000000180 -0.000000457 -0.000000822 19 6 0.000000153 -0.000000327 -0.000000120 20 6 -0.000000367 0.000000819 0.000000234 21 6 -0.000000013 -0.000000819 0.000001732 22 6 0.000000378 -0.000001290 -0.000000659 23 6 0.000000160 0.000000411 -0.000000216 24 6 0.000000114 -0.000000052 -0.000000573 25 6 -0.000000605 0.000000340 0.000002403 26 6 0.000000221 -0.000000457 -0.000000595 27 6 -0.000000131 0.000000650 -0.000000373 28 6 -0.000000002 -0.000000172 -0.000000388 29 6 -0.000000068 0.000000989 -0.000000073 30 6 0.000000001 0.000000686 -0.000000411 31 6 -0.000000191 0.000000957 -0.000000111 32 1 0.000000178 -0.000000649 -0.000000933 33 1 0.000000054 -0.000000547 0.000000669 34 1 0.000000103 -0.000001191 0.000000391 35 1 -0.000000016 0.000000931 -0.000001062 36 1 0.000000013 0.000000676 -0.000001237 37 1 0.000000082 0.000000338 -0.000001753 38 1 -0.000000098 0.000000715 0.000000859 39 1 -0.000000083 0.000001203 0.000000279 40 1 0.000000144 -0.000000806 -0.000000303 41 1 -0.000000208 0.000001412 0.000000245 42 1 0.000000032 -0.000001339 0.000001452 43 1 0.000000314 -0.000001555 -0.000000916 44 1 -0.000000246 0.000000417 0.000002634 45 1 0.000000189 -0.000001021 -0.000000859 46 1 -0.000000087 0.000000913 -0.000000189 47 1 0.000000138 -0.000000377 -0.000000597 48 1 -0.000000232 0.000001560 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000077 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 56 DE= 2.27D-11 DEPred=-2.17D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00286 0.00293 0.00362 0.00518 Eigenvalues --- 0.00590 0.00973 0.01292 0.01404 0.01485 Eigenvalues --- 0.01799 0.01895 0.01957 0.02050 0.02063 Eigenvalues --- 0.02126 0.02130 0.02152 0.02163 0.02174 Eigenvalues --- 0.02181 0.02195 0.02202 0.02220 0.02233 Eigenvalues --- 0.02245 0.02262 0.02269 0.02284 0.02329 Eigenvalues --- 0.02471 0.02509 0.02589 0.02892 0.03893 Eigenvalues --- 0.04828 0.04897 0.05525 0.05608 0.05674 Eigenvalues --- 0.05701 0.05857 0.06206 0.06538 0.06715 Eigenvalues --- 0.06968 0.08182 0.08350 0.09324 0.12440 Eigenvalues --- 0.14478 0.14977 0.15467 0.15972 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16019 Eigenvalues --- 0.16045 0.16090 0.16210 0.16844 0.17724 Eigenvalues --- 0.17820 0.18788 0.20081 0.22025 0.22165 Eigenvalues --- 0.22717 0.22846 0.23248 0.23964 0.24100 Eigenvalues --- 0.24321 0.24622 0.24779 0.24943 0.25030 Eigenvalues --- 0.25084 0.25722 0.25826 0.26377 0.27148 Eigenvalues --- 0.27367 0.28427 0.29368 0.30543 0.30802 Eigenvalues --- 0.32398 0.33125 0.33644 0.34443 0.34490 Eigenvalues --- 0.34518 0.34573 0.34818 0.34907 0.35185 Eigenvalues --- 0.35395 0.35418 0.35457 0.35488 0.35528 Eigenvalues --- 0.35584 0.35635 0.35719 0.35990 0.36030 Eigenvalues --- 0.36242 0.41329 0.41733 0.42393 0.42793 Eigenvalues --- 0.43245 0.44588 0.44880 0.45531 0.46211 Eigenvalues --- 0.46608 0.46989 0.47480 0.47555 0.47626 Eigenvalues --- 0.48380 0.48686 0.49480 0.50573 0.52263 Eigenvalues --- 0.53157 0.54054 0.55494 0.56633 0.61212 Eigenvalues --- 0.63144 0.67609 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.06966773D-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: 0.31227 0.68773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 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0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 0.00000 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2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 -0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 -0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 -0.00000 0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 -0.00000 0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 0.00000 2.15683 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A72 2.10929 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 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-3.13924 0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 -0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D86 -3.13465 0.00000 0.00001 -0.00000 0.00001 -3.13464 D87 3.13829 -0.00000 -0.00001 -0.00000 -0.00001 3.13829 D88 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04046 0.00000 0.00005 -0.00000 0.00005 -3.04040 D90 0.10188 0.00000 0.00006 -0.00000 0.00005 0.10193 D91 0.10652 0.00000 0.00006 -0.00000 0.00006 0.10658 D92 -3.03433 0.00000 0.00006 -0.00000 0.00006 -3.03427 D93 3.14154 -0.00000 0.00000 -0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 -0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 -0.00000 0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 -0.00000 0.00000 -0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01369 0.00000 0.00001 -0.00000 0.00001 0.01370 D103 0.00482 -0.00000 0.00000 -0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00001 -0.00000 0.00001 -3.12863 D105 3.13690 -0.00000 -0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 -0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D111 3.13120 0.00000 -0.00001 0.00000 -0.00001 3.13120 D112 -0.00658 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.921769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730739 2.573137 2 9 0 -3.567919 -1.090240 1.752928 3 9 0 -7.014344 -1.105430 -1.411766 4 8 0 -0.869917 0.259124 -1.274021 5 7 0 -2.106312 2.040717 0.703487 6 7 0 1.543503 -1.027868 0.242234 7 7 0 -1.797462 2.734077 -0.414079 8 7 0 -3.462442 3.760853 0.708601 9 7 0 8.630860 0.988187 -1.660705 10 6 0 -1.555183 -0.221014 -0.146502 11 6 0 -0.890258 -1.574976 0.260691 12 6 0 -1.417054 0.802583 1.005380 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804276 -2.529801 -0.933116 15 6 0 0.472517 -1.397054 0.874958 16 6 0 -3.968321 -0.881657 0.476787 17 6 0 -3.517372 -0.273627 -1.770357 18 6 0 2.644713 -0.978635 1.067317 19 6 0 -5.305811 -1.104439 0.193771 20 6 0 -4.851172 -0.484629 -2.106000 21 6 0 -3.101098 2.664939 1.355271 22 6 0 2.396622 -1.327550 2.372470 23 6 0 -5.725533 -0.896831 -1.112152 24 6 0 3.938128 -0.566813 0.502323 25 6 0 -2.640847 3.753590 -0.366380 26 6 0 5.121913 -0.608983 1.254152 27 6 0 3.997754 -0.117101 -0.824972 28 6 0 6.328519 -0.209938 0.703450 29 6 0 5.199921 0.283630 -1.386355 30 6 0 6.375436 0.240835 -0.624074 31 6 0 7.618767 0.652820 -1.196244 32 1 0 -1.537149 -2.017063 1.025089 33 1 0 -0.355843 1.022711 1.147682 34 1 0 -1.831623 0.413285 1.935270 35 1 0 -0.144040 -2.117009 -1.697066 36 1 0 -1.793258 -2.690967 -1.369762 37 1 0 -0.407318 -3.496449 -0.612089 38 1 0 -1.048426 1.217798 -1.335566 39 1 0 -2.809543 0.040324 -2.529201 40 1 0 -5.992640 -1.428047 0.966589 41 1 0 -5.212713 -0.335072 -3.117056 42 1 0 -3.517955 2.295150 2.281814 43 1 0 3.079461 -1.364554 3.209120 44 1 0 -2.653863 4.514885 -1.134196 45 1 0 5.107760 -0.963799 2.279569 46 1 0 3.082840 -0.086507 -1.406083 47 1 0 7.238773 -0.247427 1.292409 48 1 0 5.236080 0.631668 -2.413303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083340 3.611164 6.201719 2.934840 0.000000 6 N 2.562673 5.330358 8.716563 3.127294 4.790628 7 N 5.942561 4.738758 6.553857 2.779430 1.350959 8 N 7.164021 4.963350 6.386915 4.786866 2.190430 9 N 9.355744 12.836781 15.786628 9.536551 11.044640 10 C 3.867713 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680103 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915050 4.113987 6.389279 2.810450 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251344 9.972929 4.400742 5.641019 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965347 3.804921 6.098006 4.204675 1.343158 22 C 1.713465 6.001324 10.145741 5.146329 5.865760 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627498 11.131509 5.191807 6.585965 25 C 7.083203 5.367831 6.620452 4.021356 2.089085 26 C 4.708441 8.717429 12.435527 6.561044 7.718250 27 C 4.974110 8.051830 11.071921 4.902796 6.652217 28 C 6.082935 9.990787 13.539130 7.479832 8.729939 29 C 6.292520 9.413693 12.293022 6.070926 7.799733 30 C 6.769716 10.309811 13.480323 7.274469 8.771661 31 C 8.195134 11.699479 14.739941 8.498165 10.005619 32 H 2.771164 2.347930 6.063745 3.303351 4.110103 33 H 3.289643 3.892083 7.444151 2.590749 2.073110 34 H 3.410934 2.304030 6.353719 3.353833 2.059436 35 H 4.378515 4.967862 6.950235 2.520292 5.186507 36 H 4.785722 3.932295 5.456687 3.092695 5.175442 37 H 3.819365 4.623045 7.071722 3.841416 5.939488 38 H 5.213682 4.605831 6.402763 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320668 3.866054 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869567 3.426818 6.118106 4.878675 2.132741 43 H 2.448618 6.810535 11.104262 6.191322 6.690763 44 H 8.018326 6.370903 7.118903 4.616657 3.130240 45 H 4.440945 8.692567 12.672467 7.060889 7.972075 46 H 4.900067 7.430977 10.148467 3.970036 5.991884 47 H 6.784564 10.849285 14.532725 8.520212 9.639142 48 H 7.115455 9.891048 12.413439 6.222535 8.100032 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943258 2.255401 0.000000 9 N 7.610275 10.646695 12.631280 0.000000 10 C 3.225521 2.977055 4.497122 10.368725 0.000000 11 C 2.494566 4.454916 5.940356 10.045558 1.562417 12 C 3.563403 2.426982 3.608746 10.397261 1.547147 13 C 4.669056 3.428181 4.405816 11.816221 1.535060 14 C 3.024783 5.381842 7.023775 10.095911 2.552082 15 C 1.297555 4.886784 6.489652 8.870035 2.556955 16 C 5.518749 4.310429 4.675741 12.915283 2.578404 17 C 5.498350 3.720734 4.735534 12.214079 2.547520 18 C 1.376899 5.975925 7.738783 6.866181 4.436944 19 C 6.849913 5.235666 5.228205 14.214393 3.868260 20 C 6.833826 4.748453 5.279646 13.569549 3.843523 21 C 6.037217 2.198828 1.322792 12.228918 3.601930 22 C 2.314201 6.469312 7.936556 7.777844 4.815226 23 C 7.395296 5.394491 5.489148 14.490004 4.333707 24 C 2.452437 6.680768 8.575528 5.396151 5.542294 25 C 6.382910 1.324001 1.353016 11.677932 4.126074 26 C 3.742254 7.863638 9.648018 4.833224 6.833445 27 C 2.826973 6.471676 8.546631 4.835884 5.595198 28 C 4.876281 8.714796 10.565516 3.510769 7.929395 29 C 4.212092 7.477525 9.566423 3.513262 6.886460 30 C 5.070274 8.547317 10.533299 2.592311 7.958398 31 C 6.465507 9.675164 11.665397 1.162981 9.275070 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938065 2.728760 4.164273 9.415363 2.158745 34 H 4.041630 3.302527 3.920523 11.078136 2.193748 35 H 2.791938 5.283266 7.165772 9.308192 2.826725 36 H 4.061823 5.508580 6.980813 11.058167 2.766535 37 H 3.260285 6.386795 7.984136 10.143974 3.501833 38 H 3.774992 1.925954 4.058722 9.687466 1.934130 39 H 5.269810 3.571324 4.975136 11.512408 2.705360 40 H 7.581443 6.068693 5.778680 15.052827 4.731482 41 H 7.577021 5.328198 5.871602 13.982721 4.713250 42 H 6.389107 3.228093 2.150899 12.839209 4.010021 43 H 3.357817 7.328760 8.678645 7.750395 5.835050 44 H 7.087634 2.103157 2.149015 11.834685 4.960986 45 H 4.105943 8.283243 9.911540 5.634558 7.129681 46 H 2.443905 5.723383 7.881293 5.656882 4.807900 47 H 5.843634 9.667214 11.442165 3.490778 8.910939 48 H 4.841597 7.608399 9.757170 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836063 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435598 5.908066 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854416 5.825694 20 C 4.741195 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431502 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550342 7.042416 5.329559 3.583102 25 C 5.643704 3.476756 4.235514 6.570783 6.145167 26 C 6.169790 6.694214 8.339657 6.602530 4.730934 27 C 5.215048 5.789314 7.050702 5.375157 4.117686 28 C 7.360035 7.817306 9.441142 7.677036 5.977577 29 C 6.577040 7.055074 8.319624 6.646141 5.503325 30 C 7.541239 7.980826 9.438551 7.701960 6.306682 31 C 8.915674 9.301379 10.737038 9.008106 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141395 2.572124 34 H 2.764701 1.090007 2.830961 4.236135 3.116192 35 H 2.164129 4.177057 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746616 39 H 3.751846 3.874704 2.129061 3.629618 4.942294 40 H 5.153075 5.090501 3.427544 5.633992 6.465880 41 H 5.624070 5.718021 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615646 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358114 6.878725 8.610585 6.908391 4.862728 46 H 4.558419 5.182151 6.200699 4.615523 3.706005 47 H 8.301082 8.724004 10.427179 8.651753 6.875910 48 H 7.039285 7.482032 8.566475 6.976513 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310222 6.809764 4.518634 4.996292 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799712 1.470285 9.264700 9.168528 25 C 4.894756 4.354070 7.237857 5.569223 5.086680 26 C 9.127486 9.159551 2.511588 10.493204 10.524663 27 C 8.107865 7.575973 2.480669 9.411111 8.948721 28 C 10.321216 10.152111 3.780704 11.679793 11.530567 29 C 9.427929 8.743522 3.760706 10.714193 10.106066 30 C 10.462561 9.972276 4.273898 11.786864 11.347208 31 C 11.807382 11.189348 5.703207 13.117349 12.554714 32 H 2.738682 3.843874 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607656 5.471462 5.750348 34 H 2.893013 4.128592 4.767428 4.172084 5.124040 35 H 4.569119 3.844840 4.088381 5.589673 4.998898 36 H 3.378497 2.996094 5.344813 4.159295 3.841981 37 H 4.550113 4.626078 4.298218 5.510568 5.572313 38 H 4.027173 2.917034 4.923153 5.084977 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797782 7.083159 4.371906 5.362607 43 H 7.574302 8.336877 2.219292 8.914750 9.587476 44 H 5.783229 4.907158 7.943571 6.353985 5.546865 45 H 9.253756 9.553592 2.745246 10.621336 10.892343 46 H 7.341412 6.612905 2.665625 8.600302 7.974769 47 H 11.254619 11.183733 4.657330 12.621730 12.560741 48 H 9.765437 8.823596 4.628496 10.997380 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065771 8.848587 0.000000 24 C 7.792461 2.540160 9.803151 0.000000 25 C 2.088318 7.661290 5.630087 7.918550 0.000000 26 C 8.851367 3.032192 11.106275 1.402987 9.050890 27 C 7.930127 3.775241 9.758727 1.402679 7.698285 28 C 9.879649 4.415258 12.209357 2.425239 9.864260 29 C 9.060577 4.958140 10.992461 2.425382 8.634733 30 C 9.979919 5.222075 12.164125 2.803843 9.679835 31 C 11.201534 6.627850 13.434241 4.233172 10.750029 32 H 4.947333 4.214904 4.833764 5.688160 6.037778 33 H 3.205687 3.820981 6.133926 4.623988 3.869279 34 H 2.649134 4.593442 5.115243 6.025277 4.136432 35 H 6.397498 4.862030 5.743171 4.889225 6.516802 36 H 6.149958 5.780856 4.329904 6.392615 6.577044 37 H 7.006401 4.633982 5.940663 5.357945 7.590262 38 H 3.680800 5.665393 5.137791 5.606103 3.147280 39 H 4.697098 7.280220 3.374801 7.422252 4.300535 40 H 5.026393 8.506839 2.162106 9.978849 6.313532 41 H 5.784522 9.435141 2.144341 9.843348 5.558586 42 H 1.081201 6.936453 5.155691 8.182334 3.147903 43 H 7.607422 1.080565 9.819372 2.949653 8.467675 44 H 3.133651 8.481636 6.222726 8.482700 1.081334 45 H 9.022605 2.737008 11.352025 2.164310 9.449640 46 H 7.310036 4.035907 8.850449 2.145745 6.970504 47 H 10.742382 5.077364 13.201396 3.408886 10.787336 48 H 9.372560 5.899549 11.143889 3.409092 8.716781 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076997 7.516406 8.392070 33 H 5.716606 4.913690 6.811569 6.150943 7.004325 34 H 7.061206 6.471622 8.276093 7.777700 8.598593 35 H 6.222066 4.681308 7.161943 5.866645 7.015291 36 H 7.683696 6.360614 8.741681 7.599543 8.710860 37 H 6.510968 5.556075 7.609422 6.806585 7.744235 38 H 6.936632 5.244673 7.785585 6.317997 7.521596 39 H 8.811547 7.019151 9.696229 8.094245 9.382620 40 H 11.148401 10.234073 12.384022 11.564584 12.581124 41 H 11.224393 9.493886 12.157795 10.573602 11.867259 42 H 9.172644 8.482744 10.282011 9.669696 10.513970 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613581 8.111407 10.314266 8.924630 10.002798 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320170 3.263546 0.000000 34 H 9.958597 2.611845 1.780343 0.000000 35 H 8.257358 3.059554 4.242086 4.737531 0.000000 36 H 9.989857 2.501010 4.711166 4.534434 1.776647 37 H 9.054044 2.479002 4.849974 4.878904 1.774639 38 H 8.686705 4.034336 2.585392 3.458181 3.474123 39 H 10.530982 4.299396 4.528266 4.585513 3.528660 40 H 13.938374 4.494637 6.149186 4.652194 6.463424 41 H 13.012008 5.787593 6.604600 6.125178 5.557258 42 H 11.782220 4.908985 3.592256 2.550534 6.832418 43 H 6.639453 5.148674 4.663676 5.376072 5.918430 44 H 10.974804 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843821 5.922698 7.083074 6.687669 46 H 4.600573 5.566142 4.424548 5.963756 3.823659 47 H 2.673619 8.956555 7.701454 9.117121 8.181579 48 H 2.675608 8.044560 6.641019 8.301217 6.083906 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136413 4.685591 2.431613 0.000000 40 H 4.968734 6.161683 6.061821 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502343 4.298725 42 H 6.416381 7.182851 4.510510 5.360219 4.660051 43 H 6.816811 5.595018 6.660493 8.341605 9.345372 44 H 7.260884 8.336728 3.672705 4.689560 7.132964 45 H 7.995297 6.722505 7.465064 9.317522 11.187418 46 H 5.528189 4.943615 4.332845 5.999805 9.475951 47 H 9.728085 8.523260 8.816508 10.754356 13.287976 48 H 7.844774 7.220364 6.403130 8.068158 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480481 7.601264 0.000000 44 H 5.831083 4.164493 9.289952 0.000000 45 H 11.663233 9.220830 2.266863 10.095175 0.000000 46 H 8.473808 7.927381 4.788895 7.359110 4.295808 47 H 13.209488 11.097333 4.713983 11.244211 2.455380 48 H 10.516993 10.071962 6.344096 8.886320 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704149635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3277 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3462 3157. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000289 -0.000001382 -0.000000928 2 9 0.000000185 -0.000001114 -0.000000233 3 9 -0.000000031 0.000000420 -0.000000035 4 8 -0.000000101 0.000000597 0.000000227 5 7 -0.000000224 -0.000000466 0.000001494 6 7 0.000000122 -0.000000072 -0.000000710 7 7 -0.000000041 0.000000149 0.000001416 8 7 -0.000000130 -0.000000785 0.000002437 9 7 -0.000000171 0.000001261 -0.000000035 10 6 -0.000000030 -0.000000023 0.000000046 11 6 0.000000046 -0.000000180 -0.000000782 12 6 0.000000045 -0.000000690 0.000000587 13 6 -0.000000015 0.000000122 -0.000000003 14 6 0.000000063 0.000000468 -0.000001268 15 6 0.000000099 -0.000000437 -0.000000640 16 6 0.000000024 -0.000000442 -0.000000216 17 6 -0.000000083 0.000000768 0.000000201 18 6 0.000000082 -0.000000482 -0.000000675 19 6 0.000000090 -0.000000360 -0.000000143 20 6 -0.000000130 0.000000888 0.000000137 21 6 -0.000000091 -0.000000753 0.000001701 22 6 0.000000202 -0.000001140 -0.000000749 23 6 -0.000000074 0.000000308 -0.000000012 24 6 0.000000110 -0.000000086 -0.000000511 25 6 -0.000000194 0.000000148 0.000002248 26 6 0.000000109 -0.000000434 -0.000000611 27 6 -0.000000074 0.000000607 -0.000000316 28 6 0.000000049 -0.000000080 -0.000000485 29 6 -0.000000085 0.000000969 -0.000000180 30 6 -0.000000052 0.000000634 -0.000000289 31 6 -0.000000109 0.000001001 -0.000000141 32 1 0.000000164 -0.000000637 -0.000000906 33 1 0.000000058 -0.000000618 0.000000622 34 1 0.000000123 -0.000001116 0.000000383 35 1 -0.000000033 0.000000886 -0.000001053 36 1 0.000000032 0.000000645 -0.000001249 37 1 0.000000117 0.000000298 -0.000001776 38 1 -0.000000149 0.000000689 0.000000781 39 1 -0.000000180 0.000001211 0.000000262 40 1 0.000000132 -0.000000803 -0.000000304 41 1 -0.000000218 0.000001414 0.000000222 42 1 0.000000102 -0.000001359 0.000001421 43 1 0.000000277 -0.000001569 -0.000000910 44 1 -0.000000285 0.000000477 0.000002621 45 1 0.000000198 -0.000000975 -0.000000839 46 1 -0.000000115 0.000000880 -0.000000220 47 1 0.000000106 -0.000000355 -0.000000593 48 1 -0.000000206 0.000001519 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000722 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 0.000000030 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 57 DE= -4.46D-11 DEPred=-4.92D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00226 0.00295 0.00353 0.00530 Eigenvalues --- 0.00621 0.00974 0.01301 0.01402 0.01486 Eigenvalues --- 0.01797 0.01900 0.01980 0.02049 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02166 0.02174 Eigenvalues --- 0.02182 0.02199 0.02202 0.02222 0.02233 Eigenvalues --- 0.02245 0.02263 0.02269 0.02281 0.02323 Eigenvalues --- 0.02470 0.02508 0.02591 0.02892 0.03904 Eigenvalues --- 0.04867 0.04905 0.05528 0.05612 0.05676 Eigenvalues --- 0.05703 0.05857 0.06194 0.06547 0.06720 Eigenvalues --- 0.06966 0.08199 0.08356 0.09336 0.12548 Eigenvalues --- 0.14596 0.15138 0.15498 0.15976 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16016 Eigenvalues --- 0.16045 0.16095 0.16220 0.16865 0.17728 Eigenvalues --- 0.17833 0.18791 0.20067 0.22029 0.22171 Eigenvalues --- 0.22717 0.22862 0.23300 0.24019 0.24102 Eigenvalues --- 0.24398 0.24625 0.24778 0.24944 0.25033 Eigenvalues --- 0.25083 0.25735 0.25836 0.26431 0.27139 Eigenvalues --- 0.27395 0.28434 0.29364 0.30555 0.30817 Eigenvalues --- 0.32421 0.33117 0.33606 0.34443 0.34494 Eigenvalues --- 0.34524 0.34597 0.34816 0.34973 0.35214 Eigenvalues --- 0.35396 0.35418 0.35457 0.35492 0.35529 Eigenvalues --- 0.35586 0.35639 0.35736 0.36000 0.36033 Eigenvalues --- 0.36234 0.41383 0.41770 0.42424 0.42804 Eigenvalues --- 0.43270 0.44627 0.45043 0.45537 0.46244 Eigenvalues --- 0.46629 0.47144 0.47492 0.47560 0.47736 Eigenvalues --- 0.48370 0.48698 0.49574 0.50543 0.52464 Eigenvalues --- 0.53184 0.54111 0.55607 0.56651 0.61237 Eigenvalues --- 0.63373 0.67759 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.07641005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79527 0.20473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 -0.00000 0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 -0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 -0.00000 0.00000 0.00000 1.89177 A36 1.98153 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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=-3.506054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730736 2.573135 2 9 0 -3.567918 -1.090241 1.752926 3 9 0 -7.014344 -1.105429 -1.411767 4 8 0 -0.869917 0.259128 -1.274021 5 7 0 -2.106315 2.040716 0.703492 6 7 0 1.543504 -1.027868 0.242232 7 7 0 -1.797468 2.734079 -0.414073 8 7 0 -3.462448 3.760849 0.708610 9 7 0 8.630865 0.988176 -1.660706 10 6 0 -1.555184 -0.221012 -0.146502 11 6 0 -0.890257 -1.574975 0.260688 12 6 0 -1.417055 0.802583 1.005382 13 6 0 -3.035683 -0.462139 -0.472678 14 6 0 -0.804274 -2.529797 -0.933121 15 6 0 0.472517 -1.397053 0.874955 16 6 0 -3.968320 -0.881658 0.476786 17 6 0 -3.517372 -0.273625 -1.770358 18 6 0 2.644713 -0.978633 1.067316 19 6 0 -5.305811 -1.104439 0.193770 20 6 0 -4.851172 -0.484626 -2.106001 21 6 0 -3.101101 2.664935 1.355278 22 6 0 2.396621 -1.327546 2.372469 23 6 0 -5.725532 -0.896830 -1.112153 24 6 0 3.938129 -0.566813 0.502322 25 6 0 -2.640854 3.753590 -0.366371 26 6 0 5.121911 -0.608968 1.254158 27 6 0 3.997759 -0.117119 -0.824978 28 6 0 6.328518 -0.209925 0.703455 29 6 0 5.199927 0.283610 -1.386362 30 6 0 6.375439 0.240830 -0.624075 31 6 0 7.618771 0.652812 -1.196245 32 1 0 -1.537148 -2.017063 1.025084 33 1 0 -0.355844 1.022712 1.147682 34 1 0 -1.831622 0.413282 1.935272 35 1 0 -0.144039 -2.117003 -1.697070 36 1 0 -1.793256 -2.690963 -1.369768 37 1 0 -0.407315 -3.496445 -0.612096 38 1 0 -1.048428 1.217802 -1.335565 39 1 0 -2.809544 0.040328 -2.529201 40 1 0 -5.992639 -1.428049 0.966588 41 1 0 -5.212714 -0.335068 -3.117056 42 1 0 -3.517956 2.295143 2.281820 43 1 0 3.079459 -1.364550 3.209120 44 1 0 -2.653872 4.514887 -1.134186 45 1 0 5.107755 -0.963768 2.279579 46 1 0 3.082848 -0.086535 -1.406093 47 1 0 7.238769 -0.247402 1.292419 48 1 0 5.236089 0.631634 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622009 4.273455 6.295631 0.000000 5 N 5.083335 3.611162 6.201717 2.934841 0.000000 6 N 2.562674 5.330358 8.716564 3.127297 4.790631 7 N 5.942558 4.738755 6.553855 2.779431 1.350959 8 N 7.164016 4.963346 6.386911 4.786867 2.190430 9 N 9.355745 12.836783 15.786630 9.536555 11.044650 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680098 2.961050 6.388487 2.406321 1.448858 13 C 5.016751 2.372994 4.138292 2.419280 2.917427 14 C 3.915052 4.113988 6.389279 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300934 16 C 5.226465 1.353649 3.590956 3.737220 3.472568 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251344 9.972929 4.400743 5.641020 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965341 3.804917 6.098004 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146328 5.865757 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627498 11.131510 5.191810 6.585969 25 C 7.083199 5.367827 6.620448 4.021357 2.089085 26 C 4.708441 8.717427 12.435527 6.561043 7.718245 27 C 4.974111 8.051834 11.071924 4.902803 6.652232 28 C 6.082935 9.990786 13.539131 7.479833 8.729937 29 C 6.292521 9.413697 12.293026 6.070933 7.799748 30 C 6.769716 10.309812 13.480325 7.274473 8.771669 31 C 8.195135 11.699481 14.739943 8.498169 10.005627 32 H 2.771164 2.347931 6.063745 3.303351 4.110103 33 H 3.289640 3.892083 7.444151 2.590748 2.073110 34 H 3.410928 2.304030 6.353720 3.353833 2.059436 35 H 4.378517 4.967864 6.950236 2.520292 5.186507 36 H 4.785724 3.932296 5.456688 3.092695 5.175442 37 H 3.819368 4.623046 7.071722 3.841416 5.939488 38 H 5.213680 4.605830 6.402762 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354727 5.195418 2.597564 4.754969 5.467234 42 H 5.869560 3.426814 6.118105 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191321 6.690759 44 H 8.018323 6.370899 7.118899 4.616658 3.130240 45 H 4.440945 8.692563 12.672465 7.060886 7.972062 46 H 4.900068 7.430983 10.148471 3.970048 5.991908 47 H 6.784564 10.849283 14.532724 8.520211 9.639135 48 H 7.115455 9.891054 12.413444 6.222545 8.100055 6 7 8 9 10 6 N 0.000000 7 N 5.073960 0.000000 8 N 6.943261 2.255401 0.000000 9 N 7.610275 10.646708 12.631294 0.000000 10 C 3.225522 2.977055 4.497121 10.368728 0.000000 11 C 2.494566 4.454916 5.940356 10.045558 1.562417 12 C 3.563405 2.426982 3.608746 10.397266 1.547147 13 C 4.669057 3.428180 4.405815 11.816224 1.535060 14 C 3.024782 5.381843 7.023774 10.095908 2.552082 15 C 1.297555 4.886786 6.489652 8.870035 2.556955 16 C 5.518750 4.310427 4.675737 12.915286 2.578404 17 C 5.498351 3.720733 4.735534 12.214082 2.547520 18 C 1.376899 5.975928 7.738784 6.866182 4.436945 19 C 6.849914 5.235663 5.228201 14.214395 3.868260 20 C 6.833827 4.748451 5.279645 13.569552 3.843523 21 C 6.037220 2.198828 1.322792 12.228929 3.601930 22 C 2.314201 6.469311 7.936553 7.777845 4.815225 23 C 7.395297 5.394488 5.489144 14.490007 4.333707 24 C 2.452437 6.680774 8.575533 5.396151 5.542295 25 C 6.382914 1.324002 1.353016 11.677948 4.126074 26 C 3.742255 7.863635 9.648013 4.833224 6.833444 27 C 2.826972 6.471694 8.546650 4.835885 5.595203 28 C 4.876281 8.714796 10.565514 3.510769 7.929395 29 C 4.212092 7.477544 9.566443 3.513262 6.886466 30 C 5.070274 8.547327 10.533309 2.592311 7.958401 31 C 6.465507 9.675175 11.665410 1.162981 9.275073 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938068 2.728761 4.164273 9.415369 2.158745 34 H 4.041630 3.302527 3.920522 11.078140 2.193748 35 H 2.791936 5.283267 7.165772 9.308189 2.826725 36 H 4.061822 5.508579 6.980812 11.058164 2.766534 37 H 3.260283 6.386796 7.984136 10.143969 3.501833 38 H 3.774995 1.925955 4.058723 9.687474 1.934130 39 H 5.269811 3.571324 4.975137 11.512412 2.705360 40 H 7.581444 6.068690 5.778675 15.052830 4.731482 41 H 7.577022 5.328197 5.871601 13.982725 4.713250 42 H 6.389108 3.228093 2.150899 12.839218 4.010021 43 H 3.357817 7.328758 8.678641 7.750396 5.835048 44 H 7.087639 2.103157 2.149015 11.834703 4.960986 45 H 4.105944 8.283232 9.911525 5.634557 7.129678 46 H 2.443903 5.723412 7.881322 5.656883 4.807909 47 H 5.843635 9.667209 11.442157 3.490778 8.910937 48 H 4.841596 7.608427 9.757199 3.495431 7.210189 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488341 17 C 3.566566 3.643389 1.396974 3.626593 4.917213 18 C 3.674546 4.435597 5.908066 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535112 3.622747 6.123514 5.431501 22 C 3.914640 4.577171 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550343 7.042417 5.329559 3.583102 25 C 5.643705 3.476756 4.235512 6.570783 6.145168 26 C 6.169791 6.694209 8.339656 6.602534 4.730934 27 C 5.215047 5.789325 7.050706 5.375150 4.117686 28 C 7.360035 7.817303 9.441142 7.677038 5.977578 29 C 6.577039 7.055084 8.319629 6.646135 5.503325 30 C 7.541239 7.980830 9.438553 7.701958 6.306682 31 C 8.915674 9.301384 10.737041 9.008103 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572125 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633993 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095841 2.875903 3.927143 6.401560 5.615644 43 H 4.949361 5.456332 7.194785 5.796494 3.499361 44 H 6.491720 4.459671 5.035291 7.286221 6.982979 45 H 6.358116 6.878714 8.610582 6.908399 4.862729 46 H 4.558418 5.182168 6.200706 4.615512 3.706004 47 H 8.301083 8.723998 10.427178 8.651757 6.875910 48 H 7.039284 7.482047 8.566482 6.976504 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755281 4.310222 6.809765 4.518631 4.996292 22 C 6.656193 7.297196 1.373577 8.007744 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799714 1.470285 9.264700 9.168529 25 C 4.894752 4.354069 7.237860 5.569219 5.086678 26 C 9.127485 9.159550 2.511588 10.493203 10.524663 27 C 8.107869 7.575978 2.480669 9.411114 8.948725 28 C 10.321215 10.152111 3.780705 11.679792 11.530567 29 C 9.427933 8.743527 3.760706 10.714197 10.106070 30 C 10.462563 9.972278 4.273898 11.786866 11.347211 31 C 11.807384 11.189351 5.703208 13.117351 12.554717 32 H 2.738682 3.843874 4.309070 3.965701 4.809867 33 H 4.138443 4.493407 3.607656 5.471462 5.750348 34 H 2.893014 4.128593 4.767426 4.172085 5.124042 35 H 4.569120 3.844840 4.088381 5.589674 4.998899 36 H 3.378498 2.996093 5.344813 4.159297 3.841980 37 H 4.550114 4.626077 4.298218 5.510569 5.572313 38 H 4.027172 2.917033 4.923155 5.084976 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797782 7.083158 4.371904 5.362607 43 H 7.574300 8.336875 2.219293 8.914748 9.587475 44 H 5.783225 4.907157 7.943575 6.353981 5.546862 45 H 9.253753 9.553591 2.745246 10.621334 10.892342 46 H 7.341418 6.612911 2.665625 8.600307 7.974774 47 H 11.254617 11.183732 4.657330 12.621729 12.560741 48 H 9.765443 8.823603 4.628496 10.997386 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065770 8.848586 0.000000 24 C 7.792464 2.540160 9.803152 0.000000 25 C 2.088318 7.661288 5.630083 7.918556 0.000000 26 C 8.851361 3.032191 11.106274 1.402987 9.050887 27 C 7.930143 3.775242 9.758731 1.402679 7.698305 28 C 9.879646 4.415258 12.209357 2.425239 9.864260 29 C 9.060594 4.958141 10.992465 2.425382 8.634755 30 C 9.979927 5.222075 12.164127 2.803843 9.679847 31 C 11.201543 6.627850 13.434244 4.233172 10.750043 32 H 4.947331 4.214904 4.833764 5.688160 6.037778 33 H 3.205687 3.820978 6.133926 4.623990 3.869279 34 H 2.649134 4.593437 5.115245 6.025277 4.136432 35 H 6.397498 4.862031 5.743172 4.889224 6.516803 36 H 6.149958 5.780857 4.329905 6.392614 6.577043 37 H 7.006400 4.633984 5.940664 5.357944 7.590262 38 H 3.680801 5.665392 5.137790 5.606107 3.147281 39 H 4.697100 7.280220 3.374801 7.422253 4.300535 40 H 5.026389 8.506838 2.162106 9.978849 6.313527 41 H 5.784522 9.435140 2.144341 9.843350 5.558584 42 H 1.081200 6.936448 5.155690 8.182335 3.147903 43 H 7.607418 1.080565 9.819370 2.949653 8.467672 44 H 3.133651 8.481635 6.222721 8.482707 1.081334 45 H 9.022590 2.737008 11.352023 2.164310 9.449627 46 H 7.310061 4.035908 8.850454 2.145745 6.970534 47 H 10.742373 5.077364 13.201396 3.408886 10.787330 48 H 9.372584 5.899550 11.143894 3.409092 8.716812 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516405 8.392070 33 H 5.716600 4.913702 6.811566 6.150954 7.004329 34 H 7.061199 6.471630 8.276089 7.777708 8.598595 35 H 6.222069 4.681301 7.161945 5.866639 7.015289 36 H 7.683699 6.360608 8.741683 7.599537 8.710858 37 H 6.510974 5.556064 7.609425 6.806575 7.744231 38 H 6.936630 5.244685 7.785585 6.318008 7.521602 39 H 8.811547 7.019155 9.696229 8.094250 9.382623 40 H 11.148400 10.234076 12.384022 11.564587 12.581125 41 H 11.224393 9.493890 12.157796 10.573606 11.867261 42 H 9.172636 8.482758 10.282007 9.669711 10.513976 43 H 2.926499 4.321262 4.262383 5.322713 5.304160 44 H 9.613578 8.111430 10.314267 8.924654 10.002812 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320175 3.263548 0.000000 34 H 9.958600 2.611845 1.780343 0.000000 35 H 8.257355 3.059554 4.242086 4.737530 0.000000 36 H 9.989855 2.501010 4.711167 4.534435 1.776647 37 H 9.054039 2.479002 4.849974 4.878903 1.774639 38 H 8.686712 4.034336 2.585391 3.458181 3.474123 39 H 10.530986 4.299395 4.528266 4.585514 3.528660 40 H 13.938376 4.494637 6.149186 4.652194 6.463425 41 H 13.012011 5.787592 6.604600 6.125180 5.557258 42 H 11.782227 4.908983 3.592256 2.550533 6.832417 43 H 6.639454 5.148673 4.663674 5.376067 5.918431 44 H 10.974820 6.969641 4.762682 5.188528 7.113232 45 H 4.582564 6.843823 5.922685 7.083062 6.687677 46 H 4.600573 5.566141 4.424568 5.963770 3.823645 47 H 2.673619 8.956556 7.701447 9.117114 8.181584 48 H 2.675608 8.044558 6.641035 8.301229 6.083896 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136412 4.685590 2.431613 0.000000 40 H 4.968735 6.161684 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416381 7.182850 4.510510 5.360221 4.660049 43 H 6.816813 5.595021 6.660492 8.341604 9.345370 44 H 7.260884 8.336728 3.672706 4.689560 7.132959 45 H 7.995304 6.722517 7.465058 9.317520 11.187415 46 H 5.528178 4.943597 4.332864 5.999812 9.475956 47 H 9.728089 8.523266 8.816505 10.754356 13.287975 48 H 7.844765 7.220349 6.403147 8.068164 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480480 7.601258 0.000000 44 H 5.831081 4.164493 9.289950 0.000000 45 H 11.663233 9.220813 2.266861 10.095163 0.000000 46 H 8.473813 7.927402 4.788896 7.359142 4.295808 47 H 13.209489 11.097324 4.713982 11.244206 2.455380 48 H 10.516998 10.071983 6.344097 8.886355 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703648611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2510 994. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000237 -0.000001331 -0.000000941 2 9 0.000000178 -0.000001110 -0.000000272 3 9 -0.000000039 0.000000421 -0.000000038 4 8 -0.000000103 0.000000635 0.000000232 5 7 -0.000000060 -0.000000568 0.000001346 6 7 0.000000087 -0.000000047 -0.000000595 7 7 -0.000000150 0.000000168 0.000001597 8 7 -0.000000116 -0.000000529 0.000002307 9 7 -0.000000180 0.000001282 -0.000000027 10 6 0.000000021 0.000000006 0.000000075 11 6 0.000000101 -0.000000201 -0.000000726 12 6 0.000000050 -0.000000624 0.000000554 13 6 0.000000004 0.000000108 0.000000010 14 6 0.000000059 0.000000453 -0.000001254 15 6 0.000000123 -0.000000456 -0.000000707 16 6 0.000000029 -0.000000462 -0.000000118 17 6 -0.000000135 0.000000777 0.000000125 18 6 0.000000097 -0.000000451 -0.000000704 19 6 0.000000068 -0.000000353 -0.000000163 20 6 -0.000000153 0.000000879 0.000000149 21 6 -0.000000026 -0.000000824 0.000001639 22 6 0.000000247 -0.000001166 -0.000000832 23 6 -0.000000034 0.000000322 -0.000000055 24 6 0.000000063 -0.000000093 -0.000000532 25 6 -0.000000234 0.000000058 0.000002248 26 6 0.000000059 -0.000000458 -0.000000644 27 6 -0.000000094 0.000000605 -0.000000243 28 6 0.000000048 -0.000000142 -0.000000391 29 6 -0.000000220 0.000000984 -0.000000216 30 6 -0.000000116 0.000000610 -0.000000258 31 6 0.000000065 0.000001042 -0.000000222 32 1 0.000000160 -0.000000633 -0.000000913 33 1 0.000000025 -0.000000637 0.000000622 34 1 0.000000111 -0.000001134 0.000000404 35 1 -0.000000028 0.000000887 -0.000001067 36 1 0.000000024 0.000000641 -0.000001260 37 1 0.000000113 0.000000300 -0.000001785 38 1 -0.000000146 0.000000654 0.000000780 39 1 -0.000000177 0.000001207 0.000000275 40 1 0.000000131 -0.000000803 -0.000000289 41 1 -0.000000203 0.000001409 0.000000246 42 1 0.000000043 -0.000001403 0.000001539 43 1 0.000000292 -0.000001580 -0.000000896 44 1 -0.000000291 0.000000471 0.000002646 45 1 0.000000213 -0.000000999 -0.000000841 46 1 -0.000000086 0.000000902 -0.000000207 47 1 0.000000136 -0.000000367 -0.000000599 48 1 -0.000000191 0.000001552 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000027 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 58 DE= 1.86D-11 DEPred=-3.51D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00272 0.00293 0.00362 0.00518 Eigenvalues --- 0.00588 0.00972 0.01297 0.01404 0.01485 Eigenvalues --- 0.01798 0.01896 0.01965 0.02049 0.02062 Eigenvalues --- 0.02126 0.02132 0.02153 0.02162 0.02174 Eigenvalues --- 0.02181 0.02196 0.02202 0.02219 0.02233 Eigenvalues --- 0.02245 0.02262 0.02269 0.02282 0.02325 Eigenvalues --- 0.02471 0.02509 0.02586 0.02893 0.03895 Eigenvalues --- 0.04843 0.04897 0.05525 0.05608 0.05675 Eigenvalues --- 0.05702 0.05860 0.06198 0.06538 0.06705 Eigenvalues --- 0.06959 0.08185 0.08352 0.09330 0.12443 Eigenvalues --- 0.14487 0.14997 0.15459 0.15970 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16046 0.16091 0.16219 0.16866 0.17727 Eigenvalues --- 0.17804 0.18795 0.20148 0.22031 0.22179 Eigenvalues --- 0.22723 0.22835 0.23260 0.23968 0.24103 Eigenvalues --- 0.24320 0.24623 0.24796 0.24946 0.25039 Eigenvalues --- 0.25084 0.25736 0.25828 0.26378 0.27158 Eigenvalues --- 0.27395 0.28422 0.29370 0.30530 0.30817 Eigenvalues --- 0.32400 0.33110 0.33639 0.34443 0.34488 Eigenvalues --- 0.34525 0.34581 0.34815 0.34949 0.35192 Eigenvalues --- 0.35397 0.35418 0.35460 0.35486 0.35530 Eigenvalues --- 0.35581 0.35633 0.35734 0.36015 0.36034 Eigenvalues --- 0.36263 0.41383 0.41810 0.42404 0.42805 Eigenvalues --- 0.43222 0.44611 0.45001 0.45540 0.46262 Eigenvalues --- 0.46627 0.47078 0.47483 0.47554 0.47679 Eigenvalues --- 0.48359 0.48620 0.49613 0.50528 0.52322 Eigenvalues --- 0.53152 0.54106 0.55464 0.56628 0.61170 Eigenvalues --- 0.63343 0.67641 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.49207418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14414198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 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0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.214121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730734 2.573143 2 9 0 -3.567918 -1.090229 1.752933 3 9 0 -7.014346 -1.105435 -1.411757 4 8 0 -0.869917 0.259114 -1.274026 5 7 0 -2.106308 2.040719 0.703474 6 7 0 1.543501 -1.027870 0.242237 7 7 0 -1.797457 2.734073 -0.414095 8 7 0 -3.462435 3.760857 0.708579 9 7 0 8.630855 0.988204 -1.660698 10 6 0 -1.555183 -0.221017 -0.146503 11 6 0 -0.890259 -1.574978 0.260697 12 6 0 -1.417051 0.802586 1.005373 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804277 -2.529808 -0.933106 15 6 0 0.472516 -1.397054 0.874963 16 6 0 -3.968321 -0.881654 0.476791 17 6 0 -3.517373 -0.273638 -1.770357 18 6 0 2.644712 -0.978635 1.067320 19 6 0 -5.305812 -1.104436 0.193778 20 6 0 -4.851173 -0.484640 -2.105997 21 6 0 -3.101093 2.664946 1.355255 22 6 0 2.396622 -1.327546 2.372474 23 6 0 -5.725534 -0.896836 -1.112146 24 6 0 3.938127 -0.566813 0.502325 25 6 0 -2.640840 3.753588 -0.366401 26 6 0 5.121921 -0.609034 1.254137 27 6 0 3.997743 -0.117048 -0.824952 28 6 0 6.328526 -0.209984 0.703436 29 6 0 5.199908 0.283688 -1.386334 30 6 0 6.375433 0.240843 -0.624069 31 6 0 7.618763 0.652833 -1.196238 32 1 0 -1.537151 -2.017060 1.025096 33 1 0 -0.355840 1.022713 1.147672 34 1 0 -1.831620 0.413293 1.935266 35 1 0 -0.144040 -2.117021 -1.697057 36 1 0 -1.793259 -2.690976 -1.369752 37 1 0 -0.407320 -3.496455 -0.612074 38 1 0 -1.048424 1.217788 -1.335575 39 1 0 -2.809544 0.040308 -2.529203 40 1 0 -5.992640 -1.428038 0.966599 41 1 0 -5.212715 -0.335090 -3.117054 42 1 0 -3.517950 2.295162 2.281799 43 1 0 3.079460 -1.364545 3.209124 44 1 0 -2.653855 4.514879 -1.134222 45 1 0 5.107774 -0.963897 2.279537 46 1 0 3.082822 -0.086416 -1.406050 47 1 0 7.238787 -0.247514 1.292382 48 1 0 5.236060 0.631768 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083342 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790625 7 N 5.942563 4.738758 6.553860 2.779430 1.350959 8 N 7.164024 4.963349 6.386916 4.786865 2.190430 9 N 9.355744 12.836776 15.786627 9.536549 11.044626 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737220 3.472570 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972928 4.400743 5.641017 19 C 6.530438 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965350 3.804920 6.098006 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146331 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627496 11.131508 5.191807 6.585960 25 C 7.083206 5.367831 6.620455 4.021355 2.089085 26 C 4.708440 8.717433 12.435529 6.561053 7.718272 27 C 4.974109 8.051819 11.071917 4.902783 6.652179 28 C 6.082935 9.990790 13.539132 7.479839 8.729954 29 C 6.292519 9.413683 12.293019 6.070914 7.799696 30 C 6.769715 10.309806 13.480322 7.274467 8.771650 31 C 8.195134 11.699475 14.739940 8.498162 10.005606 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289646 3.892083 7.444152 2.590749 2.073110 34 H 3.410935 2.304030 6.353719 3.353833 2.059437 35 H 4.378513 4.967864 6.950237 2.520292 5.186506 36 H 4.785722 3.932298 5.456689 3.092694 5.175442 37 H 3.819363 4.623047 7.071722 3.841415 5.939488 38 H 5.213684 4.605831 6.402764 0.977092 2.440093 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869569 3.426816 6.118104 4.878674 2.132741 43 H 2.448619 6.810534 11.104261 6.191323 6.690762 44 H 8.018329 6.370903 7.118907 4.616656 3.130240 45 H 4.440944 8.692578 12.672470 7.060904 7.972119 46 H 4.900065 7.430959 10.148459 3.970008 5.991817 47 H 6.784565 10.849293 14.532729 8.520223 9.639172 48 H 7.115454 9.891033 12.413434 6.222516 8.099975 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610276 10.646679 12.631261 0.000000 10 C 3.225519 2.977056 4.497121 10.368721 0.000000 11 C 2.494565 4.454916 5.940356 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428182 4.405816 11.816218 1.535060 14 C 3.024783 5.381842 7.023774 10.095916 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556954 16 C 5.518748 4.310430 4.675741 12.915280 2.578405 17 C 5.498349 3.720737 4.735535 12.214078 2.547520 18 C 1.376899 5.975923 7.738781 6.866181 4.436944 19 C 6.849912 5.235667 5.228205 14.214391 3.868260 20 C 6.833826 4.748456 5.279648 13.569549 3.843523 21 C 6.037214 2.198828 1.322792 12.228902 3.601930 22 C 2.314201 6.469313 7.936557 7.777843 4.815227 23 C 7.395295 5.394493 5.489149 14.490003 4.333707 24 C 2.452437 6.680763 8.575523 5.396151 5.542292 25 C 6.382906 1.324002 1.353016 11.677914 4.126074 26 C 3.742252 7.863661 9.648044 4.833224 6.833452 27 C 2.826975 6.471633 8.546585 4.835885 5.595184 28 C 4.876280 8.714812 10.565535 3.510769 7.929400 29 C 4.212094 7.477483 9.566376 3.513263 6.886448 30 C 5.070274 8.547304 10.533285 2.592311 7.958395 31 C 6.465507 9.675149 11.665380 1.162981 9.275066 32 H 3.328931 4.971147 6.098462 10.937707 2.144468 33 H 2.938061 2.728760 4.164273 9.415350 2.158745 34 H 4.041626 3.302527 3.920523 11.078125 2.193748 35 H 2.791937 5.283265 7.165771 9.308197 2.826725 36 H 4.061822 5.508580 6.980814 11.058172 2.766534 37 H 3.260286 6.386795 7.984136 10.143982 3.501833 38 H 3.774990 1.925953 4.058721 9.687459 1.934130 39 H 5.269809 3.571326 4.975137 11.512408 2.705359 40 H 7.581442 6.068694 5.778681 15.052825 4.731482 41 H 7.577021 5.328201 5.871604 13.982722 4.713250 42 H 6.389103 3.228093 2.150899 12.839193 4.010020 43 H 3.357817 7.328759 8.678644 7.750392 5.835050 44 H 7.087630 2.103157 2.149015 11.834665 4.960986 45 H 4.105938 8.283288 9.911595 5.634558 7.129695 46 H 2.443910 5.723308 7.881216 5.656883 4.807875 47 H 5.843632 9.667246 11.442204 3.490778 8.910949 48 H 4.841600 7.608333 9.757097 3.495431 7.210163 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435596 5.908065 4.278243 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123515 5.431501 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550337 7.042414 5.329559 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145167 26 C 6.169787 6.694230 8.339662 6.602517 4.730932 27 C 5.215050 5.789285 7.050693 5.375174 4.117688 28 C 7.360033 7.817317 9.441146 7.677026 5.977576 29 C 6.577042 7.055046 8.319615 6.646158 5.503326 30 C 7.541239 7.980817 9.438549 7.701963 6.306682 31 C 8.915675 9.301369 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751845 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927142 6.401560 5.615644 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035295 7.286220 6.982977 45 H 6.358108 6.878758 8.610594 6.908365 4.862723 46 H 4.558424 5.182099 6.200682 4.615558 3.706007 47 H 8.301080 8.724026 10.427187 8.651737 6.875908 48 H 7.039289 7.481990 8.566462 6.976540 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755283 4.310222 6.809763 4.518634 4.996293 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264698 9.168527 25 C 4.894756 4.354073 7.237856 5.569225 5.086683 26 C 9.127490 9.159555 2.511587 10.493207 10.524666 27 C 8.107856 7.575967 2.480669 9.411104 8.948716 28 C 10.321219 10.152114 3.780704 11.679795 11.530570 29 C 9.427920 8.743516 3.760706 10.714186 10.106062 30 C 10.462558 9.972275 4.273898 11.786862 11.347208 31 C 11.807379 11.189347 5.703207 13.117346 12.554713 32 H 2.738681 3.843873 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172085 5.124041 35 H 4.569121 3.844841 4.088379 5.589675 4.998900 36 H 3.378500 2.996093 5.344812 4.159298 3.841981 37 H 4.550114 4.626077 4.298218 5.510569 5.572313 38 H 4.027173 2.917035 4.923153 5.084977 4.237065 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797781 7.083157 4.371904 5.362606 43 H 7.574302 8.336877 2.219292 8.914749 9.587476 44 H 5.783230 4.907161 7.943570 6.353987 5.546868 45 H 9.253765 9.553599 2.745244 10.621343 10.892348 46 H 7.341397 6.612892 2.665625 8.600290 7.974759 47 H 11.254625 11.183739 4.657330 12.621736 12.560747 48 H 9.765424 8.823586 4.628496 10.997370 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792456 2.540159 9.803151 0.000000 25 C 2.088318 7.661291 5.630089 7.918545 0.000000 26 C 8.851391 3.032193 11.106277 1.402987 9.050916 27 C 7.930086 3.775239 9.758722 1.402678 7.698238 28 C 9.879666 4.415258 12.209360 2.425239 9.864278 29 C 9.060536 4.958138 10.992456 2.425382 8.634686 30 C 9.979906 5.222073 12.164124 2.803842 9.679821 31 C 11.201519 6.627848 13.434240 4.233171 10.750013 32 H 4.947333 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820982 6.133927 4.623983 3.869279 34 H 2.649135 4.593441 5.115244 6.025272 4.136433 35 H 6.397498 4.862028 5.743174 4.889224 6.516801 36 H 6.149959 5.780856 4.329906 6.392614 6.577044 37 H 7.006401 4.633980 5.940664 5.357946 7.590262 38 H 3.680799 5.665394 5.137792 5.606101 3.147279 39 H 4.697099 7.280221 3.374801 7.422251 4.300537 40 H 5.026392 8.506838 2.162106 9.978847 6.313533 41 H 5.784523 9.435141 2.144341 9.843348 5.558589 42 H 1.081200 6.936454 5.155690 8.182329 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467674 44 H 3.133651 8.481637 6.222729 8.482694 1.081334 45 H 9.022655 2.737011 11.352030 2.164309 9.449692 46 H 7.309966 4.035904 8.850440 2.145746 6.970424 47 H 10.742416 5.077365 13.201401 3.408886 10.787373 48 H 9.372496 5.899546 11.143881 3.409092 8.716707 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716625 4.913653 6.811581 6.150909 7.004314 34 H 7.061219 6.471595 8.276102 7.777674 8.598584 35 H 6.222051 4.681327 7.161932 5.866663 7.015294 36 H 7.683683 6.360630 8.741672 7.599558 8.710863 37 H 6.510948 5.556103 7.609407 6.806612 7.744241 38 H 6.936645 5.244647 7.785595 6.317972 7.521589 39 H 8.811552 7.019144 9.696233 8.094239 9.382619 40 H 11.148404 10.234066 12.384024 11.564577 12.581121 41 H 11.224396 9.493883 12.157798 10.573599 11.867259 42 H 9.172667 8.482706 10.282027 9.669658 10.513958 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613607 8.111359 10.314286 8.924580 10.002783 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263548 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686698 4.034336 2.585391 3.458180 3.474123 39 H 10.530982 4.299394 4.528266 4.585514 3.528660 40 H 13.938371 4.494637 6.149186 4.652194 6.463427 41 H 13.012008 5.787591 6.604601 6.125179 5.557259 42 H 11.782206 4.908985 3.592257 2.550534 6.832417 43 H 6.639450 5.148675 4.663676 5.376070 5.918428 44 H 10.974786 6.969642 4.762681 5.188529 7.113230 45 H 4.582565 6.843815 5.922738 7.083105 6.687642 46 H 4.600573 5.566148 4.424485 5.963710 3.823700 47 H 2.673619 8.956552 7.701479 9.117141 8.181561 48 H 2.675608 8.044565 6.640970 8.301179 6.083936 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136411 4.685590 2.431615 0.000000 40 H 4.968737 6.161685 6.061821 4.950633 0.000000 41 H 4.505102 6.273833 4.788154 2.502344 4.298725 42 H 6.416382 7.182851 4.510509 5.360219 4.660050 43 H 6.816812 5.595018 6.660493 8.341605 9.345371 44 H 7.260884 8.336727 3.672705 4.689563 7.132966 45 H 7.995272 6.722464 7.465090 9.317529 11.187423 46 H 5.528220 4.943668 4.332794 5.999792 9.475939 47 H 9.728069 8.523234 8.816526 10.754363 13.287981 48 H 7.844799 7.220406 6.403091 8.068148 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601264 0.000000 44 H 5.831088 4.164493 9.289951 0.000000 45 H 11.663237 9.220878 2.266872 10.095228 0.000000 46 H 8.473801 7.927316 4.788889 7.359026 4.295807 47 H 13.209493 11.097367 4.713985 11.244250 2.455381 48 H 10.516988 10.071903 6.344090 8.886240 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706519786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1624 761. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000253 -0.000001413 -0.000000998 2 9 0.000000163 -0.000001101 -0.000000298 3 9 -0.000000075 0.000000411 -0.000000052 4 8 -0.000000039 0.000000573 0.000000237 5 7 -0.000000042 -0.000000506 0.000001294 6 7 0.000000041 -0.000000070 -0.000000560 7 7 -0.000000178 0.000000176 0.000001634 8 7 -0.000000091 -0.000000530 0.000002212 9 7 -0.000000203 0.000001268 -0.000000023 10 6 -0.000000017 -0.000000045 0.000000091 11 6 0.000000083 -0.000000133 -0.000000713 12 6 0.000000052 -0.000000632 0.000000554 13 6 0.000000009 0.000000103 -0.000000042 14 6 0.000000054 0.000000427 -0.000001249 15 6 0.000000131 -0.000000442 -0.000000692 16 6 0.000000047 -0.000000470 -0.000000037 17 6 -0.000000131 0.000000783 0.000000126 18 6 0.000000119 -0.000000496 -0.000000658 19 6 0.000000040 -0.000000361 -0.000000189 20 6 -0.000000183 0.000000882 0.000000136 21 6 -0.000000016 -0.000000858 0.000001666 22 6 0.000000228 -0.000001109 -0.000000833 23 6 0.000000037 0.000000341 -0.000000015 24 6 0.000000058 -0.000000101 -0.000000521 25 6 -0.000000256 0.000000060 0.000002312 26 6 0.000000160 -0.000000407 -0.000000654 27 6 -0.000000026 0.000000626 -0.000000352 28 6 0.000000012 -0.000000085 -0.000000514 29 6 -0.000000088 0.000000953 -0.000000144 30 6 -0.000000076 0.000000628 -0.000000294 31 6 -0.000000121 0.000000983 -0.000000132 32 1 0.000000198 -0.000000613 -0.000000918 33 1 0.000000037 -0.000000635 0.000000625 34 1 0.000000091 -0.000001127 0.000000410 35 1 -0.000000024 0.000000891 -0.000001078 36 1 0.000000016 0.000000638 -0.000001266 37 1 0.000000111 0.000000294 -0.000001795 38 1 -0.000000184 0.000000713 0.000000765 39 1 -0.000000177 0.000001215 0.000000261 40 1 0.000000140 -0.000000806 -0.000000279 41 1 -0.000000198 0.000001413 0.000000239 42 1 0.000000038 -0.000001388 0.000001561 43 1 0.000000295 -0.000001574 -0.000000886 44 1 -0.000000295 0.000000456 0.000002664 45 1 0.000000210 -0.000000971 -0.000000795 46 1 -0.000000084 0.000000880 -0.000000227 47 1 0.000000093 -0.000000356 -0.000000578 48 1 -0.000000212 0.000001515 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000024 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 59 DE= -1.77D-11 DEPred=-1.21D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00231 0.00294 0.00354 0.00528 Eigenvalues --- 0.00613 0.00975 0.01298 0.01407 0.01486 Eigenvalues --- 0.01799 0.01902 0.01975 0.02050 0.02062 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02174 Eigenvalues --- 0.02182 0.02198 0.02202 0.02222 0.02233 Eigenvalues --- 0.02245 0.02263 0.02269 0.02281 0.02326 Eigenvalues --- 0.02471 0.02508 0.02588 0.02893 0.03902 Eigenvalues --- 0.04855 0.04903 0.05526 0.05611 0.05677 Eigenvalues --- 0.05701 0.05856 0.06199 0.06544 0.06717 Eigenvalues --- 0.06963 0.08209 0.08356 0.09339 0.12516 Eigenvalues --- 0.14631 0.15091 0.15425 0.15974 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16046 0.16090 0.16224 0.16878 0.17713 Eigenvalues --- 0.17825 0.18791 0.20091 0.22031 0.22161 Eigenvalues --- 0.22721 0.22821 0.23295 0.24020 0.24089 Eigenvalues --- 0.24373 0.24627 0.24789 0.24948 0.25040 Eigenvalues --- 0.25077 0.25741 0.25835 0.26420 0.27160 Eigenvalues --- 0.27405 0.28425 0.29370 0.30536 0.30859 Eigenvalues --- 0.32394 0.33114 0.33619 0.34443 0.34492 Eigenvalues --- 0.34525 0.34593 0.34813 0.34987 0.35205 Eigenvalues --- 0.35396 0.35419 0.35467 0.35491 0.35529 Eigenvalues --- 0.35582 0.35634 0.35730 0.36031 0.36059 Eigenvalues --- 0.36249 0.41385 0.41751 0.42417 0.42845 Eigenvalues --- 0.43227 0.44611 0.44986 0.45551 0.46260 Eigenvalues --- 0.46637 0.47154 0.47493 0.47554 0.47753 Eigenvalues --- 0.48374 0.48668 0.49586 0.50522 0.52268 Eigenvalues --- 0.53163 0.54156 0.55581 0.56632 0.61152 Eigenvalues --- 0.63420 0.67722 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.30414567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51198 0.48802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 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1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 0.00000 -0.00000 1.98153 A37 2.10954 0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 -0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 0.00000 2.08383 A65 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 -0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 -0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 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0.00000 0.00000 3.14140 D26 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90783 -0.00000 -0.00000 0.00000 0.00000 -0.90783 D31 1.25810 0.00000 -0.00000 0.00000 0.00000 1.25810 D32 -2.97603 -0.00000 -0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 0.00000 -0.00000 0.00000 0.00000 -0.81215 D35 1.23691 -0.00000 -0.00000 0.00000 0.00000 1.23691 D36 1.18837 -0.00000 -0.00000 0.00000 0.00000 1.18837 D37 -2.92889 0.00000 -0.00000 0.00000 0.00000 -2.92889 D38 -0.87983 -0.00000 -0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 0.00000 -0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 -0.00000 0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 -0.00000 0.00000 -3.02089 D42 -3.06912 0.00000 0.00000 -0.00000 0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 -0.00000 0.00000 1.12959 D44 -0.97028 -0.00000 0.00000 -0.00000 0.00000 -0.97028 D45 -0.96422 0.00000 0.00000 -0.00000 0.00000 -0.96422 D46 -3.04869 0.00000 0.00000 -0.00000 0.00000 -3.04869 D47 1.13463 0.00000 0.00000 -0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 -0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 -0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 -0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 -0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 -0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 -0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 -0.00000 0.00000 0.00000 -1.06945 D58 3.11187 0.00000 -0.00000 0.00000 0.00000 3.11187 D59 1.02160 0.00000 -0.00000 0.00000 0.00000 1.02160 D60 -3.11832 -0.00000 -0.00000 0.00000 0.00000 -3.11831 D61 1.06301 0.00000 -0.00000 0.00000 0.00000 1.06301 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-3.13924 -0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 -0.00000 0.00000 0.00000 0.00188 D86 -3.13464 0.00000 -0.00000 -0.00000 -0.00000 -3.13464 D87 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13829 D88 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00177 D89 -3.04036 -0.00000 -0.00003 -0.00000 -0.00003 -3.04039 D90 0.10198 -0.00000 -0.00003 -0.00000 -0.00003 0.10195 D91 0.10663 -0.00000 -0.00003 -0.00000 -0.00003 0.10659 D92 -3.03422 -0.00000 -0.00003 -0.00000 -0.00003 -3.03426 D93 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 0.00000 -0.00000 0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 -0.00000 -0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 -0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 -0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 -0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 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=-9.087628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730744 2.573137 2 9 0 -3.567917 -1.090233 1.752931 3 9 0 -7.014347 -1.105428 -1.411757 4 8 0 -0.869917 0.259117 -1.274026 5 7 0 -2.106307 2.040717 0.703480 6 7 0 1.543502 -1.027870 0.242235 7 7 0 -1.797459 2.734073 -0.414089 8 7 0 -3.462433 3.760856 0.708592 9 7 0 8.630856 0.988201 -1.660698 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890259 -1.574979 0.260692 12 6 0 -1.417051 0.802583 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804277 -2.529806 -0.933114 15 6 0 0.472516 -1.397057 0.874958 16 6 0 -3.968321 -0.881654 0.476790 17 6 0 -3.517374 -0.273633 -1.770357 18 6 0 2.644712 -0.978637 1.067318 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851175 -0.484633 -2.105997 21 6 0 -3.101090 2.664943 1.355264 22 6 0 2.396621 -1.327553 2.372470 23 6 0 -5.725535 -0.896831 -1.112146 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640841 3.753588 -0.366390 26 6 0 5.121915 -0.609002 1.254148 27 6 0 3.997749 -0.117080 -0.824963 28 6 0 6.328520 -0.209952 0.703447 29 6 0 5.199915 0.283655 -1.386346 30 6 0 6.375433 0.240842 -0.624069 31 6 0 7.618764 0.652832 -1.196238 32 1 0 -1.537150 -2.017063 1.025090 33 1 0 -0.355839 1.022710 1.147674 34 1 0 -1.831619 0.413288 1.935267 35 1 0 -0.144040 -2.117017 -1.697064 36 1 0 -1.793260 -2.690972 -1.369760 37 1 0 -0.407321 -3.496454 -0.612084 38 1 0 -1.048425 1.217791 -1.335573 39 1 0 -2.809545 0.040315 -2.529203 40 1 0 -5.992640 -1.428039 0.966597 41 1 0 -5.212717 -0.335080 -3.117053 42 1 0 -3.517945 2.295158 2.281809 43 1 0 3.079460 -1.364556 3.209120 44 1 0 -2.653857 4.514881 -1.134209 45 1 0 5.107764 -0.963836 2.279558 46 1 0 3.082833 -0.086472 -1.406070 47 1 0 7.238777 -0.247457 1.292402 48 1 0 5.236071 0.631711 -2.413287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127295 4.790624 7 N 5.942565 4.738757 6.553856 2.779430 1.350959 8 N 7.164024 4.963349 6.386916 4.786866 2.190430 9 N 9.355744 12.836776 15.786629 9.536550 11.044628 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972929 4.400743 5.641016 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804920 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191808 6.585959 25 C 7.083207 5.367830 6.620452 4.021356 2.089085 26 C 4.708440 8.717428 12.435527 6.561048 7.718254 27 C 4.974110 8.051824 11.071920 4.902791 6.652198 28 C 6.082935 9.990785 13.539131 7.479835 8.729939 29 C 6.292520 9.413687 12.293022 6.070921 7.799713 30 C 6.769716 10.309806 13.480323 7.274468 8.771651 31 C 8.195134 11.699475 14.739941 8.498163 10.005607 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289648 3.892083 7.444151 2.590749 2.073110 34 H 3.410935 2.304030 6.353719 3.353833 2.059437 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785721 3.932299 5.456690 3.092693 5.175442 37 H 3.819362 4.623047 7.071723 3.841415 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426817 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690762 44 H 8.018330 6.370902 7.118903 4.616657 3.130240 45 H 4.440945 8.692568 12.672467 7.060895 7.972088 46 H 4.900067 7.430969 10.148465 3.970025 5.991853 47 H 6.784564 10.849285 14.532726 8.520216 9.639148 48 H 7.115454 9.891040 12.413439 6.222527 8.100004 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646683 12.631263 0.000000 10 C 3.225519 2.977055 4.497122 10.368722 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397251 1.547147 13 C 4.669055 3.428181 4.405817 11.816219 1.535060 14 C 3.024785 5.381842 7.023775 10.095915 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518748 4.310428 4.675741 12.915281 2.578405 17 C 5.498350 3.720734 4.735537 12.214080 2.547520 18 C 1.376899 5.975924 7.738779 6.866181 4.436943 19 C 6.849913 5.235664 5.228205 14.214391 3.868260 20 C 6.833827 4.748453 5.279649 13.569550 3.843523 21 C 6.037213 2.198828 1.322792 12.228903 3.601931 22 C 2.314201 6.469314 7.936556 7.777844 4.815227 23 C 7.395296 5.394490 5.489149 14.490004 4.333707 24 C 2.452437 6.680764 8.575521 5.396151 5.542292 25 C 6.382906 1.324002 1.353016 11.677918 4.126075 26 C 3.742253 7.863644 9.648022 4.833224 6.833447 27 C 2.826974 6.471656 8.546608 4.835885 5.595191 28 C 4.876281 8.714799 10.565516 3.510769 7.929396 29 C 4.212093 7.477504 9.566398 3.513263 6.886454 30 C 5.070274 8.547307 10.533286 2.592311 7.958395 31 C 6.465507 9.675153 11.665382 1.162981 9.275067 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938060 2.728761 4.164272 9.415351 2.158745 34 H 4.041625 3.302527 3.920523 11.078126 2.193748 35 H 2.791938 5.283265 7.165773 9.308196 2.826725 36 H 4.061823 5.508578 6.980814 11.058171 2.766534 37 H 3.260288 6.386795 7.984137 10.143982 3.501833 38 H 3.774991 1.925953 4.058722 9.687461 1.934130 39 H 5.269810 3.571324 4.975138 11.512410 2.705360 40 H 7.581442 6.068691 5.778680 15.052825 4.731482 41 H 7.577022 5.328199 5.871604 13.982724 4.713250 42 H 6.389102 3.228093 2.150899 12.839193 4.010022 43 H 3.357817 7.328761 8.678644 7.750394 5.835050 44 H 7.087631 2.103157 2.149015 11.834671 4.960986 45 H 4.105941 8.283258 9.911555 5.634558 7.129686 46 H 2.443906 5.723351 7.881258 5.656883 4.807889 47 H 5.843634 9.667222 11.442172 3.490778 8.910941 48 H 4.841598 7.608368 9.757134 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694216 8.339658 6.602527 4.730933 27 C 5.215049 5.789298 7.050698 5.375165 4.117687 28 C 7.360034 7.817305 9.441143 7.677034 5.977577 29 C 6.577041 7.055058 8.319620 6.646150 5.503325 30 C 7.541239 7.980817 9.438550 7.701964 6.306682 31 C 8.915675 9.301370 10.737037 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456335 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878734 8.610587 6.908383 4.862726 46 H 4.558421 5.182127 6.200692 4.615538 3.706006 47 H 8.301082 8.724008 10.427182 8.651749 6.875909 48 H 7.039287 7.482010 8.566470 6.976526 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809760 4.518635 4.996294 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264698 9.168528 25 C 4.894755 4.354072 7.237855 5.569223 5.086681 26 C 9.127486 9.159553 2.511587 10.493204 10.524664 27 C 8.107860 7.575972 2.480669 9.411108 8.948720 28 C 10.321216 10.152113 3.780704 11.679792 11.530569 29 C 9.427924 8.743521 3.760706 10.714190 10.106066 30 C 10.462559 9.972276 4.273898 11.786863 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767423 4.172084 5.124041 35 H 4.569123 3.844842 4.088380 5.589677 4.998902 36 H 3.378501 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626078 4.298220 5.510570 5.572313 38 H 4.027173 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797784 7.083154 4.371907 5.362609 43 H 7.574301 8.336877 2.219292 8.914748 9.587476 44 H 5.783228 4.907159 7.943570 6.353985 5.546866 45 H 9.253758 9.553595 2.745245 10.621337 10.892345 46 H 7.341406 6.612901 2.665625 8.600297 7.974767 47 H 11.254619 11.183736 4.657330 12.621731 12.560744 48 H 9.765431 8.823594 4.628496 10.997376 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792453 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630087 7.918545 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050896 27 C 7.930105 3.775240 9.758726 1.402679 7.698262 28 C 9.879648 4.415258 12.209358 2.425239 9.864261 29 C 9.060554 4.958139 10.992460 2.425382 8.634709 30 C 9.979906 5.222074 12.164125 2.803843 9.679824 31 C 11.201520 6.627849 13.434241 4.233172 10.750016 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820981 6.133926 4.623981 3.869279 34 H 2.649134 4.593439 5.115244 6.025270 4.136433 35 H 6.397499 4.862029 5.743175 4.889226 6.516802 36 H 6.149959 5.780856 4.329907 6.392616 6.577043 37 H 7.006402 4.633982 5.940664 5.357949 7.590263 38 H 3.680800 5.665395 5.137791 5.606102 3.147280 39 H 4.697101 7.280221 3.374801 7.422253 4.300537 40 H 5.026393 8.506837 2.162106 9.978847 6.313531 41 H 5.784525 9.435141 2.144341 9.843350 5.558588 42 H 1.081200 6.936451 5.155693 8.182326 3.147902 43 H 7.607420 1.080565 9.819370 2.949652 8.467675 44 H 3.133651 8.481637 6.222726 8.482695 1.081334 45 H 9.022618 2.737009 11.352026 2.164310 9.449657 46 H 7.310004 4.035906 8.850447 2.145746 6.970469 47 H 10.742387 5.077364 13.201398 3.408886 10.787344 48 H 9.372528 5.899548 11.143887 3.409092 8.716746 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716608 4.913670 6.811568 6.150923 7.004314 34 H 7.061206 6.471606 8.276091 7.777684 8.598584 35 H 6.222061 4.681317 7.161941 5.866654 7.015294 36 H 7.683692 6.360621 8.741679 7.599550 8.710863 37 H 6.510964 5.556089 7.609420 6.806600 7.744242 38 H 6.936636 5.244662 7.785588 6.317985 7.521591 39 H 8.811550 7.019150 9.696231 8.094244 9.382621 40 H 11.148401 10.234070 12.384021 11.564581 12.581122 41 H 11.224395 9.493887 12.157798 10.573603 11.867261 42 H 9.172645 8.482723 10.282008 9.669673 10.513956 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613587 8.111385 10.314269 8.924605 10.002787 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263548 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686700 4.034336 2.585391 3.458180 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528661 40 H 13.938372 4.494637 6.149186 4.652194 6.463428 41 H 13.012010 5.787591 6.604601 6.125179 5.557261 42 H 11.782205 4.908986 3.592256 2.550534 6.832419 43 H 6.639452 5.148674 4.663677 5.376069 5.918428 44 H 10.974791 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922709 7.083081 6.687660 46 H 4.600573 5.566145 4.424518 5.963734 3.823676 47 H 2.673619 8.956554 7.701458 9.117123 8.181574 48 H 2.675608 8.044562 6.640993 8.301197 6.083920 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968739 6.161685 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788153 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660052 43 H 6.816811 5.595019 6.660495 8.341606 9.345370 44 H 7.260883 8.336728 3.672705 4.689562 7.132963 45 H 7.995289 6.722493 7.465074 9.317525 11.187418 46 H 5.528202 4.943639 4.332824 5.999802 9.475946 47 H 9.728081 8.523254 8.816514 10.754359 13.287976 48 H 7.844785 7.220385 6.403113 8.068156 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601261 0.000000 44 H 5.831085 4.164493 9.289953 0.000000 45 H 11.663236 9.220841 2.266866 10.095193 0.000000 46 H 8.473808 7.927350 4.788893 7.359074 4.295808 47 H 13.209492 11.097337 4.713984 11.244221 2.455380 48 H 10.516994 10.071931 6.344093 8.886283 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705656439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000265 -0.000001335 -0.000000917 2 9 0.000000171 -0.000001111 -0.000000278 3 9 -0.000000071 0.000000413 -0.000000054 4 8 -0.000000116 0.000000680 0.000000272 5 7 0.000000021 -0.000000376 0.000001105 6 7 0.000000074 -0.000000062 -0.000000579 7 7 -0.000000271 0.000000098 0.000001831 8 7 -0.000000240 -0.000000394 0.000002311 9 7 -0.000000113 0.000001302 -0.000000057 10 6 -0.000000027 0.000000029 0.000000034 11 6 0.000000088 -0.000000190 -0.000000724 12 6 0.000000014 -0.000000553 0.000000604 13 6 -0.000000039 0.000000071 0.000000026 14 6 0.000000036 0.000000454 -0.000001236 15 6 0.000000090 -0.000000471 -0.000000745 16 6 0.000000119 -0.000000426 -0.000000204 17 6 -0.000000084 0.000000770 0.000000191 18 6 0.000000181 -0.000000444 -0.000000627 19 6 0.000000055 -0.000000364 -0.000000163 20 6 -0.000000104 0.000000898 0.000000115 21 6 0.000000061 -0.000001062 0.000001734 22 6 0.000000219 -0.000001158 -0.000000887 23 6 -0.000000045 0.000000311 0.000000009 24 6 0.000000029 -0.000000090 -0.000000564 25 6 -0.000000048 -0.000000060 0.000002126 26 6 0.000000105 -0.000000440 -0.000000667 27 6 -0.000000012 0.000000629 -0.000000270 28 6 0.000000083 -0.000000064 -0.000000607 29 6 -0.000000077 0.000000978 -0.000000119 30 6 -0.000000013 0.000000636 -0.000000290 31 6 -0.000000319 0.000000917 -0.000000047 32 1 0.000000174 -0.000000625 -0.000000923 33 1 -0.000000002 -0.000000655 0.000000618 34 1 0.000000123 -0.000001119 0.000000394 35 1 -0.000000023 0.000000888 -0.000001074 36 1 0.000000031 0.000000635 -0.000001262 37 1 0.000000122 0.000000291 -0.000001793 38 1 -0.000000146 0.000000608 0.000000760 39 1 -0.000000201 0.000001206 0.000000274 40 1 0.000000129 -0.000000804 -0.000000284 41 1 -0.000000210 0.000001411 0.000000235 42 1 0.000000022 -0.000001389 0.000001563 43 1 0.000000282 -0.000001581 -0.000000898 44 1 -0.000000318 0.000000504 0.000002648 45 1 0.000000209 -0.000001004 -0.000000816 46 1 -0.000000089 0.000000899 -0.000000208 47 1 0.000000076 -0.000000378 -0.000000600 48 1 -0.000000211 0.000001528 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000032 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 60 DE= 1.09D-11 DEPred=-9.09D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00281 0.00289 0.00364 0.00519 Eigenvalues --- 0.00591 0.00972 0.01298 0.01407 0.01485 Eigenvalues --- 0.01798 0.01897 0.01967 0.02050 0.02062 Eigenvalues --- 0.02126 0.02132 0.02152 0.02162 0.02174 Eigenvalues --- 0.02181 0.02196 0.02202 0.02220 0.02233 Eigenvalues --- 0.02245 0.02262 0.02269 0.02284 0.02327 Eigenvalues --- 0.02471 0.02509 0.02588 0.02893 0.03896 Eigenvalues --- 0.04836 0.04898 0.05525 0.05608 0.05675 Eigenvalues --- 0.05701 0.05861 0.06204 0.06538 0.06698 Eigenvalues --- 0.06960 0.08182 0.08353 0.09336 0.12447 Eigenvalues --- 0.14544 0.15004 0.15414 0.15971 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16017 Eigenvalues --- 0.16046 0.16089 0.16219 0.16873 0.17671 Eigenvalues --- 0.17802 0.18788 0.20240 0.22029 0.22145 Eigenvalues --- 0.22724 0.22778 0.23268 0.23961 0.24091 Eigenvalues --- 0.24289 0.24631 0.24797 0.24947 0.25045 Eigenvalues --- 0.25079 0.25755 0.25829 0.26367 0.27151 Eigenvalues --- 0.27409 0.28425 0.29380 0.30503 0.30861 Eigenvalues --- 0.32396 0.33096 0.33631 0.34444 0.34494 Eigenvalues --- 0.34519 0.34582 0.34814 0.34955 0.35192 Eigenvalues --- 0.35395 0.35420 0.35460 0.35487 0.35530 Eigenvalues --- 0.35582 0.35634 0.35721 0.36026 0.36045 Eigenvalues --- 0.36262 0.41313 0.41726 0.42386 0.42825 Eigenvalues --- 0.43218 0.44643 0.44954 0.45551 0.46223 Eigenvalues --- 0.46634 0.47117 0.47503 0.47552 0.47714 Eigenvalues --- 0.48361 0.48620 0.49532 0.50494 0.52153 Eigenvalues --- 0.53137 0.54139 0.55488 0.56622 0.61143 Eigenvalues --- 0.63389 0.67651 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.30321830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13739181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.662007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730730 2.573147 2 9 0 -3.567919 -1.090223 1.752935 3 9 0 -7.014344 -1.105441 -1.411759 4 8 0 -0.869916 0.259112 -1.274025 5 7 0 -2.106308 2.040721 0.703470 6 7 0 1.543501 -1.027869 0.242240 7 7 0 -1.797457 2.734073 -0.414100 8 7 0 -3.462439 3.760857 0.708569 9 7 0 8.630853 0.988206 -1.660699 10 6 0 -1.555183 -0.221017 -0.146502 11 6 0 -0.890259 -1.574977 0.260701 12 6 0 -1.417052 0.802589 1.005373 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804277 -2.529810 -0.933099 15 6 0 0.472516 -1.397051 0.874967 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517371 -0.273643 -1.770357 18 6 0 2.644713 -0.978635 1.067321 19 6 0 -5.305811 -1.104435 0.193778 20 6 0 -4.851171 -0.484647 -2.105999 21 6 0 -3.101096 2.664948 1.355248 22 6 0 2.396623 -1.327544 2.372476 23 6 0 -5.725532 -0.896840 -1.112147 24 6 0 3.938127 -0.566813 0.502325 25 6 0 -2.640842 3.753586 -0.366410 26 6 0 5.121926 -0.609059 1.254129 27 6 0 3.997738 -0.117024 -0.824944 28 6 0 6.328531 -0.210008 0.703427 29 6 0 5.199903 0.283713 -1.386326 30 6 0 6.375432 0.240844 -0.624069 31 6 0 7.618762 0.652835 -1.196239 32 1 0 -1.537151 -2.017057 1.025102 33 1 0 -0.355840 1.022717 1.147671 34 1 0 -1.831620 0.413299 1.935266 35 1 0 -0.144041 -2.117024 -1.697052 36 1 0 -1.793259 -2.690979 -1.369744 37 1 0 -0.407320 -3.496455 -0.612065 38 1 0 -1.048424 1.217786 -1.335577 39 1 0 -2.809541 0.040301 -2.529203 40 1 0 -5.992641 -1.428036 0.966599 41 1 0 -5.212712 -0.335099 -3.117056 42 1 0 -3.517954 2.295165 2.281792 43 1 0 3.079462 -1.364539 3.209126 44 1 0 -2.653856 4.514876 -1.134232 45 1 0 5.107783 -0.963944 2.279521 46 1 0 3.082813 -0.086374 -1.406035 47 1 0 7.238796 -0.247558 1.292366 48 1 0 5.236051 0.631813 -2.413253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083344 3.611162 6.201721 2.934840 0.000000 6 N 2.562674 5.330357 8.716561 3.127293 4.790625 7 N 5.942565 4.738757 6.553861 2.779430 1.350959 8 N 7.164027 4.963346 6.386914 4.786864 2.190430 9 N 9.355743 12.836776 15.786624 9.536546 11.044624 10 C 3.867715 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680107 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113989 6.389278 2.810449 5.026271 15 C 1.751724 4.146093 7.833723 3.027072 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251345 9.972928 4.400742 5.641019 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134700 4.669568 21 C 5.965353 3.804916 6.098005 4.204674 1.343158 22 C 1.713465 6.001326 10.145741 5.146331 5.865763 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627497 11.131507 5.191806 6.585962 25 C 7.083208 5.367829 6.620455 4.021354 2.089085 26 C 4.708440 8.717438 12.435529 6.561056 7.718285 27 C 4.974109 8.051816 11.071913 4.902775 6.652165 28 C 6.082934 9.990794 13.539133 7.479841 8.729965 29 C 6.292519 9.413679 12.293015 6.070907 7.799682 30 C 6.769715 10.309807 13.480320 7.274465 8.771649 31 C 8.195133 11.699475 14.739937 8.498160 10.005604 32 H 2.771165 2.347931 6.063743 3.303352 4.110103 33 H 3.289648 3.892083 7.444152 2.590748 2.073110 34 H 3.410938 2.304030 6.353721 3.353833 2.059437 35 H 4.378513 4.967864 6.950234 2.520292 5.186506 36 H 4.785721 3.932298 5.456686 3.092695 5.175442 37 H 3.819361 4.623047 7.071720 3.841416 5.939488 38 H 5.213685 4.605830 6.402764 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866057 40 H 6.931588 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869573 3.426811 6.118103 4.878673 2.132741 43 H 2.448619 6.810537 11.104262 6.191323 6.690764 44 H 8.018331 6.370901 7.118907 4.616655 3.130240 45 H 4.440944 8.692586 12.672471 7.060910 7.972143 46 H 4.900065 7.430952 10.148453 3.969995 5.991789 47 H 6.784565 10.849299 14.532730 8.520228 9.639190 48 H 7.115453 9.891027 12.413428 6.222506 8.099952 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943255 2.255401 0.000000 9 N 7.610275 10.646676 12.631260 0.000000 10 C 3.225519 2.977055 4.497120 10.368719 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397249 1.547147 13 C 4.669054 3.428183 4.405814 11.816216 1.535060 14 C 3.024783 5.381842 7.023773 10.095916 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518748 4.310430 4.675738 12.915279 2.578404 17 C 5.498348 3.720738 4.735534 12.214075 2.547520 18 C 1.376899 5.975925 7.738784 6.866181 4.436944 19 C 6.849912 5.235667 5.228203 14.214389 3.868260 20 C 6.833824 4.748457 5.279647 13.569545 3.843523 21 C 6.037215 2.198828 1.322792 12.228901 3.601928 22 C 2.314201 6.469315 7.936562 7.777842 4.815228 23 C 7.395294 5.394494 5.489147 14.490000 4.333707 24 C 2.452437 6.680764 8.575525 5.396150 5.542292 25 C 6.382906 1.324001 1.353017 11.677911 4.126073 26 C 3.742251 7.863675 9.648063 4.833223 6.833456 27 C 2.826976 6.471617 8.546570 4.835884 5.595179 28 C 4.876279 8.714824 10.565551 3.510769 7.929403 29 C 4.212095 7.477468 9.566361 3.513262 6.886443 30 C 5.070274 8.547303 10.533286 2.592311 7.958394 31 C 6.465507 9.675147 11.665380 1.162981 9.275065 32 H 3.328931 4.971146 6.098460 10.937707 2.144467 33 H 2.938062 2.728759 4.164274 9.415349 2.158745 34 H 4.041627 3.302527 3.920523 11.078124 2.193748 35 H 2.791936 5.283265 7.165770 9.308198 2.826725 36 H 4.061822 5.508580 6.980812 11.058172 2.766535 37 H 3.260285 6.386795 7.984135 10.143983 3.501833 38 H 3.774990 1.925953 4.058720 9.687456 1.934130 39 H 5.269807 3.571328 4.975136 11.512404 2.705359 40 H 7.581442 6.068694 5.778677 15.052823 4.731482 41 H 7.577018 5.328204 5.871603 13.982718 4.713250 42 H 6.389104 3.228093 2.150899 12.839193 4.010019 43 H 3.357817 7.328760 8.678648 7.750390 5.835051 44 H 7.087630 2.103157 2.149015 11.834662 4.960985 45 H 4.105936 8.283312 9.911626 5.634558 7.129702 46 H 2.443912 5.723276 7.881184 5.656883 4.807865 47 H 5.843631 9.667265 11.442230 3.490777 8.910954 48 H 4.841602 7.608307 9.757070 3.495431 7.210155 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836064 4.488341 17 C 3.566565 3.643390 1.396974 3.626591 4.917212 18 C 3.674545 4.435598 5.908065 4.278242 2.220476 19 C 4.441058 4.406572 2.451568 4.854416 5.825693 20 C 4.741193 4.809447 2.442182 4.683560 6.169301 21 C 4.905384 2.535113 3.622745 6.123513 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092637 2.798781 5.188198 6.527988 24 C 4.938429 5.550339 7.042414 5.329559 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145167 26 C 6.169786 6.694241 8.339664 6.602509 4.730931 27 C 5.215051 5.789274 7.050688 5.375182 4.117688 28 C 7.360032 7.817325 9.441148 7.677021 5.977576 29 C 6.577043 7.055037 8.319610 6.646164 5.503327 30 C 7.541239 7.980817 9.438547 7.701964 6.306681 31 C 8.915674 9.301368 10.737034 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116191 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746616 39 H 3.751845 3.874705 2.129061 3.629615 4.942292 40 H 5.153075 5.090502 3.427544 5.633993 6.465880 41 H 5.624068 5.718023 3.427586 5.387088 7.027503 42 H 5.095840 2.875903 3.927140 6.401558 5.615645 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491719 4.459671 5.035293 7.286219 6.982977 45 H 6.358105 6.878776 8.610599 6.908352 4.862722 46 H 4.558426 5.182078 6.200673 4.615574 3.706009 47 H 8.301078 8.724040 10.427191 8.651727 6.875907 48 H 7.039291 7.481974 8.566455 6.976552 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755281 4.310221 6.809766 4.518632 4.996292 22 C 6.656196 7.297198 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264698 9.168526 25 C 4.894755 4.354072 7.237858 5.569223 5.086683 26 C 9.127494 9.159556 2.511587 10.493209 10.524666 27 C 8.107852 7.575961 2.480669 9.411100 8.948711 28 C 10.321222 10.152115 3.780704 11.679797 11.530569 29 C 9.427916 8.743511 3.760705 10.714183 10.106057 30 C 10.462557 9.972272 4.273897 11.786861 11.347205 31 C 11.807378 11.189344 5.703206 13.117345 12.554710 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607656 5.471462 5.750348 34 H 2.893015 4.128594 4.767427 4.172086 5.124043 35 H 4.569120 3.844838 4.088378 5.589673 4.998897 36 H 3.378499 2.996091 5.344811 4.159296 3.841978 37 H 4.550114 4.626076 4.298216 5.510568 5.572310 38 H 4.027173 2.917035 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612269 3.867352 2.150098 40 H 2.153211 3.866589 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681443 4.797779 7.083160 4.371901 5.362605 43 H 7.574304 8.336877 2.219292 8.914751 9.587476 44 H 5.783228 4.907161 7.943572 6.353986 5.546868 45 H 9.253770 9.553602 2.745243 10.621347 10.892349 46 H 7.341389 6.612883 2.665625 8.600283 7.974752 47 H 11.254630 11.183741 4.657329 12.621739 12.560748 48 H 9.765418 8.823579 4.628496 10.997364 10.153469 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065771 8.848588 0.000000 24 C 7.792459 2.540159 9.803150 0.000000 25 C 2.088318 7.661294 5.630089 7.918547 0.000000 26 C 8.851408 3.032193 11.106278 1.402987 9.050932 27 C 7.930072 3.775237 9.758718 1.402678 7.698222 28 C 9.879681 4.415258 12.209360 2.425239 9.864293 29 C 9.060523 4.958137 10.992452 2.425382 8.634670 30 C 9.979907 5.222073 12.164122 2.803842 9.679821 31 C 11.201519 6.627847 13.434238 4.233171 10.750011 32 H 4.947331 4.214905 4.833762 5.688160 6.037778 33 H 3.205688 3.820985 6.133927 4.623985 3.869279 34 H 2.649135 4.593444 5.115246 6.025273 4.136432 35 H 6.397497 4.862027 5.743171 4.889223 6.516801 36 H 6.149957 5.780855 4.329903 6.392614 6.577043 37 H 7.006400 4.633978 5.940662 5.357945 7.590261 38 H 3.680799 5.665395 5.137792 5.606101 3.147279 39 H 4.697099 7.280220 3.374801 7.422249 4.300537 40 H 5.026390 8.506840 2.162106 9.978848 6.313531 41 H 5.784523 9.435141 2.144341 9.843346 5.558590 42 H 1.081201 6.936459 5.155688 8.182332 3.147903 43 H 7.607426 1.080565 9.819372 2.949651 8.467676 44 H 3.133651 8.481639 6.222728 8.482696 1.081334 45 H 9.022684 2.737012 11.352032 2.164309 9.449721 46 H 7.309937 4.035902 8.850434 2.145745 6.970390 47 H 10.742439 5.077366 13.201403 3.408886 10.787396 48 H 9.372473 5.899545 11.143875 3.409092 8.716678 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810155 6.137409 8.076995 7.516410 8.392070 33 H 5.716638 4.913640 6.811592 6.150898 7.004314 34 H 7.061230 6.471585 8.276110 7.777666 8.598583 35 H 6.222044 4.681336 7.161926 5.866670 7.015294 36 H 7.683676 6.360637 8.741666 7.599564 8.710863 37 H 6.510936 5.556114 7.609398 6.806622 7.744241 38 H 6.936653 5.244636 7.785601 6.317962 7.521588 39 H 8.811552 7.019138 9.696232 8.094233 9.382616 40 H 11.148407 10.234063 12.384027 11.564574 12.581121 41 H 11.224395 9.493878 12.157796 10.573594 11.867256 42 H 9.172684 8.482693 10.282042 9.669646 10.513959 43 H 2.926503 4.321255 4.262384 5.322705 5.304155 44 H 9.613624 8.111342 10.314301 8.924563 10.002782 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263547 0.000000 34 H 9.958585 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686696 4.034336 2.585391 3.458181 3.474123 39 H 10.530978 4.299394 4.528266 4.585515 3.528657 40 H 13.938370 4.494637 6.149186 4.652195 6.463425 41 H 13.012004 5.787590 6.604601 6.125181 5.557256 42 H 11.782206 4.908982 3.592258 2.550534 6.832415 43 H 6.639449 5.148675 4.663678 5.376073 5.918428 44 H 10.974784 6.969641 4.762681 5.188529 7.113230 45 H 4.582565 6.843812 5.922760 7.083123 6.687629 46 H 4.600573 5.566151 4.424459 5.963692 3.823718 47 H 2.673618 8.956550 7.701495 9.117154 8.181552 48 H 2.675608 8.044567 6.640951 8.301165 6.083949 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136410 4.685588 2.431615 0.000000 40 H 4.968735 6.161684 6.061821 4.950633 0.000000 41 H 4.505099 6.273830 4.788154 2.502343 4.298725 42 H 6.416379 7.182849 4.510508 5.360218 4.660046 43 H 6.816811 5.595017 6.660493 8.341605 9.345374 44 H 7.260884 8.336727 3.672704 4.689563 7.132964 45 H 7.995260 6.722443 7.465103 9.317530 11.187428 46 H 5.528234 4.943690 4.332772 5.999783 9.475934 47 H 9.728060 8.523219 8.816537 10.754363 13.287985 48 H 7.844811 7.220423 6.403075 8.068140 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480480 7.601268 0.000000 44 H 5.831088 4.164493 9.289953 0.000000 45 H 11.663237 9.220907 2.266876 10.095258 0.000000 46 H 8.473794 7.927290 4.788886 7.358991 4.295807 47 H 13.209493 11.097390 4.713987 11.244275 2.455382 48 H 10.516981 10.071881 6.344087 8.886209 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707588669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000202 -0.000001418 -0.000001055 2 9 0.000000158 -0.000001106 -0.000000273 3 9 -0.000000100 0.000000409 -0.000000055 4 8 -0.000000010 0.000000496 0.000000201 5 7 -0.000000222 -0.000000526 0.000001496 6 7 -0.000000034 -0.000000071 -0.000000525 7 7 -0.000000033 0.000000204 0.000001422 8 7 0.000000062 -0.000000734 0.000002254 9 7 -0.000000311 0.000001235 0.000000025 10 6 0.000000034 -0.000000128 0.000000142 11 6 0.000000083 -0.000000087 -0.000000711 12 6 0.000000117 -0.000000716 0.000000485 13 6 -0.000000005 0.000000142 -0.000000152 14 6 0.000000057 0.000000393 -0.000001276 15 6 0.000000246 -0.000000418 -0.000000688 16 6 0.000000023 -0.000000489 0.000000060 17 6 -0.000000148 0.000000794 0.000000108 18 6 0.000000012 -0.000000510 -0.000000724 19 6 -0.000000021 -0.000000358 -0.000000226 20 6 -0.000000242 0.000000863 0.000000164 21 6 -0.000000077 -0.000000708 0.000001618 22 6 0.000000243 -0.000001135 -0.000000724 23 6 0.000000138 0.000000366 -0.000000032 24 6 0.000000120 -0.000000112 -0.000000473 25 6 -0.000000429 0.000000177 0.000002410 26 6 0.000000253 -0.000000394 -0.000000639 27 6 -0.000000082 0.000000654 -0.000000446 28 6 -0.000000090 -0.000000116 -0.000000465 29 6 -0.000000052 0.000000948 -0.000000127 30 6 -0.000000058 0.000000638 -0.000000316 31 6 0.000000053 0.000001042 -0.000000217 32 1 0.000000209 -0.000000614 -0.000000902 33 1 0.000000075 -0.000000610 0.000000640 34 1 0.000000061 -0.000001148 0.000000418 35 1 -0.000000028 0.000000899 -0.000001068 36 1 0.000000013 0.000000641 -0.000001265 37 1 0.000000102 0.000000303 -0.000001798 38 1 -0.000000198 0.000000783 0.000000795 39 1 -0.000000158 0.000001216 0.000000266 40 1 0.000000158 -0.000000808 -0.000000269 41 1 -0.000000194 0.000001415 0.000000245 42 1 0.000000062 -0.000001349 0.000001491 43 1 0.000000327 -0.000001565 -0.000000873 44 1 -0.000000283 0.000000441 0.000002663 45 1 0.000000196 -0.000000973 -0.000000783 46 1 -0.000000104 0.000000871 -0.000000238 47 1 0.000000106 -0.000000353 -0.000000557 48 1 -0.000000228 0.000001517 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000049 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 61 DE= 2.00D-11 DEPred=-8.66D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00108 0.00234 0.00293 0.00352 0.00526 Eigenvalues --- 0.00612 0.00975 0.01294 0.01412 0.01487 Eigenvalues --- 0.01799 0.01905 0.01975 0.02051 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02174 Eigenvalues --- 0.02183 0.02198 0.02202 0.02223 0.02233 Eigenvalues --- 0.02245 0.02263 0.02269 0.02284 0.02331 Eigenvalues --- 0.02470 0.02508 0.02587 0.02894 0.03903 Eigenvalues --- 0.04858 0.04903 0.05525 0.05610 0.05677 Eigenvalues --- 0.05698 0.05852 0.06191 0.06544 0.06712 Eigenvalues --- 0.06959 0.08225 0.08357 0.09342 0.12502 Eigenvalues --- 0.14645 0.15088 0.15387 0.15975 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16017 Eigenvalues --- 0.16047 0.16087 0.16222 0.16887 0.17685 Eigenvalues --- 0.17822 0.18784 0.20082 0.22016 0.22125 Eigenvalues --- 0.22707 0.22824 0.23301 0.24032 0.24093 Eigenvalues --- 0.24362 0.24633 0.24781 0.24948 0.25038 Eigenvalues --- 0.25078 0.25741 0.25836 0.26406 0.27156 Eigenvalues --- 0.27388 0.28415 0.29377 0.30489 0.30890 Eigenvalues --- 0.32417 0.33101 0.33602 0.34443 0.34492 Eigenvalues --- 0.34521 0.34596 0.34812 0.35003 0.35208 Eigenvalues --- 0.35396 0.35420 0.35463 0.35495 0.35529 Eigenvalues --- 0.35587 0.35640 0.35724 0.36027 0.36061 Eigenvalues --- 0.36230 0.41391 0.41752 0.42433 0.42864 Eigenvalues --- 0.43211 0.44582 0.44962 0.45571 0.46240 Eigenvalues --- 0.46630 0.47094 0.47485 0.47561 0.47710 Eigenvalues --- 0.48378 0.48688 0.49501 0.50501 0.52450 Eigenvalues --- 0.53147 0.54211 0.55575 0.56643 0.61098 Eigenvalues --- 0.63424 0.67636 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.05248379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40094 0.59906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 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0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 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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=-1.325139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730745 2.573139 2 9 0 -3.567917 -1.090228 1.752934 3 9 0 -7.014347 -1.105431 -1.411754 4 8 0 -0.869917 0.259112 -1.274027 5 7 0 -2.106305 2.040718 0.703473 6 7 0 1.543501 -1.027870 0.242237 7 7 0 -1.797456 2.734071 -0.414097 8 7 0 -3.462429 3.760859 0.708581 9 7 0 8.630853 0.988211 -1.660695 10 6 0 -1.555183 -0.221019 -0.146504 11 6 0 -0.890259 -1.574980 0.260695 12 6 0 -1.417049 0.802585 1.005372 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529810 -0.933108 15 6 0 0.472515 -1.397057 0.874961 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517373 -0.273638 -1.770357 18 6 0 2.644711 -0.978638 1.067319 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851175 -0.484638 -2.105996 21 6 0 -3.101087 2.664947 1.355256 22 6 0 2.396622 -1.327554 2.372472 23 6 0 -5.725535 -0.896832 -1.112144 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640837 3.753587 -0.366401 26 6 0 5.121918 -0.609025 1.254140 27 6 0 3.997743 -0.117055 -0.824954 28 6 0 6.328523 -0.209973 0.703440 29 6 0 5.199908 0.283683 -1.386336 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652839 -1.196236 32 1 0 -1.537151 -2.017062 1.025095 33 1 0 -0.355838 1.022711 1.147670 34 1 0 -1.831618 0.413292 1.935265 35 1 0 -0.144041 -2.117024 -1.697059 36 1 0 -1.793261 -2.690976 -1.369754 37 1 0 -0.407323 -3.496457 -0.612076 38 1 0 -1.048424 1.217786 -1.335577 39 1 0 -2.809545 0.040307 -2.529203 40 1 0 -5.992641 -1.428034 0.966601 41 1 0 -5.212717 -0.335088 -3.117052 42 1 0 -3.517943 2.295165 2.281802 43 1 0 3.079461 -1.364556 3.209122 44 1 0 -2.653853 4.514878 -1.134223 45 1 0 5.107771 -0.963882 2.279543 46 1 0 3.082824 -0.086429 -1.406055 47 1 0 7.238783 -0.247496 1.292388 48 1 0 5.236061 0.631758 -2.413271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083347 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127293 4.790622 7 N 5.942569 4.738757 6.553857 2.779430 1.350959 8 N 7.164029 4.963350 6.386917 4.786866 2.190430 9 N 9.355743 12.836773 15.786627 9.536546 11.044619 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138291 2.419280 2.917428 14 C 3.915047 4.113990 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641015 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965354 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146333 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627494 11.131508 5.191807 6.585957 25 C 7.083211 5.367830 6.620454 4.021356 2.089085 26 C 4.708440 8.717430 12.435528 6.561051 7.718263 27 C 4.974109 8.051819 11.071918 4.902783 6.652179 28 C 6.082935 9.990787 13.539132 7.479837 8.729945 29 C 6.292519 9.413682 12.293019 6.070914 7.799694 30 C 6.769715 10.309804 13.480322 7.274465 8.771644 31 C 8.195134 11.699472 14.739940 8.498160 10.005599 32 H 2.771163 2.347931 6.063743 3.303352 4.110104 33 H 3.289652 3.892082 7.444151 2.590749 2.073110 34 H 3.410940 2.304029 6.353719 3.353833 2.059437 35 H 4.378511 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932299 5.456690 3.092692 5.175442 37 H 3.819359 4.623047 7.071723 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869573 3.426818 6.118108 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191325 6.690765 44 H 8.018334 6.370902 7.118905 4.616657 3.130240 45 H 4.440944 8.692574 12.672469 7.060901 7.972108 46 H 4.900066 7.430960 10.148461 3.970011 5.991821 47 H 6.784564 10.849289 14.532727 8.520220 9.639161 48 H 7.115454 9.891033 12.413435 6.222516 8.099975 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646673 12.631251 0.000000 10 C 3.225518 2.977055 4.497122 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397245 1.547147 13 C 4.669054 3.428181 4.405818 11.816216 1.535060 14 C 3.024785 5.381841 7.023775 10.095918 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310428 4.675742 12.915278 2.578405 17 C 5.498349 3.720735 4.735537 12.214077 2.547520 18 C 1.376898 5.975923 7.738779 6.866181 4.436943 19 C 6.849912 5.235665 5.228206 14.214389 3.868260 20 C 6.833826 4.748454 5.279650 13.569548 3.843523 21 C 6.037210 2.198828 1.322792 12.228893 3.601931 22 C 2.314201 6.469316 7.936558 7.777843 4.815228 23 C 7.395295 5.394491 5.489150 14.490002 4.333707 24 C 2.452437 6.680761 8.575518 5.396151 5.542291 25 C 6.382904 1.324001 1.353016 11.677906 4.126075 26 C 3.742252 7.863654 9.648033 4.833223 6.833450 27 C 2.826975 6.471635 8.546585 4.835884 5.595184 28 C 4.876280 8.714805 10.565524 3.510769 7.929398 29 C 4.212094 7.477483 9.566374 3.513262 6.886448 30 C 5.070274 8.547300 10.533277 2.592311 7.958393 31 C 6.465507 9.675144 11.665372 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938057 2.728761 4.164272 9.415344 2.158745 34 H 4.041623 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283265 7.165773 9.308199 2.826725 36 H 4.061824 5.508578 6.980814 11.058174 2.766534 37 H 3.260289 6.386795 7.984137 10.143987 3.501833 38 H 3.774989 1.925953 4.058722 9.687456 1.934130 39 H 5.269809 3.571325 4.975139 11.512407 2.705360 40 H 7.581442 6.068692 5.778681 15.052823 4.731482 41 H 7.577021 5.328199 5.871606 13.982722 4.713250 42 H 6.389100 3.228093 2.150899 12.839184 4.010022 43 H 3.357817 7.328764 8.678647 7.750392 5.835051 44 H 7.087628 2.103157 2.149015 11.834658 4.960986 45 H 4.105939 8.283279 9.911581 5.634558 7.129692 46 H 2.443909 5.723315 7.881221 5.656882 4.807877 47 H 5.843633 9.667236 11.442189 3.490778 8.910945 48 H 4.841600 7.608336 9.757098 3.495431 7.210163 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431501 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550334 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169788 6.694223 8.339660 6.602521 4.730932 27 C 5.215050 5.789284 7.050693 5.375174 4.117688 28 C 7.360033 7.817310 9.441144 7.677031 5.977576 29 C 6.577042 7.055044 8.319615 6.646158 5.503326 30 C 7.541239 7.980813 9.438548 7.701966 6.306682 31 C 8.915675 9.301364 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615644 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358109 6.878750 8.610592 6.908371 4.862724 46 H 4.558423 5.182102 6.200684 4.615556 3.706007 47 H 8.301080 8.724018 10.427184 8.651742 6.875908 48 H 7.039289 7.481990 8.566462 6.976540 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310224 6.809760 4.518635 4.996295 22 C 6.656194 7.297198 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894756 4.354073 7.237854 5.569224 5.086682 26 C 9.127488 9.159554 2.511587 10.493205 10.524665 27 C 8.107856 7.575967 2.480669 9.411104 8.948717 28 C 10.321217 10.152113 3.780704 11.679793 11.530569 29 C 9.427920 8.743516 3.760706 10.714186 10.106063 30 C 10.462557 9.972274 4.273898 11.786861 11.347208 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738681 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767423 4.172084 5.124041 35 H 4.569123 3.844842 4.088380 5.589677 4.998901 36 H 3.378501 2.996092 5.344813 4.159299 3.841981 37 H 4.550114 4.626077 4.298220 5.510569 5.572313 38 H 4.027173 2.917034 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797784 7.083153 4.371908 5.362610 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783229 4.907160 7.943569 6.353986 5.546867 45 H 9.253762 9.553598 2.745244 10.621340 10.892347 46 H 7.341398 6.612894 2.665625 8.600291 7.974761 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765425 8.823587 4.628496 10.997371 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792451 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630088 7.918541 0.000000 26 C 8.851381 3.032192 11.106276 1.402987 9.050907 27 C 7.930085 3.775239 9.758722 1.402679 7.698239 28 C 9.879655 4.415258 12.209359 2.425239 9.864269 29 C 9.060534 4.958138 10.992457 2.425382 8.634685 30 C 9.979899 5.222074 12.164124 2.803842 9.679815 31 C 11.201511 6.627848 13.434239 4.233171 10.750006 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820984 6.133926 4.623979 3.869279 34 H 2.649134 4.593442 5.115244 6.025269 4.136432 35 H 6.397499 4.862027 5.743175 4.889226 6.516802 36 H 6.149960 5.780855 4.329907 6.392616 6.577043 37 H 7.006402 4.633980 5.940664 5.357950 7.590262 38 H 3.680800 5.665397 5.137791 5.606100 3.147280 39 H 4.697101 7.280222 3.374801 7.422252 4.300537 40 H 5.026394 8.506838 2.162106 9.978846 6.313532 41 H 5.784525 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936453 5.155694 8.182323 3.147903 43 H 7.607423 1.080565 9.819371 2.949652 8.467678 44 H 3.133651 8.481640 6.222727 8.482691 1.081334 45 H 9.022642 2.737010 11.352028 2.164310 9.449681 46 H 7.309970 4.035905 8.850441 2.145746 6.970430 47 H 10.742402 5.077365 13.201399 3.408886 10.787361 48 H 9.372496 5.899547 11.143882 3.409092 8.716709 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716617 4.913653 6.811574 6.150907 7.004309 34 H 7.061213 6.471594 8.276095 7.777672 8.598579 35 H 6.222055 4.681327 7.161936 5.866663 7.015297 36 H 7.683687 6.360629 8.741675 7.599558 8.710865 37 H 6.510955 5.556104 7.609414 6.806613 7.744246 38 H 6.936642 5.244649 7.785592 6.317973 7.521587 39 H 8.811551 7.019145 9.696232 8.094240 9.382619 40 H 11.148402 10.234066 12.384022 11.564577 12.581120 41 H 11.224396 9.493884 12.157798 10.573600 11.867260 42 H 9.172655 8.482704 10.282015 9.669654 10.513950 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613599 8.111361 10.314277 8.924580 10.002778 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474123 39 H 10.530981 4.299394 4.528266 4.585514 3.528661 40 H 13.938370 4.494637 6.149186 4.652193 6.463428 41 H 13.012009 5.787591 6.604601 6.125179 5.557261 42 H 11.782196 4.908986 3.592256 2.550534 6.832419 43 H 6.639451 5.148674 4.663679 5.376072 5.918427 44 H 10.974779 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843816 5.922728 7.083096 6.687648 46 H 4.600573 5.566147 4.424488 5.963713 3.823696 47 H 2.673619 8.956552 7.701470 9.117132 8.181566 48 H 2.675608 8.044564 6.640970 8.301179 6.083935 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685590 2.431614 0.000000 40 H 4.968739 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788153 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660053 43 H 6.816811 5.595017 6.660496 8.341607 9.345371 44 H 7.260883 8.336727 3.672705 4.689562 7.132964 45 H 7.995278 6.722474 7.465086 9.317528 11.187421 46 H 5.528217 4.943665 4.332799 5.999794 9.475940 47 H 9.728073 8.523243 8.816522 10.754361 13.287979 48 H 7.844798 7.220405 6.403093 8.068149 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831086 4.164493 9.289955 0.000000 45 H 11.663237 9.220864 2.266870 10.095217 0.000000 46 H 8.473803 7.927319 4.788890 7.359034 4.295808 47 H 13.209493 11.097352 4.713985 11.244238 2.455381 48 H 10.516989 10.071902 6.344091 8.886243 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706761156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3517 3282. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000278 -0.000001343 -0.000000912 2 9 0.000000177 -0.000001114 -0.000000257 3 9 -0.000000037 0.000000421 -0.000000046 4 8 -0.000000092 0.000000633 0.000000258 5 7 0.000000011 -0.000000487 0.000001236 6 7 0.000000093 -0.000000055 -0.000000604 7 7 -0.000000177 0.000000144 0.000001670 8 7 -0.000000119 -0.000000525 0.000002272 9 7 -0.000000157 0.000001284 -0.000000038 10 6 -0.000000001 0.000000007 0.000000019 11 6 0.000000084 -0.000000185 -0.000000738 12 6 0.000000036 -0.000000620 0.000000592 13 6 -0.000000006 0.000000088 0.000000064 14 6 0.000000037 0.000000455 -0.000001232 15 6 0.000000075 -0.000000466 -0.000000734 16 6 0.000000063 -0.000000440 -0.000000184 17 6 -0.000000125 0.000000774 0.000000133 18 6 0.000000187 -0.000000449 -0.000000605 19 6 0.000000049 -0.000000359 -0.000000188 20 6 -0.000000127 0.000000891 0.000000126 21 6 -0.000000065 -0.000000863 0.000001698 22 6 0.000000211 -0.000001159 -0.000000884 23 6 -0.000000056 0.000000307 0.000000017 24 6 0.000000017 -0.000000097 -0.000000553 25 6 -0.000000210 0.000000040 0.000002248 26 6 0.000000076 -0.000000447 -0.000000647 27 6 -0.000000046 0.000000616 -0.000000263 28 6 0.000000066 -0.000000097 -0.000000496 29 6 -0.000000171 0.000000972 -0.000000174 30 6 -0.000000074 0.000000615 -0.000000261 31 6 -0.000000070 0.000001001 -0.000000162 32 1 0.000000163 -0.000000626 -0.000000915 33 1 0.000000027 -0.000000642 0.000000617 34 1 0.000000110 -0.000001121 0.000000405 35 1 -0.000000018 0.000000894 -0.000001078 36 1 0.000000022 0.000000635 -0.000001264 37 1 0.000000122 0.000000292 -0.000001790 38 1 -0.000000163 0.000000650 0.000000771 39 1 -0.000000182 0.000001214 0.000000263 40 1 0.000000139 -0.000000802 -0.000000288 41 1 -0.000000206 0.000001413 0.000000237 42 1 0.000000047 -0.000001399 0.000001544 43 1 0.000000280 -0.000001580 -0.000000904 44 1 -0.000000298 0.000000466 0.000002659 45 1 0.000000209 -0.000000990 -0.000000816 46 1 -0.000000090 0.000000889 -0.000000217 47 1 0.000000108 -0.000000364 -0.000000586 48 1 -0.000000199 0.000001529 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000721 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 0.000000011 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 62 DE= -7.23D-11 DEPred=-1.33D-11 R= 5.46D+00 Trust test= 5.46D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00111 0.00272 0.00285 0.00361 0.00520 Eigenvalues --- 0.00593 0.00972 0.01297 0.01407 0.01487 Eigenvalues --- 0.01798 0.01899 0.01970 0.02050 0.02063 Eigenvalues --- 0.02126 0.02131 0.02153 0.02163 0.02174 Eigenvalues --- 0.02182 0.02196 0.02202 0.02221 0.02233 Eigenvalues --- 0.02245 0.02262 0.02269 0.02283 0.02325 Eigenvalues --- 0.02473 0.02509 0.02589 0.02892 0.03897 Eigenvalues --- 0.04850 0.04900 0.05524 0.05609 0.05677 Eigenvalues --- 0.05700 0.05854 0.06194 0.06539 0.06706 Eigenvalues --- 0.06959 0.08201 0.08354 0.09338 0.12460 Eigenvalues --- 0.14603 0.15032 0.15410 0.15973 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16047 0.16093 0.16217 0.16875 0.17705 Eigenvalues --- 0.17794 0.18790 0.20221 0.22029 0.22150 Eigenvalues --- 0.22721 0.22810 0.23271 0.23982 0.24093 Eigenvalues --- 0.24286 0.24634 0.24797 0.24950 0.25042 Eigenvalues --- 0.25084 0.25764 0.25831 0.26383 0.27158 Eigenvalues --- 0.27387 0.28421 0.29387 0.30519 0.30855 Eigenvalues --- 0.32420 0.33087 0.33638 0.34444 0.34494 Eigenvalues --- 0.34525 0.34573 0.34814 0.34948 0.35189 Eigenvalues --- 0.35396 0.35420 0.35471 0.35489 0.35531 Eigenvalues --- 0.35582 0.35635 0.35722 0.36028 0.36044 Eigenvalues --- 0.36258 0.41359 0.41784 0.42399 0.42853 Eigenvalues --- 0.43206 0.44628 0.44913 0.45563 0.46241 Eigenvalues --- 0.46629 0.47078 0.47502 0.47552 0.47712 Eigenvalues --- 0.48376 0.48688 0.49538 0.50467 0.52253 Eigenvalues --- 0.53142 0.54208 0.55537 0.56623 0.61088 Eigenvalues --- 0.63362 0.67597 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.11961213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10907157D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 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D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13463 D87 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04037 0.00000 0.00000 0.00001 0.00001 -3.04036 D90 0.10197 0.00000 0.00000 0.00001 0.00001 0.10198 D91 0.10662 0.00000 0.00000 0.00001 0.00001 0.10663 D92 -3.03423 0.00000 0.00000 0.00001 0.00001 -3.03422 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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=-4.183752D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730742 2.573141 2 9 0 -3.567917 -1.090225 1.752935 3 9 0 -7.014347 -1.105433 -1.411755 4 8 0 -0.869917 0.259111 -1.274027 5 7 0 -2.106305 2.040719 0.703471 6 7 0 1.543501 -1.027870 0.242238 7 7 0 -1.797456 2.734071 -0.414099 8 7 0 -3.462432 3.760858 0.708575 9 7 0 8.630852 0.988212 -1.660695 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574979 0.260697 12 6 0 -1.417049 0.802586 1.005372 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529811 -0.933105 15 6 0 0.472515 -1.397056 0.874963 16 6 0 -3.968321 -0.881652 0.476793 17 6 0 -3.517373 -0.273640 -1.770357 18 6 0 2.644712 -0.978638 1.067320 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851174 -0.484641 -2.105996 21 6 0 -3.101089 2.664948 1.355252 22 6 0 2.396622 -1.327553 2.372473 23 6 0 -5.725534 -0.896834 -1.112144 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640838 3.753587 -0.366406 26 6 0 5.121921 -0.609038 1.254136 27 6 0 3.997741 -0.117043 -0.824950 28 6 0 6.328526 -0.209986 0.703436 29 6 0 5.199906 0.283696 -1.386331 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652840 -1.196236 32 1 0 -1.537151 -2.017060 1.025097 33 1 0 -0.355838 1.022713 1.147670 34 1 0 -1.831618 0.413295 1.935265 35 1 0 -0.144041 -2.117025 -1.697057 36 1 0 -1.793261 -2.690977 -1.369750 37 1 0 -0.407323 -3.496457 -0.612072 38 1 0 -1.048424 1.217785 -1.335578 39 1 0 -2.809544 0.040304 -2.529203 40 1 0 -5.992640 -1.428033 0.966602 41 1 0 -5.212716 -0.335092 -3.117053 42 1 0 -3.517946 2.295165 2.281798 43 1 0 3.079462 -1.364553 3.209123 44 1 0 -2.653853 4.514877 -1.134227 45 1 0 5.107775 -0.963905 2.279535 46 1 0 3.082820 -0.086408 -1.406047 47 1 0 7.238787 -0.247519 1.292380 48 1 0 5.236057 0.631780 -2.413263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083348 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790622 7 N 5.942569 4.738757 6.553859 2.779430 1.350959 8 N 7.164030 4.963348 6.386915 4.786865 2.190430 9 N 9.355743 12.836773 15.786626 9.536546 11.044619 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680110 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965355 3.804918 6.098006 4.204675 1.343158 22 C 1.713465 6.001324 10.145740 5.146333 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627494 11.131508 5.191806 6.585958 25 C 7.083211 5.367829 6.620453 4.021355 2.089085 26 C 4.708440 8.717433 12.435529 6.561053 7.718271 27 C 4.974109 8.051817 11.071916 4.902780 6.652172 28 C 6.082934 9.990789 13.539132 7.479839 8.729951 29 C 6.292519 9.413680 12.293018 6.070911 7.799688 30 C 6.769715 10.309804 13.480321 7.274465 8.771645 31 C 8.195133 11.699472 14.739939 8.498160 10.005599 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289652 3.892082 7.444152 2.590749 2.073110 34 H 3.410940 2.304030 6.353719 3.353833 2.059437 35 H 4.378512 4.967865 6.950238 2.520292 5.186506 36 H 4.785720 3.932299 5.456689 3.092693 5.175442 37 H 3.819359 4.623047 7.071722 3.841416 5.939488 38 H 5.213688 4.605830 6.402764 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869574 3.426815 6.118106 4.878675 2.132741 43 H 2.448619 6.810535 11.104261 6.191325 6.690766 44 H 8.018334 6.370901 7.118905 4.616656 3.130240 45 H 4.440944 8.692578 12.672470 7.060905 7.972121 46 H 4.900066 7.430957 10.148458 3.970004 5.991807 47 H 6.784564 10.849292 14.532728 8.520223 9.639170 48 H 7.115453 9.891030 12.413433 6.222512 8.099965 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646673 12.631252 0.000000 10 C 3.225518 2.977055 4.497121 10.368718 0.000000 11 C 2.494565 4.454916 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397245 1.547147 13 C 4.669054 3.428182 4.405816 11.816216 1.535060 14 C 3.024785 5.381842 7.023774 10.095918 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675740 12.915278 2.578405 17 C 5.498349 3.720736 4.735536 12.214077 2.547520 18 C 1.376898 5.975924 7.738780 6.866181 4.436944 19 C 6.849912 5.235666 5.228204 14.214389 3.868260 20 C 6.833825 4.748455 5.279648 13.569548 3.843523 21 C 6.037211 2.198828 1.322792 12.228894 3.601930 22 C 2.314201 6.469317 7.936561 7.777842 4.815228 23 C 7.395295 5.394492 5.489148 14.490001 4.333707 24 C 2.452437 6.680761 8.575520 5.396151 5.542291 25 C 6.382904 1.324001 1.353016 11.677906 4.126074 26 C 3.742252 7.863661 9.648043 4.833224 6.833452 27 C 2.826975 6.471627 8.546578 4.835885 5.595182 28 C 4.876279 8.714811 10.565533 3.510769 7.929400 29 C 4.212094 7.477476 9.566368 3.513262 6.886445 30 C 5.070274 8.547299 10.533279 2.592311 7.958393 31 C 6.465507 9.675143 11.665373 1.162981 9.275064 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938058 2.728760 4.164273 9.415344 2.158745 34 H 4.041624 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283265 7.165772 9.308199 2.826725 36 H 4.061824 5.508579 6.980813 11.058174 2.766534 37 H 3.260289 6.386795 7.984136 10.143987 3.501833 38 H 3.774989 1.925953 4.058721 9.687455 1.934130 39 H 5.269809 3.571326 4.975138 11.512407 2.705360 40 H 7.581442 6.068692 5.778679 15.052823 4.731482 41 H 7.577021 5.328201 5.871604 13.982721 4.713250 42 H 6.389101 3.228093 2.150899 12.839185 4.010021 43 H 3.357817 7.328764 8.678649 7.750392 5.835052 44 H 7.087628 2.103157 2.149015 11.834658 4.960985 45 H 4.105938 8.283291 9.911597 5.634558 7.129695 46 H 2.443910 5.723299 7.881206 5.656883 4.807872 47 H 5.843632 9.667246 11.442203 3.490778 8.910948 48 H 4.841600 7.608323 9.757085 3.495431 7.210159 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550335 7.042414 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694229 8.339661 6.602517 4.730932 27 C 5.215051 5.789279 7.050691 5.375178 4.117688 28 C 7.360033 7.817314 9.441145 7.677027 5.977576 29 C 6.577042 7.055040 8.319613 6.646161 5.503326 30 C 7.541239 7.980813 9.438547 7.701966 6.306681 31 C 8.915675 9.301364 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927143 6.401561 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358108 6.878759 8.610594 6.908364 4.862723 46 H 4.558425 5.182092 6.200680 4.615563 3.706008 47 H 8.301079 8.724025 10.427187 8.651737 6.875908 48 H 7.039290 7.481983 8.566459 6.976545 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310223 6.809761 4.518633 4.996294 22 C 6.656195 7.297198 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168527 25 C 4.894755 4.354072 7.237856 5.569223 5.086682 26 C 9.127490 9.159555 2.511587 10.493206 10.524666 27 C 8.107854 7.575965 2.480669 9.411102 8.948715 28 C 10.321218 10.152114 3.780704 11.679794 11.530569 29 C 9.427918 8.743514 3.760705 10.714185 10.106061 30 C 10.462557 9.972274 4.273897 11.786861 11.347207 31 C 11.807377 11.189346 5.703207 13.117345 12.554712 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172085 5.124041 35 H 4.569122 3.844841 4.088379 5.589676 4.998900 36 H 3.378501 2.996092 5.344812 4.159299 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917035 4.923154 5.084977 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797782 7.083155 4.371905 5.362608 43 H 7.574302 8.336878 2.219292 8.914750 9.587477 44 H 5.783228 4.907160 7.943570 6.353985 5.546867 45 H 9.253765 9.553600 2.745244 10.621343 10.892348 46 H 7.341395 6.612890 2.665625 8.600288 7.974758 47 H 11.254625 11.183739 4.657329 12.621735 12.560747 48 H 9.765422 8.823585 4.628496 10.997368 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792452 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630088 7.918543 0.000000 26 C 8.851390 3.032193 11.106277 1.402987 9.050916 27 C 7.930078 3.775239 9.758721 1.402678 7.698231 28 C 9.879663 4.415258 12.209359 2.425239 9.864277 29 C 9.060528 4.958138 10.992455 2.425382 8.634678 30 C 9.979900 5.222073 12.164123 2.803842 9.679816 31 C 11.201512 6.627848 13.434239 4.233171 10.750006 32 H 4.947333 4.214904 4.833762 5.688160 6.037778 33 H 3.205687 3.820985 6.133927 4.623980 3.869279 34 H 2.649134 4.593443 5.115244 6.025269 4.136432 35 H 6.397498 4.862027 5.743174 4.889226 6.516801 36 H 6.149959 5.780855 4.329906 6.392616 6.577043 37 H 7.006401 4.633979 5.940664 5.357949 7.590262 38 H 3.680799 5.665397 5.137791 5.606100 3.147279 39 H 4.697100 7.280222 3.374801 7.422251 4.300537 40 H 5.026392 8.506838 2.162106 9.978846 6.313531 41 H 5.784524 9.435142 2.144341 9.843348 5.558589 42 H 1.081201 6.936456 5.155691 8.182325 3.147903 43 H 7.607425 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222727 8.482692 1.081334 45 H 9.022657 2.737011 11.352030 2.164309 9.449695 46 H 7.309956 4.035904 8.850439 2.145746 6.970414 47 H 10.742414 5.077365 13.201401 3.408886 10.787373 48 H 9.372485 5.899546 11.143880 3.409092 8.716695 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716624 4.913646 6.811579 6.150902 7.004309 34 H 7.061218 6.471589 8.276100 7.777668 8.598580 35 H 6.222051 4.681331 7.161933 5.866667 7.015297 36 H 7.683684 6.360633 8.741673 7.599561 8.710865 37 H 6.510949 5.556109 7.609409 6.806618 7.744245 38 H 6.936646 5.244643 7.785595 6.317968 7.521587 39 H 8.811552 7.019143 9.696233 8.094238 9.382618 40 H 11.148404 10.234064 12.384023 11.564575 12.581120 41 H 11.224396 9.493882 12.157798 10.573599 11.867259 42 H 9.172665 8.482698 10.282024 9.669649 10.513951 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613608 8.111353 10.314285 8.924572 10.002778 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474123 39 H 10.530981 4.299394 4.528266 4.585514 3.528660 40 H 13.938370 4.494637 6.149186 4.652194 6.463427 41 H 13.012008 5.787590 6.604601 6.125179 5.557260 42 H 11.782198 4.908985 3.592257 2.550534 6.832418 43 H 6.639450 5.148674 4.663680 5.376073 5.918427 44 H 10.974779 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843815 5.922739 7.083105 6.687641 46 H 4.600573 5.566149 4.424476 5.963704 3.823705 47 H 2.673619 8.956552 7.701478 9.117139 8.181562 48 H 2.675608 8.044565 6.640961 8.301172 6.083941 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502344 4.298725 42 H 6.416382 7.182851 4.510509 5.360220 4.660050 43 H 6.816810 5.595016 6.660496 8.341607 9.345371 44 H 7.260883 8.336727 3.672705 4.689563 7.132963 45 H 7.995271 6.722464 7.465092 9.317529 11.187423 46 H 5.528224 4.943675 4.332788 5.999791 9.475938 47 H 9.728069 8.523235 8.816527 10.754363 13.287981 48 H 7.844804 7.220413 6.403085 8.068146 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480482 7.601267 0.000000 44 H 5.831087 4.164493 9.289956 0.000000 45 H 11.663237 9.220879 2.266872 10.095232 0.000000 46 H 8.473800 7.927307 4.788889 7.359016 4.295808 47 H 13.209493 11.097364 4.713985 11.244251 2.455381 48 H 10.516987 10.071892 6.344090 8.886228 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707080905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3042 279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 2 cycles NFock= 2 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 0.000000315 -0.000001358 -0.000000969 2 9 0.000000168 -0.000001114 -0.000000277 3 9 -0.000000087 0.000000415 -0.000000059 4 8 -0.000000109 0.000000684 0.000000251 5 7 0.000000036 -0.000000367 0.000001057 6 7 0.000000198 -0.000000008 -0.000000665 7 7 -0.000000319 0.000000078 0.000001852 8 7 -0.000000261 -0.000000347 0.000002280 9 7 -0.000000066 0.000001316 -0.000000081 10 6 -0.000000034 0.000000019 0.000000054 11 6 0.000000039 -0.000000149 -0.000000763 12 6 0.000000004 -0.000000531 0.000000606 13 6 -0.000000072 0.000000058 0.000000010 14 6 0.000000038 0.000000429 -0.000001251 15 6 -0.000000033 -0.000000522 -0.000000606 16 6 0.000000093 -0.000000427 -0.000000226 17 6 -0.000000045 0.000000777 0.000000230 18 6 0.000000242 -0.000000479 -0.000000499 19 6 0.000000087 -0.000000360 -0.000000150 20 6 -0.000000135 0.000000898 0.000000101 21 6 0.000000112 -0.000001123 0.000001761 22 6 0.000000196 -0.000001134 -0.000000922 23 6 -0.000000029 0.000000310 0.000000030 24 6 -0.000000008 -0.000000086 -0.000000611 25 6 -0.000000015 -0.000000063 0.000002136 26 6 0.000000090 -0.000000420 -0.000000658 27 6 0.000000021 0.000000610 -0.000000275 28 6 0.000000085 -0.000000025 -0.000000632 29 6 -0.000000035 0.000000940 -0.000000081 30 6 0.000000047 0.000000670 -0.000000360 31 6 -0.000000484 0.000000861 0.000000033 32 1 0.000000191 -0.000000627 -0.000000915 33 1 -0.000000000 -0.000000656 0.000000623 34 1 0.000000121 -0.000001129 0.000000393 35 1 -0.000000017 0.000000897 -0.000001077 36 1 0.000000035 0.000000642 -0.000001256 37 1 0.000000121 0.000000290 -0.000001789 38 1 -0.000000139 0.000000611 0.000000763 39 1 -0.000000196 0.000001207 0.000000270 40 1 0.000000133 -0.000000805 -0.000000289 41 1 -0.000000215 0.000001416 0.000000225 42 1 0.000000008 -0.000001376 0.000001577 43 1 0.000000258 -0.000001574 -0.000000934 44 1 -0.000000323 0.000000508 0.000002650 45 1 0.000000208 -0.000000968 -0.000000802 46 1 -0.000000074 0.000000870 -0.000000221 47 1 0.000000063 -0.000000349 -0.000000580 48 1 -0.000000215 0.000001491 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000046 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 63 Trust test= 0.00D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00106 0.00235 0.00298 0.00354 0.00526 Eigenvalues --- 0.00613 0.00975 0.01296 0.01413 0.01488 Eigenvalues --- 0.01798 0.01906 0.01977 0.02051 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02165 0.02174 Eigenvalues --- 0.02184 0.02197 0.02202 0.02225 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02285 0.02332 Eigenvalues --- 0.02472 0.02508 0.02587 0.02894 0.03902 Eigenvalues --- 0.04844 0.04916 0.05524 0.05610 0.05679 Eigenvalues --- 0.05697 0.05848 0.06200 0.06545 0.06719 Eigenvalues --- 0.06951 0.08211 0.08360 0.09343 0.12504 Eigenvalues --- 0.14698 0.15101 0.15400 0.15975 0.16001 Eigenvalues --- 0.16002 0.16002 0.16006 0.16007 0.16019 Eigenvalues --- 0.16049 0.16092 0.16219 0.16886 0.17624 Eigenvalues --- 0.17809 0.18788 0.20051 0.22018 0.22123 Eigenvalues --- 0.22713 0.22786 0.23300 0.24014 0.24091 Eigenvalues --- 0.24303 0.24633 0.24781 0.24949 0.25031 Eigenvalues --- 0.25097 0.25766 0.25836 0.26419 0.27156 Eigenvalues --- 0.27380 0.28449 0.29380 0.30512 0.30877 Eigenvalues --- 0.32419 0.33051 0.33629 0.34444 0.34499 Eigenvalues --- 0.34517 0.34589 0.34812 0.34960 0.35200 Eigenvalues --- 0.35393 0.35420 0.35473 0.35489 0.35537 Eigenvalues --- 0.35583 0.35636 0.35697 0.36016 0.36052 Eigenvalues --- 0.36242 0.41311 0.41750 0.42369 0.42852 Eigenvalues --- 0.43222 0.44667 0.44990 0.45567 0.46186 Eigenvalues --- 0.46637 0.47092 0.47531 0.47544 0.47745 Eigenvalues --- 0.48386 0.48696 0.49353 0.50442 0.52135 Eigenvalues --- 0.53128 0.54196 0.55657 0.56650 0.61102 Eigenvalues --- 0.63430 0.67621 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.87898899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05649672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 0.00000 0.00000 0.00001 0.00001 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00001 0.00001 3.13256 D5 -2.79056 0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00001 -0.00001 -0.71128 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41280 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 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0.00001 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.931680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730736 2.573129 2 9 0 -3.567917 -1.090247 1.752921 3 9 0 -7.014342 -1.105427 -1.411772 4 8 0 -0.869917 0.259142 -1.274017 5 7 0 -2.106318 2.040714 0.703506 6 7 0 1.543506 -1.027868 0.242227 7 7 0 -1.797477 2.734083 -0.414056 8 7 0 -3.462460 3.760841 0.708636 9 7 0 8.630872 0.988154 -1.660711 10 6 0 -1.555184 -0.221007 -0.146503 11 6 0 -0.890256 -1.574972 0.260679 12 6 0 -1.417055 0.802581 1.005388 13 6 0 -3.035682 -0.462134 -0.472679 14 6 0 -0.804271 -2.529787 -0.933136 15 6 0 0.472518 -1.397053 0.874948 16 6 0 -3.968319 -0.881658 0.476781 17 6 0 -3.517371 -0.273615 -1.770359 18 6 0 2.644714 -0.978632 1.067313 19 6 0 -5.305809 -1.104441 0.193765 20 6 0 -4.851171 -0.484617 -2.106003 21 6 0 -3.101107 2.664925 1.355297 22 6 0 2.396619 -1.327545 2.372466 23 6 0 -5.725531 -0.896827 -1.112157 24 6 0 3.938131 -0.566814 0.502321 25 6 0 -2.640868 3.753590 -0.366347 26 6 0 5.121903 -0.608916 1.254174 27 6 0 3.997772 -0.117175 -0.824998 28 6 0 6.328512 -0.209879 0.703470 29 6 0 5.199941 0.283548 -1.386383 30 6 0 6.375443 0.240818 -0.624078 31 6 0 7.618777 0.652795 -1.196249 32 1 0 -1.537147 -2.017065 1.025073 33 1 0 -0.355844 1.022711 1.147687 34 1 0 -1.831619 0.413275 1.935277 35 1 0 -0.144037 -2.116987 -1.697083 36 1 0 -1.793253 -2.690953 -1.369782 37 1 0 -0.407310 -3.496435 -0.612116 38 1 0 -1.048433 1.217814 -1.335558 39 1 0 -2.809544 0.040343 -2.529201 40 1 0 -5.992638 -1.428054 0.966581 41 1 0 -5.212712 -0.335055 -3.117058 42 1 0 -3.517957 2.295127 2.281839 43 1 0 3.079455 -1.364554 3.209117 44 1 0 -2.653891 4.514891 -1.134159 45 1 0 5.107739 -0.963668 2.279612 46 1 0 3.082868 -0.086630 -1.406126 47 1 0 7.238755 -0.247315 1.292449 48 1 0 5.236112 0.631529 -2.413349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435134 0.000000 3 F 8.743741 4.679035 0.000000 4 O 4.622006 4.273454 6.295632 0.000000 5 N 5.083327 3.611157 6.201718 2.934841 0.000000 6 N 2.562673 5.330359 8.716564 3.127300 4.790636 7 N 5.942553 4.738749 6.553850 2.779431 1.350958 8 N 7.164008 4.963336 6.386905 4.786866 2.190430 9 N 9.355745 12.836786 15.786632 9.536560 11.044666 10 C 3.867708 2.900773 5.673228 1.404073 2.478235 11 C 2.835580 3.103484 6.365689 2.391585 3.840324 12 C 3.680091 2.961049 6.388488 2.406320 1.448858 13 C 5.016748 2.372994 4.138292 2.419280 2.917427 14 C 3.915055 4.113990 6.389278 2.810450 5.026271 15 C 1.751724 4.146092 7.833722 3.027072 4.300933 16 C 5.226462 1.353649 3.590956 3.737220 3.472566 17 C 6.256457 3.617036 3.612382 2.745760 3.669768 18 C 2.539318 6.251344 9.972929 4.400744 5.641021 19 C 6.530433 2.334832 2.344533 4.867328 4.515372 20 C 7.399075 4.111548 2.355137 4.134702 4.669567 21 C 5.965332 3.804909 6.098003 4.204676 1.343159 22 C 1.713465 6.001319 10.145737 5.146326 5.865751 23 C 7.491582 3.591850 1.339521 4.993941 5.002448 24 C 3.981114 7.627498 11.131510 5.191811 6.585973 25 C 7.083193 5.367819 6.620441 4.021356 2.089085 26 C 4.708441 8.717419 12.435524 6.561036 7.718223 27 C 4.974111 8.051844 11.071929 4.902819 6.652273 28 C 6.082935 9.990780 13.539129 7.479827 8.729921 29 C 6.292522 9.413706 12.293031 6.070947 7.799788 30 C 6.769717 10.309814 13.480326 7.274476 8.771681 31 C 8.195135 11.699483 14.739944 8.498173 10.005642 32 H 2.771165 2.347932 6.063742 3.303351 4.110102 33 H 3.289634 3.892083 7.444152 2.590745 2.073110 34 H 3.410918 2.304031 6.353724 3.353833 2.059436 35 H 4.378521 4.967864 6.950233 2.520292 5.186507 36 H 4.785726 3.932298 5.456686 3.092697 5.175443 37 H 3.819373 4.623049 7.071722 3.841416 5.939488 38 H 5.213679 4.605828 6.402759 0.977092 2.440096 39 H 6.464820 4.493321 4.499085 2.320670 3.866059 40 H 6.931581 2.571326 2.608550 5.840306 5.215845 41 H 8.354725 5.195418 2.597564 4.754970 5.467237 42 H 5.869547 3.426806 6.118107 4.878675 2.132741 43 H 2.448617 6.810529 11.104256 6.191318 6.690753 44 H 8.018318 6.370890 7.118888 4.616657 3.130239 45 H 4.440946 8.692550 12.672460 7.060872 7.972016 46 H 4.900068 7.431000 10.148479 3.970078 5.991978 47 H 6.784564 10.849273 14.532720 8.520200 9.639104 48 H 7.115456 9.891068 12.413452 6.222567 8.100115 6 7 8 9 10 6 N 0.000000 7 N 5.073968 0.000000 8 N 6.943268 2.255402 0.000000 9 N 7.610274 10.646731 12.631321 0.000000 10 C 3.225525 2.977054 4.497119 10.368733 0.000000 11 C 2.494566 4.454916 5.940354 10.045557 1.562417 12 C 3.563409 2.426982 3.608746 10.397276 1.547147 13 C 4.669059 3.428176 4.405810 11.816227 1.535060 14 C 3.024780 5.381842 7.023772 10.095900 2.552082 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518751 4.310421 4.675730 12.915289 2.578404 17 C 5.498352 3.720731 4.735532 12.214085 2.547520 18 C 1.376899 5.975933 7.738788 6.866181 4.436945 19 C 6.849915 5.235657 5.228193 14.214398 3.868259 20 C 6.833828 4.748448 5.279642 13.569555 3.843523 21 C 6.037224 2.198828 1.322792 12.228949 3.601928 22 C 2.314200 6.469309 7.936548 7.777846 4.815222 23 C 7.395298 5.394484 5.489139 14.490009 4.333707 24 C 2.452437 6.680783 8.575541 5.396151 5.542297 25 C 6.382922 1.324001 1.353017 11.677976 4.126072 26 C 3.742257 7.863616 9.647989 4.833223 6.833437 27 C 2.826969 6.471743 8.546701 4.835884 5.595217 28 C 4.876283 8.714784 10.565499 3.510769 7.929390 29 C 4.212090 7.477593 9.566497 3.513262 6.886478 30 C 5.070273 8.547345 10.533330 2.592311 7.958405 31 C 6.465505 9.675196 11.665434 1.162981 9.275077 32 H 3.328931 4.971144 6.098456 10.937704 2.144467 33 H 2.938072 2.728761 4.164275 9.415378 2.158744 34 H 4.041631 3.302526 3.920522 11.078146 2.193749 35 H 2.791936 5.283266 7.165771 9.308182 2.826725 36 H 4.061821 5.508579 6.980811 11.058157 2.766536 37 H 3.260277 6.386795 7.984134 10.143954 3.501834 38 H 3.775003 1.925955 4.058724 9.687487 1.934129 39 H 5.269813 3.571324 4.975137 11.512416 2.705360 40 H 7.581444 6.068683 5.778665 15.052832 4.731481 41 H 7.577023 5.328195 5.871600 13.982727 4.713250 42 H 6.389110 3.228093 2.150899 12.839234 4.010019 43 H 3.357817 7.328756 8.678637 7.750399 5.835046 44 H 7.087648 2.103157 2.149015 11.834737 4.960983 45 H 4.105949 8.283189 9.911471 5.634556 7.129664 46 H 2.443898 5.723495 7.881406 5.656882 4.807934 47 H 5.843637 9.667181 11.442122 3.490778 8.910927 48 H 4.841593 7.608500 9.757281 3.495431 7.210208 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872678 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566565 3.643391 1.396974 3.626591 4.917212 18 C 3.674546 4.435597 5.908066 4.278244 2.220477 19 C 4.441058 4.406572 2.451568 4.854416 5.825693 20 C 4.741193 4.809448 2.442182 4.683560 6.169301 21 C 4.905383 2.535112 3.622745 6.123513 5.431500 22 C 3.914640 4.577165 6.193034 4.755847 2.439171 23 C 5.071928 5.092637 2.798782 5.188198 6.527988 24 C 4.938430 5.550345 7.042418 5.329557 3.583102 25 C 5.643703 3.476756 4.235507 6.570781 6.145169 26 C 6.169793 6.694191 8.339650 6.602546 4.730936 27 C 5.215044 5.789354 7.050717 5.375129 4.117684 28 C 7.360037 7.817290 9.441138 7.677047 5.977579 29 C 6.577036 7.055111 8.319638 6.646115 5.503323 30 C 7.541238 7.980837 9.438556 7.701952 6.306681 31 C 8.915673 9.301392 10.737044 9.008096 7.717561 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141394 2.572125 34 H 2.764700 1.090007 2.830965 4.236135 3.116188 35 H 2.164129 4.177057 3.549551 1.090838 2.741129 36 H 2.172377 4.241196 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718983 38 H 3.220660 2.405895 2.741522 3.777045 3.746620 39 H 3.751845 3.874707 2.129061 3.629615 4.942294 40 H 5.153075 5.090501 3.427544 5.633993 6.465879 41 H 5.624067 5.718024 3.427586 5.387088 7.027503 42 H 5.095838 2.875902 3.927143 6.401558 5.615641 43 H 4.949360 5.456326 7.194782 5.796495 3.499360 44 H 6.491719 4.459671 5.035285 7.286219 6.982981 45 H 6.358122 6.878678 8.610572 6.908425 4.862733 46 H 4.558412 5.182220 6.200724 4.615473 3.706001 47 H 8.301086 8.723974 10.427170 8.651773 6.875912 48 H 7.039279 7.482088 8.566497 6.976473 6.133504 16 17 18 19 20 16 C 0.000000 17 C 2.371225 0.000000 18 C 6.640056 6.820611 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755277 4.310223 6.809765 4.518628 4.996293 22 C 6.656190 7.297194 1.373577 8.007741 8.561405 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799715 1.470285 9.264701 9.168530 25 C 4.894744 4.354066 7.237865 5.569211 5.086673 26 C 9.127479 9.159546 2.511588 10.493198 10.524659 27 C 8.107878 7.575986 2.480669 9.411121 8.948731 28 C 10.321211 10.152108 3.780705 11.679789 11.530565 29 C 9.427941 8.743534 3.760706 10.714204 10.106076 30 C 10.462565 9.972281 4.273898 11.786868 11.347212 31 C 11.807386 11.189353 5.703207 13.117353 12.554719 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607656 5.471462 5.750348 34 H 2.893017 4.128597 4.767423 4.172089 5.124046 35 H 4.569120 3.844837 4.088383 5.589673 4.998896 36 H 3.378499 2.996092 5.344813 4.159297 3.841979 37 H 4.550115 4.626076 4.298217 5.510570 5.572311 38 H 4.027169 2.917030 4.923160 5.084973 4.237059 39 H 3.350937 1.084173 6.612273 3.867352 2.150098 40 H 2.153211 3.866589 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681443 4.797785 7.083155 4.371902 5.362610 43 H 7.574297 8.336873 2.219292 8.914745 9.587472 44 H 5.783216 4.907151 7.943582 6.353970 5.546855 45 H 9.253743 9.553584 2.745247 10.621326 10.892336 46 H 7.341434 6.612926 2.665624 8.600320 7.974785 47 H 11.254609 11.183726 4.657330 12.621722 12.560736 48 H 9.765456 8.823615 4.628495 10.997397 10.153498 21 22 23 24 25 21 C 0.000000 22 C 6.870184 0.000000 23 C 5.065769 8.848583 0.000000 24 C 7.792469 2.540160 9.803153 0.000000 25 C 2.088318 7.661286 5.630077 7.918567 0.000000 26 C 8.851337 3.032191 11.106271 1.402987 9.050866 27 C 7.930186 3.775243 9.758737 1.402678 7.698359 28 C 9.879629 4.415258 12.209355 2.425239 9.864247 29 C 9.060638 4.958142 10.992471 2.425383 8.634810 30 C 9.979941 5.222076 12.164129 2.803843 9.679869 31 C 11.201561 6.627851 13.434246 4.233171 10.750069 32 H 4.947328 4.214904 4.833761 5.688160 6.037774 33 H 3.205688 3.820973 6.133927 4.623993 3.869281 34 H 2.649133 4.593428 5.115249 6.025276 4.136431 35 H 6.397497 4.862034 5.743170 4.889224 6.516801 36 H 6.149957 5.780859 4.329904 6.392613 6.577041 37 H 7.006399 4.633987 5.940664 5.357939 7.590261 38 H 3.680802 5.665393 5.137787 5.606114 3.147281 39 H 4.697102 7.280218 3.374801 7.422255 4.300534 40 H 5.026384 8.506834 2.162105 9.978849 6.313517 41 H 5.784525 9.435138 2.144341 9.843350 5.558581 42 H 1.081201 6.936438 5.155692 8.182337 3.147903 43 H 7.607410 1.080565 9.819367 2.949654 8.467670 44 H 3.133651 8.481634 6.222712 8.482720 1.081334 45 H 9.022538 2.737006 11.352017 2.164311 9.449578 46 H 7.310134 4.035910 8.850465 2.145745 6.970623 47 H 10.742338 5.077363 13.201390 3.408886 10.787298 48 H 9.372652 5.899552 11.143903 3.409092 8.716897 26 27 28 29 30 26 C 0.000000 27 C 2.414215 0.000000 28 C 1.385067 2.788755 0.000000 29 C 2.788391 1.385980 2.425825 0.000000 30 C 2.412725 2.412850 1.402753 1.401692 0.000000 31 C 3.718987 3.720531 2.453146 2.454234 1.429330 32 H 6.810163 6.137400 8.077000 7.516401 8.392069 33 H 5.716578 4.913736 6.811550 6.150985 7.004337 34 H 7.061179 6.471653 8.276074 7.777730 8.598599 35 H 6.222084 4.681279 7.161955 5.866618 7.015284 36 H 7.683711 6.360590 8.741691 7.599519 8.710853 37 H 6.510991 5.556030 7.609436 6.806543 7.744220 38 H 6.936621 5.244717 7.785580 6.318039 7.521613 39 H 8.811545 7.019165 9.696228 8.094259 9.382626 40 H 11.148395 10.234083 12.384018 11.564594 12.581127 41 H 11.224391 9.493895 12.157794 10.573611 11.867263 42 H 9.172609 8.482796 10.281987 9.669749 10.513987 43 H 2.926497 4.321266 4.262383 5.322717 5.304163 44 H 9.613559 8.111488 10.314257 8.924716 10.002838 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392292 1.084294 3.872956 2.149283 3.399981 47 H 2.147855 3.873562 1.084823 3.408037 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320184 3.263549 0.000000 34 H 9.958605 2.611846 1.780343 0.000000 35 H 8.257349 3.059554 4.242084 4.737530 0.000000 36 H 9.989848 2.501009 4.711167 4.534437 1.776647 37 H 9.054026 2.479003 4.849973 4.878904 1.774639 38 H 8.686725 4.034336 2.585392 3.458183 3.474123 39 H 10.530989 4.299394 4.528266 4.585518 3.528657 40 H 13.938378 4.494636 6.149186 4.652197 6.463425 41 H 13.012012 5.787589 6.604600 6.125184 5.557254 42 H 11.782241 4.908979 3.592256 2.550531 6.832416 43 H 6.639457 5.148673 4.663669 5.376057 5.918434 44 H 10.974851 6.969638 4.762684 5.188528 7.113231 45 H 4.582563 6.843831 5.922642 7.083024 6.687705 46 H 4.600572 5.566134 4.424629 5.963813 3.823601 47 H 2.673618 8.956559 7.701419 9.117088 8.181601 48 H 2.675608 8.044553 6.641082 8.301265 6.083862 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136411 4.685589 2.431611 0.000000 40 H 4.968736 6.161686 6.061817 4.950633 0.000000 41 H 4.505100 6.273831 4.788148 2.502343 4.298725 42 H 6.416380 7.182848 4.510512 5.360224 4.660046 43 H 6.816813 5.595022 6.660493 8.341603 9.345366 44 H 7.260881 8.336726 3.672706 4.689557 7.132947 45 H 7.995329 6.722556 7.465037 9.317515 11.187406 46 H 5.528144 4.943538 4.332921 5.999828 9.475968 47 H 9.728104 8.523289 8.816491 10.754351 13.287968 48 H 7.844736 7.220300 6.403192 8.068178 11.905907 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480477 7.601247 0.000000 44 H 5.831075 4.164493 9.289950 0.000000 45 H 11.663229 9.220758 2.266853 10.095115 0.000000 46 H 8.473822 7.927468 4.788901 7.359236 4.295808 47 H 13.209485 11.097286 4.713981 11.244175 2.455378 48 H 10.517006 10.072044 6.344103 8.886449 4.958328 46 47 48 46 H 0.000000 47 H 4.957774 0.000000 48 H 2.483285 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740831 0.0626763 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704253000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3533. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2260 2126. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 -0.000000021 -0.000001248 -0.000001079 2 9 0.000000111 -0.000001112 -0.000000351 3 9 -0.000000150 0.000000394 -0.000000041 4 8 -0.000000139 0.000000401 0.000000055 5 7 -0.000000451 -0.000000732 0.000001855 6 7 -0.000000238 -0.000000097 -0.000000462 7 7 0.000000180 0.000000219 0.000001183 8 7 0.000000298 -0.000000847 0.000002194 9 7 -0.000000446 0.000001196 0.000000097 10 6 0.000000229 -0.000000171 0.000000332 11 6 0.000000209 -0.000000202 -0.000000576 12 6 0.000000142 -0.000000692 0.000000396 13 6 -0.000000015 0.000000246 -0.000000398 14 6 0.000000077 0.000000382 -0.000001307 15 6 0.000000581 -0.000000370 -0.000000789 16 6 0.000000028 -0.000000553 0.000000376 17 6 -0.000000220 0.000000784 0.000000054 18 6 -0.000000410 -0.000000435 -0.000001075 19 6 -0.000000051 -0.000000356 -0.000000188 20 6 -0.000000299 0.000000826 0.000000253 21 6 -0.000000061 -0.000000652 0.000001546 22 6 0.000000379 -0.000001310 -0.000000455 23 6 0.000000288 0.000000444 -0.000000266 24 6 0.000000247 -0.000000099 -0.000000394 25 6 -0.000000783 0.000000440 0.000002528 26 6 0.000000487 -0.000000401 -0.000000582 27 6 -0.000000244 0.000000705 -0.000000563 28 6 -0.000000149 -0.000000219 -0.000000367 29 6 -0.000000019 0.000001031 -0.000000142 30 6 -0.000000091 0.000000592 -0.000000221 31 6 0.000000346 0.000001156 -0.000000375 32 1 0.000000180 -0.000000630 -0.000000935 33 1 0.000000074 -0.000000559 0.000000666 34 1 0.000000062 -0.000001183 0.000000383 35 1 -0.000000039 0.000000906 -0.000001055 36 1 0.000000005 0.000000658 -0.000001264 37 1 0.000000070 0.000000345 -0.000001785 38 1 -0.000000148 0.000000816 0.000000867 39 1 -0.000000119 0.000001200 0.000000305 40 1 0.000000146 -0.000000820 -0.000000251 41 1 -0.000000190 0.000001404 0.000000282 42 1 0.000000063 -0.000001327 0.000001407 43 1 0.000000420 -0.000001579 -0.000000804 44 1 -0.000000238 0.000000402 0.000002642 45 1 0.000000163 -0.000001047 -0.000000843 46 1 -0.000000145 0.000000908 -0.000000210 47 1 0.000000121 -0.000000384 -0.000000601 48 1 -0.000000243 0.000001566 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000104 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 64 DE= 1.23D-11 DEPred=-2.93D-11 R=-4.19D-01 Trust test=-4.19D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00123 0.00279 0.00292 0.00362 0.00517 Eigenvalues --- 0.00585 0.00973 0.01298 0.01408 0.01487 Eigenvalues --- 0.01798 0.01905 0.01963 0.02051 0.02063 Eigenvalues --- 0.02126 0.02130 0.02153 0.02163 0.02174 Eigenvalues --- 0.02182 0.02195 0.02202 0.02222 0.02233 Eigenvalues --- 0.02245 0.02263 0.02269 0.02287 0.02358 Eigenvalues --- 0.02477 0.02510 0.02588 0.02892 0.03892 Eigenvalues --- 0.04828 0.04902 0.05524 0.05608 0.05678 Eigenvalues --- 0.05697 0.05846 0.06201 0.06537 0.06700 Eigenvalues --- 0.06959 0.08207 0.08349 0.09334 0.12414 Eigenvalues --- 0.14548 0.14943 0.15385 0.15974 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16018 Eigenvalues --- 0.16050 0.16091 0.16210 0.16864 0.17666 Eigenvalues --- 0.17792 0.18776 0.20152 0.22025 0.22149 Eigenvalues --- 0.22720 0.22811 0.23257 0.23978 0.24096 Eigenvalues --- 0.24290 0.24630 0.24786 0.24950 0.25029 Eigenvalues --- 0.25084 0.25774 0.25830 0.26359 0.27123 Eigenvalues --- 0.27351 0.28435 0.29392 0.30494 0.30818 Eigenvalues --- 0.32398 0.33069 0.33650 0.34443 0.34494 Eigenvalues --- 0.34517 0.34575 0.34817 0.34948 0.35190 Eigenvalues --- 0.35394 0.35420 0.35461 0.35490 0.35532 Eigenvalues --- 0.35583 0.35643 0.35709 0.35989 0.36056 Eigenvalues --- 0.36236 0.41419 0.41766 0.42428 0.42841 Eigenvalues --- 0.43207 0.44628 0.44896 0.45567 0.46187 Eigenvalues --- 0.46619 0.46925 0.47482 0.47562 0.47620 Eigenvalues --- 0.48370 0.48667 0.49337 0.50447 0.52466 Eigenvalues --- 0.53145 0.54213 0.55494 0.56639 0.61020 Eigenvalues --- 0.63553 0.67492 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.31703933D-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: 0.38779 0.61221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 0.00000 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Maximum Force 0.000001 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=-5.053128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730753 2.573133 2 9 0 -3.567915 -1.090233 1.752932 3 9 0 -7.014350 -1.105424 -1.411752 4 8 0 -0.869918 0.259114 -1.274029 5 7 0 -2.106303 2.040716 0.703478 6 7 0 1.543500 -1.027871 0.242234 7 7 0 -1.797456 2.734071 -0.414092 8 7 0 -3.462424 3.760859 0.708593 9 7 0 8.630853 0.988211 -1.660693 10 6 0 -1.555183 -0.221019 -0.146506 11 6 0 -0.890259 -1.574982 0.260689 12 6 0 -1.417048 0.802581 1.005373 13 6 0 -3.035684 -0.462143 -0.472677 14 6 0 -0.804279 -2.529808 -0.933117 15 6 0 0.472515 -1.397061 0.874956 16 6 0 -3.968320 -0.881654 0.476791 17 6 0 -3.517376 -0.273633 -1.770356 18 6 0 2.644711 -0.978640 1.067317 19 6 0 -5.305812 -1.104432 0.193780 20 6 0 -4.851178 -0.484631 -2.105995 21 6 0 -3.101082 2.664945 1.355265 22 6 0 2.396620 -1.327561 2.372468 23 6 0 -5.725536 -0.896828 -1.112143 24 6 0 3.938125 -0.566813 0.502325 25 6 0 -2.640835 3.753588 -0.366391 26 6 0 5.121912 -0.608992 1.254151 27 6 0 3.997749 -0.117087 -0.824965 28 6 0 6.328517 -0.209941 0.703451 29 6 0 5.199914 0.283651 -1.386346 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652839 -1.196235 32 1 0 -1.537151 -2.017066 1.025087 33 1 0 -0.355836 1.022706 1.147671 34 1 0 -1.831616 0.413287 1.935265 35 1 0 -0.144042 -2.117019 -1.697067 36 1 0 -1.793261 -2.690972 -1.369763 37 1 0 -0.407324 -3.496456 -0.612088 38 1 0 -1.048425 1.217788 -1.335576 39 1 0 -2.809548 0.040314 -2.529203 40 1 0 -5.992640 -1.428036 0.966601 41 1 0 -5.212721 -0.335077 -3.117050 42 1 0 -3.517936 2.295162 2.281811 43 1 0 3.079459 -1.364568 3.209118 44 1 0 -2.653851 4.514881 -1.134211 45 1 0 5.107760 -0.963820 2.279564 46 1 0 3.082834 -0.086485 -1.406074 47 1 0 7.238772 -0.247437 1.292409 48 1 0 5.236072 0.631701 -2.413290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083346 3.611164 6.201719 2.934840 0.000000 6 N 2.562673 5.330354 8.716564 3.127295 4.790620 7 N 5.942569 4.738757 6.553856 2.779430 1.350959 8 N 7.164027 4.963352 6.386920 4.786867 2.190430 9 N 9.355744 12.836772 15.786628 9.536548 11.044618 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113991 6.389283 2.810448 5.026271 15 C 1.751724 4.146090 7.833724 3.027074 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251339 9.972928 4.400744 5.641013 19 C 6.530436 2.334832 2.344533 4.867328 4.515375 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965352 3.804923 6.098010 4.204676 1.343158 22 C 1.713465 6.001319 10.145739 5.146334 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131509 5.191808 6.585953 25 C 7.083210 5.367831 6.620454 4.021356 2.089085 26 C 4.708441 8.717423 12.435527 6.561046 7.718244 27 C 4.974110 8.051823 11.071922 4.902792 6.652195 28 C 6.082935 9.990781 13.539131 7.479833 8.729928 29 C 6.292520 9.413685 12.293023 6.070921 7.799709 30 C 6.769716 10.309803 13.480323 7.274467 8.771643 31 C 8.195134 11.699471 14.739941 8.498162 10.005598 32 H 2.771163 2.347931 6.063743 3.303351 4.110105 33 H 3.289651 3.892083 7.444151 2.590749 2.073110 34 H 3.410938 2.304030 6.353718 3.353833 2.059436 35 H 4.378512 4.967866 6.950242 2.520291 5.186506 36 H 4.785720 3.932301 5.456692 3.092691 5.175442 37 H 3.819360 4.623047 7.071725 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426822 6.118113 4.878677 2.132741 43 H 2.448619 6.810531 11.104259 6.191327 6.690764 44 H 8.018334 6.370903 7.118904 4.616657 3.130240 45 H 4.440945 8.692563 12.672466 7.060893 7.972075 46 H 4.900067 7.430969 10.148467 3.970028 5.991856 47 H 6.784564 10.849280 14.532725 8.520214 9.639134 48 H 7.115454 9.891039 12.413441 6.222528 8.100002 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646674 12.631249 0.000000 10 C 3.225518 2.977055 4.497123 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397244 1.547147 13 C 4.669055 3.428181 4.405820 11.816217 1.535060 14 C 3.024786 5.381841 7.023777 10.095917 2.552081 15 C 1.297555 4.886784 6.489650 8.870035 2.556955 16 C 5.518747 4.310428 4.675745 12.915278 2.578405 17 C 5.498351 3.720734 4.735539 12.214079 2.547520 18 C 1.376899 5.975921 7.738775 6.866181 4.436943 19 C 6.849912 5.235664 5.228209 14.214389 3.868260 20 C 6.833827 4.748452 5.279652 13.569551 3.843523 21 C 6.037208 2.198828 1.322792 12.228890 3.601932 22 C 2.314201 6.469316 7.936555 7.777844 4.815227 23 C 7.395296 5.394490 5.489153 14.490003 4.333707 24 C 2.452437 6.680759 8.575513 5.396151 5.542291 25 C 6.382902 1.324001 1.353016 11.677906 4.126075 26 C 3.742254 7.863635 9.648008 4.833223 6.833444 27 C 2.826973 6.471655 8.546605 4.835884 5.595191 28 C 4.876281 8.714788 10.565501 3.510769 7.929393 29 C 4.212093 7.477501 9.566392 3.513262 6.886453 30 C 5.070274 8.547300 10.533274 2.592311 7.958393 31 C 6.465506 9.675144 11.665369 1.162981 9.275064 32 H 3.328931 4.971146 6.098464 10.937706 2.144467 33 H 2.938054 2.728761 4.164272 9.415343 2.158745 34 H 4.041621 3.302527 3.920523 11.078119 2.193748 35 H 2.791940 5.283264 7.165774 9.308198 2.826725 36 H 4.061825 5.508577 6.980817 11.058173 2.766534 37 H 3.260291 6.386794 7.984138 10.143986 3.501833 38 H 3.774990 1.925953 4.058723 9.687457 1.934130 39 H 5.269811 3.571323 4.975140 11.512410 2.705360 40 H 7.581441 6.068691 5.778684 15.052823 4.731482 41 H 7.577023 5.328198 5.871608 13.982725 4.713250 42 H 6.389097 3.228093 2.150899 12.839180 4.010023 43 H 3.357817 7.328765 8.678644 7.750394 5.835051 44 H 7.087627 2.103157 2.149015 11.834658 4.960986 45 H 4.105942 8.283247 9.911538 5.634557 7.129682 46 H 2.443905 5.723355 7.881262 5.656882 4.807891 47 H 5.843634 9.667209 11.442153 3.490778 8.910938 48 H 4.841598 7.608368 9.757132 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488340 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674546 4.435591 5.908065 4.278246 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905386 2.535113 3.622751 6.123517 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550331 7.042414 5.329563 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169790 6.694208 8.339656 6.602531 4.730934 27 C 5.215048 5.789296 7.050698 5.375165 4.117687 28 C 7.360034 7.817297 9.441140 7.677038 5.977577 29 C 6.577040 7.055055 8.319620 6.646150 5.503325 30 C 7.541239 7.980811 9.438548 7.701966 6.306682 31 C 8.915674 9.301363 10.737035 9.008112 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095844 2.875903 3.927149 6.401564 5.615643 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358113 6.878724 8.610585 6.908389 4.862727 46 H 4.558420 5.182129 6.200694 4.615535 3.706005 47 H 8.301082 8.723998 10.427179 8.651754 6.875910 48 H 7.039286 7.482009 8.566470 6.976524 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391475 8.154894 2.424832 0.000000 21 C 3.755287 4.310226 6.809755 4.518638 4.996297 22 C 6.656192 7.297198 1.373577 8.007742 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894757 4.354073 7.237852 5.569224 5.086682 26 C 9.127483 9.159552 2.511588 10.493201 10.524664 27 C 8.107860 7.575973 2.480669 9.411108 8.948722 28 C 10.321213 10.152112 3.780704 11.679790 11.530568 29 C 9.427924 8.743522 3.760706 10.714190 10.106068 30 C 10.462557 9.972276 4.273898 11.786861 11.347210 31 C 11.807377 11.189348 5.703207 13.117345 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607648 5.471461 5.750348 34 H 2.893013 4.128592 4.767420 4.172084 5.124040 35 H 4.569124 3.844844 4.088381 5.589679 4.998904 36 H 3.378503 2.996094 5.344814 4.159302 3.841983 37 H 4.550115 4.626078 4.298222 5.510571 5.572314 38 H 4.027173 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681453 4.797787 7.083148 4.371912 5.362613 43 H 7.574300 8.336878 2.219292 8.914747 9.587477 44 H 5.783229 4.907160 7.943567 6.353986 5.546866 45 H 9.253754 9.553594 2.745245 10.621334 10.892345 46 H 7.341407 6.612904 2.665625 8.600299 7.974770 47 H 11.254616 11.183734 4.657330 12.621728 12.560743 48 H 9.765431 8.823595 4.628496 10.997377 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065776 8.848586 0.000000 24 C 7.792446 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630088 7.918539 0.000000 26 C 8.851357 3.032192 11.106274 1.402987 9.050884 27 C 7.930102 3.775241 9.758727 1.402679 7.698261 28 C 9.879634 4.415258 12.209357 2.425239 9.864249 29 C 9.060549 4.958140 10.992461 2.425382 8.634705 30 C 9.979895 5.222074 12.164125 2.803843 9.679814 31 C 11.201507 6.627849 13.434241 4.233171 10.750005 32 H 4.947335 4.214903 4.833762 5.688160 6.037780 33 H 3.205686 3.820982 6.133926 4.623975 3.869279 34 H 2.649134 4.593439 5.115243 6.025266 4.136432 35 H 6.397500 4.862028 5.743178 4.889227 6.516802 36 H 6.149962 5.780856 4.329909 6.392617 6.577043 37 H 7.006403 4.633981 5.940666 5.357952 7.590263 38 H 3.680800 5.665398 5.137791 5.606101 3.147280 39 H 4.697102 7.280223 3.374801 7.422254 4.300537 40 H 5.026397 8.506835 2.162106 9.978845 6.313532 41 H 5.784527 9.435142 2.144341 9.843351 5.558588 42 H 1.081201 6.936448 5.155698 8.182317 3.147903 43 H 7.607420 1.080565 9.819370 2.949653 8.467677 44 H 3.133651 8.481638 6.222727 8.482689 1.081334 45 H 9.022602 2.737009 11.352025 2.164310 9.449642 46 H 7.310006 4.035906 8.850449 2.145745 6.970473 47 H 10.742369 5.077364 13.201396 3.408886 10.787328 48 H 9.372525 5.899548 11.143888 3.409092 8.716745 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392070 33 H 5.716599 4.913667 6.811558 6.150919 7.004307 34 H 7.061198 6.471604 8.276083 7.777681 8.598578 35 H 6.222065 4.681316 7.161944 5.866654 7.015296 36 H 7.683696 6.360621 8.741683 7.599550 8.710865 37 H 6.510971 5.556089 7.609427 6.806600 7.744246 38 H 6.936633 5.244663 7.785584 6.317985 7.521589 39 H 8.811550 7.019152 9.696232 8.094246 9.382622 40 H 11.148398 10.234069 12.384018 11.564580 12.581120 41 H 11.224396 9.493889 12.157798 10.573606 11.867262 42 H 9.172631 8.482719 10.281993 9.669667 10.513945 43 H 2.926500 4.321261 4.262383 5.322711 5.304158 44 H 9.613576 8.111384 10.314256 8.924602 10.002777 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263548 0.000000 34 H 9.958580 2.611847 1.780343 0.000000 35 H 8.257364 3.059554 4.242082 4.737530 0.000000 36 H 9.989863 2.501010 4.711165 4.534436 1.776647 37 H 9.054056 2.479001 4.849972 4.878904 1.774639 38 H 8.686697 4.034336 2.585392 3.458180 3.474122 39 H 10.530984 4.299394 4.528266 4.585513 3.528663 40 H 13.938369 4.494636 6.149185 4.652193 6.463430 41 H 13.012012 5.787590 6.604601 6.125178 5.557264 42 H 11.782192 4.908989 3.592254 2.550534 6.832421 43 H 6.639452 5.148673 4.663678 5.376070 5.918428 44 H 10.974780 6.969643 4.762682 5.188529 7.113231 45 H 4.582564 6.843821 5.922698 7.083071 6.687666 46 H 4.600573 5.566144 4.424520 5.963735 3.823672 47 H 2.673619 8.956555 7.701446 9.117113 8.181579 48 H 2.675608 8.044561 6.640991 8.301195 6.083918 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136410 4.685590 2.431613 0.000000 40 H 4.968741 6.161686 6.061820 4.950633 0.000000 41 H 4.505104 6.273834 4.788152 2.502344 4.298725 42 H 6.416388 7.182854 4.510511 5.360224 4.660058 43 H 6.816810 5.595017 6.660498 8.341608 9.345368 44 H 7.260883 8.336727 3.672705 4.689562 7.132964 45 H 7.995294 6.722502 7.465069 9.317525 11.187414 46 H 5.528198 4.943634 4.332828 5.999805 9.475947 47 H 9.728085 8.523263 8.816508 10.754359 13.287973 48 H 7.844784 7.220383 6.403114 8.068158 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601259 0.000000 44 H 5.831085 4.164493 9.289956 0.000000 45 H 11.663236 9.220824 2.266864 10.095178 0.000000 46 H 8.473811 7.927352 4.788894 7.359079 4.295808 47 H 13.209492 11.097319 4.713983 11.244205 2.455380 48 H 10.516996 10.071928 6.344094 8.886283 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706471795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000294 -0.000001381 -0.000000907 2 9 0.000000187 -0.000001115 -0.000000244 3 9 -0.000000028 0.000000421 -0.000000045 4 8 -0.000000094 0.000000617 0.000000266 5 7 -0.000000136 -0.000000448 0.000001399 6 7 0.000000100 -0.000000083 -0.000000667 7 7 -0.000000079 0.000000164 0.000001451 8 7 -0.000000144 -0.000000748 0.000002406 9 7 -0.000000167 0.000001267 -0.000000036 10 6 -0.000000035 0.000000008 -0.000000033 11 6 0.000000085 -0.000000219 -0.000000777 12 6 0.000000047 -0.000000696 0.000000581 13 6 -0.000000004 0.000000101 0.000000093 14 6 0.000000047 0.000000476 -0.000001245 15 6 0.000000067 -0.000000422 -0.000000688 16 6 0.000000044 -0.000000431 -0.000000241 17 6 -0.000000095 0.000000775 0.000000164 18 6 0.000000191 -0.000000456 -0.000000646 19 6 0.000000073 -0.000000358 -0.000000174 20 6 -0.000000117 0.000000895 0.000000115 21 6 -0.000000153 -0.000000714 0.000001712 22 6 0.000000190 -0.000001130 -0.000000813 23 6 -0.000000090 0.000000290 0.000000046 24 6 0.000000069 -0.000000089 -0.000000538 25 6 -0.000000153 0.000000083 0.000002266 26 6 0.000000012 -0.000000448 -0.000000613 27 6 -0.000000064 0.000000586 -0.000000247 28 6 0.000000064 -0.000000091 -0.000000450 29 6 -0.000000168 0.000000963 -0.000000204 30 6 -0.000000090 0.000000624 -0.000000301 31 6 -0.000000015 0.000001028 -0.000000179 32 1 0.000000156 -0.000000632 -0.000000905 33 1 0.000000064 -0.000000624 0.000000619 34 1 0.000000111 -0.000001118 0.000000409 35 1 -0.000000034 0.000000883 -0.000001058 36 1 0.000000032 0.000000640 -0.000001254 37 1 0.000000119 0.000000298 -0.000001784 38 1 -0.000000160 0.000000671 0.000000779 39 1 -0.000000184 0.000001215 0.000000260 40 1 0.000000140 -0.000000801 -0.000000301 41 1 -0.000000212 0.000001414 0.000000225 42 1 0.000000093 -0.000001385 0.000001461 43 1 0.000000274 -0.000001575 -0.000000909 44 1 -0.000000289 0.000000474 0.000002633 45 1 0.000000211 -0.000000973 -0.000000835 46 1 -0.000000098 0.000000880 -0.000000221 47 1 0.000000133 -0.000000352 -0.000000575 48 1 -0.000000193 0.000001517 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002633 RMS 0.000000722 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 0.000000030 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 65 DE= -3.64D-11 DEPred=-5.05D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00226 0.00299 0.00351 0.00529 Eigenvalues --- 0.00614 0.00974 0.01297 0.01411 0.01488 Eigenvalues --- 0.01797 0.01908 0.01983 0.02051 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02174 Eigenvalues --- 0.02183 0.02199 0.02202 0.02225 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02287 0.02354 Eigenvalues --- 0.02474 0.02509 0.02590 0.02892 0.03904 Eigenvalues --- 0.04875 0.04915 0.05525 0.05611 0.05679 Eigenvalues --- 0.05698 0.05844 0.06178 0.06546 0.06713 Eigenvalues --- 0.06954 0.08226 0.08359 0.09347 0.12534 Eigenvalues --- 0.14684 0.15107 0.15458 0.15976 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16049 0.16096 0.16216 0.16867 0.17732 Eigenvalues --- 0.17808 0.18792 0.20062 0.22025 0.22160 Eigenvalues --- 0.22712 0.22864 0.23306 0.24024 0.24102 Eigenvalues --- 0.24365 0.24633 0.24777 0.24948 0.25030 Eigenvalues --- 0.25091 0.25770 0.25836 0.26433 0.27157 Eigenvalues --- 0.27357 0.28447 0.29375 0.30505 0.30841 Eigenvalues --- 0.32416 0.33070 0.33612 0.34443 0.34495 Eigenvalues --- 0.34528 0.34588 0.34812 0.34995 0.35220 Eigenvalues --- 0.35395 0.35420 0.35473 0.35493 0.35538 Eigenvalues --- 0.35582 0.35638 0.35726 0.35996 0.36045 Eigenvalues --- 0.36235 0.41403 0.41856 0.42411 0.42863 Eigenvalues --- 0.43213 0.44642 0.44999 0.45576 0.46238 Eigenvalues --- 0.46622 0.47043 0.47514 0.47564 0.47711 Eigenvalues --- 0.48386 0.48745 0.49441 0.50415 0.52441 Eigenvalues --- 0.53170 0.54277 0.55622 0.56674 0.61065 Eigenvalues --- 0.63436 0.67557 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.44940834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75254 0.24746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 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0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 -0.00000 0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 -0.00000 0.00000 -0.00000 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 -0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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 0.000016 0.000004 NO Predicted change in Energy=-6.175118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730739 2.573135 2 9 0 -3.567917 -1.090238 1.752928 3 9 0 -7.014345 -1.105429 -1.411764 4 8 0 -0.869917 0.259126 -1.274022 5 7 0 -2.106313 2.040716 0.703489 6 7 0 1.543503 -1.027868 0.242233 7 7 0 -1.797466 2.734078 -0.414077 8 7 0 -3.462445 3.760851 0.708606 9 7 0 8.630863 0.988182 -1.660704 10 6 0 -1.555183 -0.221013 -0.146503 11 6 0 -0.890257 -1.574976 0.260688 12 6 0 -1.417053 0.802583 1.005380 13 6 0 -3.035683 -0.462140 -0.472678 14 6 0 -0.804275 -2.529799 -0.933120 15 6 0 0.472517 -1.397054 0.874956 16 6 0 -3.968320 -0.881656 0.476787 17 6 0 -3.517372 -0.273627 -1.770358 18 6 0 2.644713 -0.978634 1.067316 19 6 0 -5.305811 -1.104438 0.193772 20 6 0 -4.851173 -0.484628 -2.106000 21 6 0 -3.101099 2.664937 1.355275 22 6 0 2.396621 -1.327549 2.372469 23 6 0 -5.725533 -0.896830 -1.112150 24 6 0 3.938129 -0.566813 0.502323 25 6 0 -2.640852 3.753590 -0.366376 26 6 0 5.121912 -0.608975 1.254156 27 6 0 3.997757 -0.117110 -0.824975 28 6 0 6.328519 -0.209930 0.703454 29 6 0 5.199924 0.283620 -1.386358 30 6 0 6.375438 0.240832 -0.624073 31 6 0 7.618770 0.652817 -1.196243 32 1 0 -1.537148 -2.017063 1.025085 33 1 0 -0.355842 1.022712 1.147679 34 1 0 -1.831621 0.413284 1.935270 35 1 0 -0.144039 -2.117006 -1.697069 36 1 0 -1.793257 -2.690965 -1.369766 37 1 0 -0.407317 -3.496447 -0.612094 38 1 0 -1.048428 1.217800 -1.335567 39 1 0 -2.809544 0.040325 -2.529202 40 1 0 -5.992639 -1.428046 0.966591 41 1 0 -5.212715 -0.335071 -3.117055 42 1 0 -3.517953 2.295146 2.281818 43 1 0 3.079459 -1.364554 3.209120 44 1 0 -2.653870 4.514885 -1.134192 45 1 0 5.107757 -0.963783 2.279575 46 1 0 3.082845 -0.086522 -1.406088 47 1 0 7.238771 -0.247414 1.292416 48 1 0 5.236085 0.631651 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083338 3.611161 6.201717 2.934841 0.000000 6 N 2.562673 5.330357 8.716564 3.127296 4.790629 7 N 5.942561 4.738755 6.553855 2.779431 1.350959 8 N 7.164019 4.963345 6.386911 4.786867 2.190430 9 N 9.355745 12.836781 15.786630 9.536554 11.044645 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680101 2.961050 6.388487 2.406321 1.448858 13 C 5.016752 2.372994 4.138292 2.419280 2.917427 14 C 3.915051 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300933 16 C 5.226465 1.353649 3.590956 3.737220 3.472568 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400744 5.641019 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965344 3.804916 6.098004 4.204676 1.343158 22 C 1.713465 6.001322 10.145739 5.146330 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627497 11.131510 5.191809 6.585967 25 C 7.083202 5.367827 6.620448 4.021357 2.089085 26 C 4.708441 8.717426 12.435527 6.561044 7.718247 27 C 4.974111 8.051831 11.071923 4.902801 6.652225 28 C 6.082935 9.990785 13.539131 7.479833 8.729937 29 C 6.292521 9.413694 12.293025 6.070930 7.799740 30 C 6.769716 10.309810 13.480325 7.274472 8.771665 31 C 8.195135 11.699479 14.739943 8.498167 10.005623 32 H 2.771164 2.347931 6.063744 3.303352 4.110103 33 H 3.289643 3.892083 7.444151 2.590748 2.073110 34 H 3.410930 2.304030 6.353720 3.353833 2.059436 35 H 4.378515 4.967864 6.950237 2.520292 5.186507 36 H 4.785723 3.932297 5.456688 3.092694 5.175442 37 H 3.819366 4.623047 7.071722 3.841416 5.939488 38 H 5.213682 4.605830 6.402762 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869562 3.426814 6.118105 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191323 6.690762 44 H 8.018326 6.370899 7.118899 4.616658 3.130240 45 H 4.440945 8.692564 12.672466 7.060888 7.972068 46 H 4.900067 7.430980 10.148470 3.970043 5.991896 47 H 6.784564 10.849282 14.532725 8.520212 9.639137 48 H 7.115455 9.891050 12.413443 6.222541 8.100043 6 7 8 9 10 6 N 0.000000 7 N 5.073959 0.000000 8 N 6.943259 2.255401 0.000000 9 N 7.610275 10.646702 12.631287 0.000000 10 C 3.225522 2.977055 4.497121 10.368726 0.000000 11 C 2.494566 4.454916 5.940356 10.045558 1.562417 12 C 3.563403 2.426982 3.608746 10.397262 1.547147 13 C 4.669057 3.428180 4.405815 11.816223 1.535060 14 C 3.024783 5.381843 7.023774 10.095909 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518749 4.310426 4.675737 12.915284 2.578404 17 C 5.498351 3.720734 4.735534 12.214082 2.547520 18 C 1.376899 5.975928 7.738784 6.866181 4.436945 19 C 6.849914 5.235663 5.228201 14.214394 3.868260 20 C 6.833827 4.748451 5.279646 13.569552 3.843523 21 C 6.037218 2.198828 1.322792 12.228923 3.601930 22 C 2.314201 6.469313 7.936555 7.777844 4.815226 23 C 7.395297 5.394488 5.489145 14.490006 4.333707 24 C 2.452437 6.680772 8.575530 5.396151 5.542295 25 C 6.382913 1.324001 1.353016 11.677942 4.126074 26 C 3.742255 7.863638 9.648015 4.833224 6.833444 27 C 2.826972 6.471686 8.546641 4.835884 5.595201 28 C 4.876281 8.714797 10.565515 3.510769 7.929395 29 C 4.212092 7.477536 9.566433 3.513262 6.886463 30 C 5.070274 8.547323 10.533304 2.592311 7.958400 31 C 6.465506 9.675171 11.665404 1.162981 9.275071 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938065 2.728761 4.164273 9.415364 2.158745 34 H 4.041628 3.302527 3.920522 11.078136 2.193748 35 H 2.791937 5.283266 7.165773 9.308191 2.826725 36 H 4.061822 5.508579 6.980813 11.058166 2.766534 37 H 3.260284 6.386796 7.984136 10.143972 3.501833 38 H 3.774995 1.925954 4.058723 9.687471 1.934129 39 H 5.269811 3.571324 4.975137 11.512412 2.705360 40 H 7.581443 6.068689 5.778675 15.052828 4.731482 41 H 7.577022 5.328197 5.871602 13.982725 4.713250 42 H 6.389106 3.228093 2.150899 12.839212 4.010021 43 H 3.357817 7.328761 8.678644 7.750395 5.835049 44 H 7.087638 2.103157 2.149015 11.834697 4.960986 45 H 4.105943 8.283238 9.911532 5.634557 7.129679 46 H 2.443904 5.723399 7.881309 5.656882 4.807905 47 H 5.843635 9.667212 11.442161 3.490778 8.910938 48 H 4.841597 7.608414 9.757185 3.495431 7.210185 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674546 4.435597 5.908066 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577172 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550341 7.042416 5.329559 3.583102 25 C 5.643705 3.476756 4.235512 6.570783 6.145168 26 C 6.169790 6.694211 8.339656 6.602532 4.730934 27 C 5.215048 5.789318 7.050705 5.375153 4.117686 28 C 7.360035 7.817303 9.441142 7.677038 5.977578 29 C 6.577039 7.055078 8.319627 6.646138 5.503325 30 C 7.541239 7.980827 9.438553 7.701959 6.306682 31 C 8.915674 9.301380 10.737040 9.008105 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095841 2.875903 3.927144 6.401560 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035291 7.286221 6.982979 45 H 6.358115 6.878718 8.610583 6.908396 4.862728 46 H 4.558418 5.182159 6.200703 4.615517 3.706004 47 H 8.301083 8.724000 10.427179 8.651756 6.875910 48 H 7.039285 7.482038 8.566479 6.976509 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755281 4.310222 6.809764 4.518631 4.996292 22 C 6.656193 7.297197 1.373577 8.007743 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912756 7.799714 1.470285 9.264700 9.168529 25 C 4.894752 4.354070 7.237860 5.569219 5.086678 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107867 7.575977 2.480669 9.411113 8.948724 28 C 10.321215 10.152112 3.780704 11.679792 11.530568 29 C 9.427931 8.743526 3.760706 10.714195 10.106070 30 C 10.462562 9.972278 4.273898 11.786865 11.347211 31 C 11.807383 11.189351 5.703207 13.117350 12.554717 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893014 4.128593 4.767425 4.172085 5.124042 35 H 4.569121 3.844840 4.088381 5.589675 4.998899 36 H 3.378499 2.996093 5.344813 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572313 38 H 4.027172 2.917033 4.923156 5.084975 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681446 4.797783 7.083157 4.371904 5.362608 43 H 7.574300 8.336876 2.219293 8.914748 9.587476 44 H 5.783225 4.907157 7.943575 6.353981 5.546862 45 H 9.253754 9.553592 2.745246 10.621334 10.892343 46 H 7.341416 6.612909 2.665625 8.600305 7.974773 47 H 11.254617 11.183733 4.657330 12.621729 12.560742 48 H 9.765440 8.823601 4.628496 10.997384 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065770 8.848586 0.000000 24 C 7.792462 2.540160 9.803152 0.000000 25 C 2.088318 7.661290 5.630084 7.918555 0.000000 26 C 8.851363 3.032192 11.106274 1.402987 9.050889 27 C 7.930134 3.775241 9.758730 1.402679 7.698296 28 C 9.879647 4.415258 12.209358 2.425239 9.864261 29 C 9.060585 4.958140 10.992464 2.425382 8.634745 30 C 9.979922 5.222075 12.164127 2.803843 9.679843 31 C 11.201538 6.627850 13.434243 4.233172 10.750038 32 H 4.947332 4.214904 4.833763 5.688160 6.037778 33 H 3.205687 3.820980 6.133926 4.623988 3.869280 34 H 2.649134 4.593437 5.115244 6.025275 4.136432 35 H 6.397498 4.862030 5.743173 4.889225 6.516803 36 H 6.149958 5.780857 4.329905 6.392614 6.577043 37 H 7.006401 4.633983 5.940664 5.357945 7.590263 38 H 3.680801 5.665394 5.137790 5.606106 3.147281 39 H 4.697100 7.280221 3.374801 7.422254 4.300536 40 H 5.026389 8.506837 2.162106 9.978848 6.313527 41 H 5.784523 9.435141 2.144341 9.843350 5.558585 42 H 1.081200 6.936449 5.155691 8.182333 3.147902 43 H 7.607420 1.080565 9.819370 2.949653 8.467675 44 H 3.133651 8.481637 6.222721 8.482706 1.081334 45 H 9.022596 2.737008 11.352024 2.164310 9.449634 46 H 7.310048 4.035907 8.850453 2.145745 6.970521 47 H 10.742376 5.077364 13.201396 3.408886 10.787334 48 H 9.372572 5.899549 11.143893 3.409092 8.716798 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516405 8.392070 33 H 5.716602 4.913694 6.811566 6.150947 7.004325 34 H 7.061200 6.471624 8.276089 7.777702 8.598592 35 H 6.222068 4.681304 7.161945 5.866642 7.015291 36 H 7.683698 6.360611 8.741682 7.599540 8.710859 37 H 6.510972 5.556070 7.609424 6.806581 7.744234 38 H 6.936632 5.244681 7.785587 6.318004 7.521600 39 H 8.811548 7.019155 9.696230 8.094249 9.382623 40 H 11.148400 10.234074 12.384021 11.564586 12.581124 41 H 11.224394 9.493890 12.157797 10.573606 11.867262 42 H 9.172638 8.482750 10.282006 9.669702 10.513971 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613581 8.111421 10.314269 8.924645 10.002807 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320170 3.263548 0.000000 34 H 9.958596 2.611846 1.780344 0.000000 35 H 8.257357 3.059554 4.242085 4.737530 0.000000 36 H 9.989856 2.501010 4.711166 4.534435 1.776647 37 H 9.054042 2.479002 4.849974 4.878903 1.774639 38 H 8.686710 4.034336 2.585391 3.458181 3.474123 39 H 10.530986 4.299395 4.528266 4.585515 3.528660 40 H 13.938375 4.494637 6.149186 4.652194 6.463426 41 H 13.012011 5.787591 6.604600 6.125180 5.557259 42 H 11.782222 4.908983 3.592256 2.550533 6.832418 43 H 6.639454 5.148673 4.663676 5.376068 5.918430 44 H 10.974815 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843822 5.922690 7.083065 6.687674 46 H 4.600573 5.566142 4.424556 5.963761 3.823652 47 H 2.673619 8.956555 7.701449 9.117115 8.181582 48 H 2.675608 8.044559 6.641025 8.301222 6.083901 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968736 6.161684 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416381 7.182850 4.510510 5.360221 4.660049 43 H 6.816812 5.595019 6.660494 8.341605 9.345370 44 H 7.260884 8.336728 3.672706 4.689561 7.132958 45 H 7.995301 6.722512 7.465063 9.317522 11.187415 46 H 5.528183 4.943606 4.332856 5.999810 9.475954 47 H 9.728087 8.523264 8.816508 10.754357 13.287974 48 H 7.844769 7.220357 6.403140 8.068163 11.905894 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480480 7.601259 0.000000 44 H 5.831082 4.164493 9.289953 0.000000 45 H 11.663234 9.220818 2.266862 10.095170 0.000000 46 H 8.473812 7.927391 4.788896 7.359129 4.295808 47 H 13.209490 11.097326 4.713982 11.244211 2.455380 48 H 10.516998 10.071971 6.344096 8.886341 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704081063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2233 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1307 823. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000206 -0.000001332 -0.000000950 2 9 0.000000156 -0.000001100 -0.000000328 3 9 -0.000000067 0.000000415 -0.000000035 4 8 -0.000000117 0.000000633 0.000000215 5 7 -0.000000021 -0.000000611 0.000001345 6 7 0.000000029 -0.000000062 -0.000000554 7 7 -0.000000173 0.000000115 0.000001662 8 7 -0.000000084 -0.000000461 0.000002199 9 7 -0.000000197 0.000001278 -0.000000016 10 6 0.000000026 -0.000000023 0.000000128 11 6 0.000000095 -0.000000160 -0.000000685 12 6 0.000000019 -0.000000568 0.000000562 13 6 -0.000000010 0.000000130 -0.000000066 14 6 0.000000070 0.000000442 -0.000001250 15 6 0.000000222 -0.000000473 -0.000000770 16 6 0.000000078 -0.000000489 0.000000004 17 6 -0.000000157 0.000000768 0.000000121 18 6 -0.000000008 -0.000000467 -0.000000746 19 6 0.000000056 -0.000000357 -0.000000149 20 6 -0.000000151 0.000000876 0.000000171 21 6 0.000000052 -0.000000909 0.000001641 22 6 0.000000294 -0.000001174 -0.000000795 23 6 0.000000010 0.000000351 -0.000000134 24 6 0.000000086 -0.000000095 -0.000000485 25 6 -0.000000313 0.000000133 0.000002274 26 6 0.000000186 -0.000000439 -0.000000644 27 6 -0.000000105 0.000000631 -0.000000318 28 6 0.000000030 -0.000000120 -0.000000451 29 6 -0.000000123 0.000000989 -0.000000194 30 6 -0.000000099 0.000000597 -0.000000214 31 6 -0.000000008 0.000001021 -0.000000201 32 1 0.000000153 -0.000000627 -0.000000929 33 1 0.000000008 -0.000000633 0.000000624 34 1 0.000000119 -0.000001139 0.000000395 35 1 -0.000000024 0.000000893 -0.000001072 36 1 0.000000016 0.000000642 -0.000001261 37 1 0.000000111 0.000000304 -0.000001785 38 1 -0.000000136 0.000000663 0.000000767 39 1 -0.000000177 0.000001203 0.000000284 40 1 0.000000120 -0.000000809 -0.000000279 41 1 -0.000000203 0.000001408 0.000000258 42 1 0.000000027 -0.000001409 0.000001564 43 1 0.000000297 -0.000001571 -0.000000888 44 1 -0.000000282 0.000000460 0.000002645 45 1 0.000000193 -0.000000994 -0.000000842 46 1 -0.000000101 0.000000892 -0.000000207 47 1 0.000000099 -0.000000362 -0.000000616 48 1 -0.000000202 0.000001542 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 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 66 DE= 5.00D-12 DEPred=-6.18D-12 R=-8.10D-01 Trust test=-8.10D-01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00275 0.00292 0.00363 0.00516 Eigenvalues --- 0.00580 0.00972 0.01293 0.01410 0.01488 Eigenvalues --- 0.01798 0.01905 0.01967 0.02050 0.02063 Eigenvalues --- 0.02126 0.02131 0.02154 0.02163 0.02174 Eigenvalues --- 0.02182 0.02196 0.02202 0.02222 0.02233 Eigenvalues --- 0.02245 0.02263 0.02269 0.02285 0.02349 Eigenvalues --- 0.02475 0.02510 0.02589 0.02892 0.03890 Eigenvalues --- 0.04840 0.04901 0.05523 0.05608 0.05679 Eigenvalues --- 0.05699 0.05849 0.06194 0.06538 0.06703 Eigenvalues --- 0.06950 0.08201 0.08353 0.09336 0.12429 Eigenvalues --- 0.14535 0.14966 0.15450 0.15973 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16051 0.16096 0.16212 0.16862 0.17721 Eigenvalues --- 0.17790 0.18794 0.20168 0.22032 0.22196 Eigenvalues --- 0.22725 0.22862 0.23255 0.23980 0.24102 Eigenvalues --- 0.24318 0.24632 0.24802 0.24953 0.25035 Eigenvalues --- 0.25085 0.25772 0.25831 0.26384 0.27157 Eigenvalues --- 0.27361 0.28440 0.29385 0.30539 0.30775 Eigenvalues --- 0.32399 0.33074 0.33673 0.34442 0.34492 Eigenvalues --- 0.34532 0.34567 0.34815 0.34935 0.35194 Eigenvalues --- 0.35396 0.35420 0.35472 0.35489 0.35534 Eigenvalues --- 0.35580 0.35638 0.35721 0.36001 0.36045 Eigenvalues --- 0.36269 0.41430 0.41818 0.42437 0.42842 Eigenvalues --- 0.43204 0.44700 0.44942 0.45570 0.46257 Eigenvalues --- 0.46631 0.46992 0.47505 0.47557 0.47647 Eigenvalues --- 0.48368 0.48709 0.49468 0.50401 0.52305 Eigenvalues --- 0.53172 0.54247 0.55512 0.56646 0.61006 Eigenvalues --- 0.63530 0.67513 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.07442786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12839930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 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0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.328616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730746 2.573139 2 9 0 -3.567917 -1.090228 1.752934 3 9 0 -7.014348 -1.105428 -1.411753 4 8 0 -0.869917 0.259109 -1.274028 5 7 0 -2.106302 2.040717 0.703472 6 7 0 1.543500 -1.027872 0.242236 7 7 0 -1.797452 2.734070 -0.414099 8 7 0 -3.462424 3.760860 0.708580 9 7 0 8.630850 0.988218 -1.660693 10 6 0 -1.555183 -0.221020 -0.146505 11 6 0 -0.890260 -1.574982 0.260695 12 6 0 -1.417048 0.802583 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529812 -0.933108 15 6 0 0.472515 -1.397060 0.874961 16 6 0 -3.968321 -0.881653 0.476793 17 6 0 -3.517374 -0.273638 -1.770356 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305813 -1.104432 0.193781 20 6 0 -4.851176 -0.484638 -2.105995 21 6 0 -3.101083 2.664948 1.355255 22 6 0 2.396621 -1.327556 2.372471 23 6 0 -5.725536 -0.896831 -1.112143 24 6 0 3.938125 -0.566814 0.502325 25 6 0 -2.640832 3.753587 -0.366403 26 6 0 5.121917 -0.609025 1.254141 27 6 0 3.997742 -0.117055 -0.824954 28 6 0 6.328522 -0.209971 0.703441 29 6 0 5.199907 0.283685 -1.386335 30 6 0 6.375429 0.240850 -0.624067 31 6 0 7.618759 0.652844 -1.196235 32 1 0 -1.537152 -2.017064 1.025094 33 1 0 -0.355836 1.022708 1.147669 34 1 0 -1.831617 0.413292 1.935264 35 1 0 -0.144042 -2.117026 -1.697059 36 1 0 -1.793262 -2.690978 -1.369754 37 1 0 -0.407325 -3.496459 -0.612076 38 1 0 -1.048423 1.217784 -1.335578 39 1 0 -2.809546 0.040307 -2.529203 40 1 0 -5.992641 -1.428033 0.966602 41 1 0 -5.212718 -0.335086 -3.117051 42 1 0 -3.517939 2.295167 2.281801 43 1 0 3.079460 -1.364558 3.209121 44 1 0 -2.653846 4.514878 -1.134224 45 1 0 5.107770 -0.963881 2.279543 46 1 0 3.082822 -0.086430 -1.406055 47 1 0 7.238781 -0.247493 1.292389 48 1 0 5.236059 0.631760 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083346 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790620 7 N 5.942568 4.738758 6.553858 2.779430 1.350959 8 N 7.164028 4.963352 6.386920 4.786866 2.190430 9 N 9.355744 12.836772 15.786626 9.536545 11.044613 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113990 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400743 5.641013 19 C 6.530437 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965353 3.804922 6.098009 4.204675 1.343158 22 C 1.713465 6.001322 10.145740 5.146333 5.865760 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191806 6.585953 25 C 7.083210 5.367832 6.620456 4.021355 2.089085 26 C 4.708440 8.717429 12.435528 6.561050 7.718259 27 C 4.974109 8.051817 11.071917 4.902782 6.652174 28 C 6.082935 9.990785 13.539131 7.479836 8.729940 29 C 6.292519 9.413680 12.293019 6.070912 7.799689 30 C 6.769715 10.309803 13.480321 7.274464 8.771639 31 C 8.195134 11.699471 14.739939 8.498159 10.005593 32 H 2.771164 2.347931 6.063743 3.303351 4.110104 33 H 3.289650 3.892083 7.444151 2.590749 2.073110 34 H 3.410939 2.304030 6.353719 3.353833 2.059437 35 H 4.378512 4.967865 6.950240 2.520291 5.186506 36 H 4.785720 3.932300 5.456691 3.092692 5.175442 37 H 3.819360 4.623047 7.071724 3.841415 5.939488 38 H 5.213687 4.605831 6.402764 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320667 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869572 3.426820 6.118109 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690763 44 H 8.018333 6.370904 7.118907 4.616656 3.130240 45 H 4.440945 8.692573 12.672468 7.060901 7.972105 46 H 4.900066 7.430959 10.148460 3.970010 5.991817 47 H 6.784565 10.849287 14.532727 8.520219 9.639155 48 H 7.115454 9.891031 12.413434 6.222515 8.099970 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646666 12.631242 0.000000 10 C 3.225518 2.977055 4.497122 10.368717 0.000000 11 C 2.494565 4.454915 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397241 1.547147 13 C 4.669054 3.428182 4.405819 11.816215 1.535060 14 C 3.024786 5.381841 7.023776 10.095920 2.552081 15 C 1.297555 4.886783 6.489650 8.870035 2.556954 16 C 5.518747 4.310430 4.675744 12.915277 2.578405 17 C 5.498349 3.720735 4.735538 12.214076 2.547520 18 C 1.376899 5.975920 7.738775 6.866181 4.436942 19 C 6.849912 5.235666 5.228209 14.214388 3.868260 20 C 6.833826 4.748454 5.279651 13.569548 3.843523 21 C 6.037209 2.198828 1.322792 12.228885 3.601931 22 C 2.314201 6.469314 7.936556 7.777843 4.815227 23 C 7.395295 5.394492 5.489152 14.490001 4.333708 24 C 2.452437 6.680756 8.575513 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677897 4.126075 26 C 3.742253 7.863649 9.648028 4.833224 6.833449 27 C 2.826975 6.471629 8.546579 4.835885 5.595183 28 C 4.876280 8.714799 10.565517 3.510769 7.929396 29 C 4.212094 7.477477 9.566367 3.513262 6.886446 30 C 5.070274 8.547293 10.533270 2.592311 7.958391 31 C 6.465507 9.675137 11.665363 1.162981 9.275062 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938055 2.728760 4.164272 9.415340 2.158745 34 H 4.041622 3.302527 3.920523 11.078116 2.193748 35 H 2.791939 5.283264 7.165773 9.308201 2.826725 36 H 4.061824 5.508578 6.980815 11.058175 2.766534 37 H 3.260290 6.386794 7.984137 10.143990 3.501833 38 H 3.774988 1.925952 4.058722 9.687452 1.934130 39 H 5.269809 3.571325 4.975139 11.512407 2.705359 40 H 7.581441 6.068693 5.778684 15.052822 4.731482 41 H 7.577021 5.328200 5.871607 13.982722 4.713250 42 H 6.389098 3.228093 2.150899 12.839177 4.010022 43 H 3.357817 7.328761 8.678644 7.750392 5.835051 44 H 7.087626 2.103157 2.149015 11.834647 4.960986 45 H 4.105939 8.283275 9.911576 5.634558 7.129691 46 H 2.443909 5.723310 7.881216 5.656883 4.807876 47 H 5.843633 9.667230 11.442181 3.490778 8.910944 48 H 4.841600 7.608329 9.757091 3.495431 7.210161 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435592 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550331 7.042413 5.329562 3.583102 25 C 5.643705 3.476756 4.235516 6.570783 6.145166 26 C 6.169788 6.694221 8.339659 6.602522 4.730933 27 C 5.215050 5.789281 7.050692 5.375175 4.117687 28 C 7.360033 7.817307 9.441143 7.677032 5.977576 29 C 6.577042 7.055041 8.319614 6.646159 5.503326 30 C 7.541239 7.980809 9.438546 7.701967 6.306682 31 C 8.915675 9.301360 10.737033 9.008114 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027504 42 H 5.095843 2.875903 3.927146 6.401563 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035295 7.286220 6.982976 45 H 6.358109 6.878747 8.610591 6.908372 4.862724 46 H 4.558423 5.182099 6.200683 4.615556 3.706007 47 H 8.301080 8.724014 10.427183 8.651743 6.875909 48 H 7.039289 7.481987 8.566461 6.976540 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755287 4.310225 6.809757 4.518637 4.996296 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894758 4.354073 7.237851 5.569226 5.086684 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107855 7.575967 2.480669 9.411103 8.948717 28 C 10.321216 10.152113 3.780704 11.679792 11.530569 29 C 9.427919 8.743516 3.760706 10.714185 10.106062 30 C 10.462556 9.972273 4.273898 11.786860 11.347207 31 C 11.807376 11.189345 5.703207 13.117344 12.554712 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893013 4.128592 4.767422 4.172084 5.124041 35 H 4.569123 3.844843 4.088380 5.589677 4.998902 36 H 3.378501 2.996093 5.344813 4.159300 3.841982 37 H 4.550115 4.626078 4.298221 5.510570 5.572313 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681451 4.797785 7.083151 4.371909 5.362610 43 H 7.574301 8.336877 2.219292 8.914748 9.587477 44 H 5.783231 4.907161 7.943565 6.353988 5.546868 45 H 9.253761 9.553598 2.745244 10.621340 10.892347 46 H 7.341397 6.612893 2.665625 8.600290 7.974761 47 H 11.254621 11.183737 4.657330 12.621732 12.560745 48 H 9.765423 8.823587 4.628496 10.997370 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792447 2.540159 9.803150 0.000000 25 C 2.088318 7.661291 5.630090 7.918536 0.000000 26 C 8.851376 3.032192 11.106276 1.402987 9.050901 27 C 7.930080 3.775239 9.758722 1.402678 7.698234 28 C 9.879649 4.415258 12.209358 2.425239 9.864262 29 C 9.060528 4.958138 10.992456 2.425382 8.634678 30 C 9.979893 5.222074 12.164123 2.803842 9.679808 31 C 11.201504 6.627848 13.434239 4.233171 10.749997 32 H 4.947335 4.214904 4.833762 5.688161 6.037779 33 H 3.205686 3.820982 6.133926 4.623975 3.869279 34 H 2.649135 4.593440 5.115243 6.025267 4.136433 35 H 6.397499 4.862028 5.743176 4.889227 6.516801 36 H 6.149961 5.780856 4.329908 6.392617 6.577044 37 H 7.006402 4.633981 5.940665 5.357952 7.590262 38 H 3.680799 5.665396 5.137792 5.606098 3.147279 39 H 4.697101 7.280222 3.374801 7.422251 4.300537 40 H 5.026396 8.506837 2.162106 9.978846 6.313534 41 H 5.784526 9.435142 2.144341 9.843349 5.558590 42 H 1.081201 6.936452 5.155695 8.182319 3.147903 43 H 7.607421 1.080565 9.819371 2.949652 8.467675 44 H 3.133651 8.481637 6.222729 8.482686 1.081334 45 H 9.022637 2.737010 11.352028 2.164310 9.449676 46 H 7.309966 4.035904 8.850441 2.145746 6.970425 47 H 10.742396 5.077365 13.201399 3.408886 10.787353 48 H 9.372491 5.899547 11.143881 3.409092 8.716701 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076997 7.516408 8.392071 33 H 5.716614 4.913649 6.811570 6.150903 7.004305 34 H 7.061211 6.471591 8.276093 7.777669 8.598576 35 H 6.222056 4.681328 7.161937 5.866664 7.015298 36 H 7.683688 6.360630 8.741676 7.599559 8.710866 37 H 6.510957 5.556105 7.609417 6.806615 7.744248 38 H 6.936639 5.244646 7.785589 6.317969 7.521584 39 H 8.811551 7.019145 9.696231 8.094239 9.382618 40 H 11.148402 10.234065 12.384021 11.564576 12.581119 41 H 11.224396 9.493884 12.157797 10.573600 11.867259 42 H 9.172651 8.482700 10.282010 9.669649 10.513944 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613592 8.111355 10.314269 8.924572 10.002769 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320148 3.263548 0.000000 34 H 9.958578 2.611847 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737530 0.000000 36 H 9.989865 2.501010 4.711165 4.534436 1.776647 37 H 9.054059 2.479002 4.849972 4.878904 1.774639 38 H 8.686692 4.034336 2.585391 3.458180 3.474122 39 H 10.530980 4.299394 4.528266 4.585513 3.528662 40 H 13.938369 4.494637 6.149186 4.652194 6.463429 41 H 13.012008 5.787590 6.604601 6.125178 5.557262 42 H 11.782190 4.908987 3.592256 2.550534 6.832419 43 H 6.639451 5.148674 4.663677 5.376071 5.918428 44 H 10.974770 6.969643 4.762682 5.188529 7.113230 45 H 4.582564 6.843817 5.922725 7.083094 6.687648 46 H 4.600573 5.566147 4.424485 5.963711 3.823697 47 H 2.673619 8.956553 7.701466 9.117129 8.181567 48 H 2.675608 8.044564 6.640966 8.301176 6.083936 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968740 6.161686 6.061821 4.950633 0.000000 41 H 4.505103 6.273833 4.788153 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360222 4.660055 43 H 6.816811 5.595018 6.660495 8.341607 9.345370 44 H 7.260884 8.336727 3.672704 4.689562 7.132966 45 H 7.995278 6.722476 7.465083 9.317528 11.187420 46 H 5.528217 4.943665 4.332796 5.999794 9.475940 47 H 9.728075 8.523245 8.816518 10.754361 13.287978 48 H 7.844799 7.220407 6.403089 8.068148 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480482 7.601262 0.000000 44 H 5.831088 4.164493 9.289952 0.000000 45 H 11.663237 9.220860 2.266870 10.095211 0.000000 46 H 8.473803 7.927316 4.788890 7.359028 4.295808 47 H 13.209492 11.097346 4.713985 11.244230 2.455381 48 H 10.516989 10.071896 6.344091 8.886235 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707742013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000344 -0.000001398 -0.000000934 2 9 0.000000165 -0.000001109 -0.000000288 3 9 -0.000000083 0.000000410 -0.000000065 4 8 -0.000000032 0.000000562 0.000000248 5 7 -0.000000211 -0.000000432 0.000001459 6 7 0.000000238 -0.000000020 -0.000000695 7 7 -0.000000027 0.000000180 0.000001439 8 7 -0.000000079 -0.000000771 0.000002409 9 7 -0.000000183 0.000001272 -0.000000035 10 6 -0.000000082 -0.000000028 -0.000000006 11 6 0.000000017 -0.000000188 -0.000000803 12 6 0.000000081 -0.000000713 0.000000561 13 6 -0.000000054 0.000000080 0.000000055 14 6 0.000000023 0.000000432 -0.000001245 15 6 -0.000000023 -0.000000451 -0.000000568 16 6 0.000000036 -0.000000422 -0.000000215 17 6 -0.000000029 0.000000782 0.000000230 18 6 0.000000219 -0.000000492 -0.000000538 19 6 0.000000121 -0.000000355 -0.000000159 20 6 -0.000000153 0.000000901 0.000000084 21 6 -0.000000139 -0.000000714 0.000001661 22 6 0.000000162 -0.000001104 -0.000000890 23 6 -0.000000031 0.000000293 0.000000115 24 6 0.000000066 -0.000000093 -0.000000544 25 6 -0.000000262 0.000000103 0.000002304 26 6 -0.000000058 -0.000000444 -0.000000645 27 6 -0.000000051 0.000000572 -0.000000217 28 6 0.000000010 -0.000000163 -0.000000276 29 6 -0.000000323 0.000000952 -0.000000266 30 6 -0.000000154 0.000000618 -0.000000316 31 6 0.000000171 0.000001078 -0.000000256 32 1 0.000000206 -0.000000618 -0.000000908 33 1 0.000000080 -0.000000628 0.000000626 34 1 0.000000100 -0.000001119 0.000000405 35 1 -0.000000013 0.000000898 -0.000001083 36 1 0.000000040 0.000000642 -0.000001253 37 1 0.000000120 0.000000292 -0.000001787 38 1 -0.000000196 0.000000714 0.000000788 39 1 -0.000000182 0.000001221 0.000000242 40 1 0.000000145 -0.000000801 -0.000000304 41 1 -0.000000217 0.000001419 0.000000199 42 1 0.000000105 -0.000001361 0.000001440 43 1 0.000000246 -0.000001579 -0.000000946 44 1 -0.000000284 0.000000472 0.000002637 45 1 0.000000233 -0.000000946 -0.000000828 46 1 -0.000000067 0.000000875 -0.000000238 47 1 0.000000175 -0.000000337 -0.000000558 48 1 -0.000000173 0.000001518 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000054 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 4.09D-11 DEPred=-7.33D-12 R=-5.58D+00 Trust test=-5.58D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00215 0.00302 0.00352 0.00529 Eigenvalues --- 0.00614 0.00975 0.01308 0.01410 0.01488 Eigenvalues --- 0.01797 0.01908 0.01983 0.02051 0.02063 Eigenvalues --- 0.02126 0.02131 0.02156 0.02165 0.02174 Eigenvalues --- 0.02183 0.02199 0.02202 0.02225 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02285 0.02364 Eigenvalues --- 0.02478 0.02509 0.02594 0.02892 0.03909 Eigenvalues --- 0.04879 0.04927 0.05525 0.05612 0.05683 Eigenvalues --- 0.05698 0.05846 0.06173 0.06546 0.06731 Eigenvalues --- 0.06952 0.08233 0.08360 0.09345 0.12524 Eigenvalues --- 0.14669 0.15059 0.15459 0.15974 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16017 Eigenvalues --- 0.16052 0.16092 0.16219 0.16872 0.17750 Eigenvalues --- 0.17818 0.18786 0.20055 0.22035 0.22194 Eigenvalues --- 0.22725 0.22856 0.23314 0.24038 0.24097 Eigenvalues --- 0.24449 0.24638 0.24799 0.24950 0.25038 Eigenvalues --- 0.25092 0.25770 0.25836 0.26435 0.27170 Eigenvalues --- 0.27381 0.28455 0.29380 0.30551 0.30819 Eigenvalues --- 0.32423 0.33042 0.33647 0.34443 0.34494 Eigenvalues --- 0.34542 0.34585 0.34812 0.34998 0.35218 Eigenvalues --- 0.35397 0.35421 0.35480 0.35501 0.35550 Eigenvalues --- 0.35578 0.35641 0.35721 0.36011 0.36034 Eigenvalues --- 0.36255 0.41438 0.41948 0.42463 0.42877 Eigenvalues --- 0.43131 0.44651 0.45077 0.45577 0.46353 Eigenvalues --- 0.46639 0.47128 0.47518 0.47558 0.47730 Eigenvalues --- 0.48387 0.48785 0.49555 0.50397 0.52552 Eigenvalues --- 0.53275 0.54371 0.55723 0.56671 0.61074 Eigenvalues --- 0.63557 0.67488 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.37515788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33119 0.66881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 0.00000 2.59568 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.774523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730747 2.573135 2 9 0 -3.567916 -1.090234 1.752931 3 9 0 -7.014348 -1.105426 -1.411756 4 8 0 -0.869918 0.259118 -1.274027 5 7 0 -2.106307 2.040716 0.703481 6 7 0 1.543502 -1.027870 0.242233 7 7 0 -1.797459 2.734073 -0.414087 8 7 0 -3.462432 3.760856 0.708596 9 7 0 8.630857 0.988201 -1.660697 10 6 0 -1.555183 -0.221017 -0.146505 11 6 0 -0.890259 -1.574980 0.260689 12 6 0 -1.417050 0.802582 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529805 -0.933117 15 6 0 0.472516 -1.397058 0.874956 16 6 0 -3.968320 -0.881654 0.476790 17 6 0 -3.517374 -0.273631 -1.770357 18 6 0 2.644712 -0.978638 1.067317 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851176 -0.484631 -2.105997 21 6 0 -3.101088 2.664942 1.355268 22 6 0 2.396620 -1.327555 2.372469 23 6 0 -5.725535 -0.896829 -1.112145 24 6 0 3.938126 -0.566813 0.502324 25 6 0 -2.640841 3.753588 -0.366387 26 6 0 5.121913 -0.608990 1.254152 27 6 0 3.997751 -0.117091 -0.824967 28 6 0 6.328518 -0.209941 0.703451 29 6 0 5.199917 0.283644 -1.386349 30 6 0 6.375433 0.240842 -0.624069 31 6 0 7.618765 0.652831 -1.196238 32 1 0 -1.537150 -2.017065 1.025087 33 1 0 -0.355838 1.022709 1.147673 34 1 0 -1.831617 0.413286 1.935267 35 1 0 -0.144041 -2.117015 -1.697067 36 1 0 -1.793260 -2.690970 -1.369764 37 1 0 -0.407322 -3.496453 -0.612089 38 1 0 -1.048426 1.217792 -1.335573 39 1 0 -2.809546 0.040317 -2.529203 40 1 0 -5.992640 -1.428038 0.966598 41 1 0 -5.212718 -0.335076 -3.117052 42 1 0 -3.517942 2.295156 2.281812 43 1 0 3.079459 -1.364561 3.209119 44 1 0 -2.653858 4.514882 -1.134205 45 1 0 5.107760 -0.963815 2.279565 46 1 0 3.082837 -0.086492 -1.406077 47 1 0 7.238773 -0.247436 1.292409 48 1 0 5.236076 0.631690 -2.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330355 8.716564 3.127295 4.790624 7 N 5.942565 4.738756 6.553855 2.779430 1.350959 8 N 7.164024 4.963349 6.386916 4.786867 2.190430 9 N 9.355744 12.836776 15.786629 9.536550 11.044628 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113990 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972929 4.400744 5.641015 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965349 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146332 5.865759 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191808 6.585958 25 C 7.083207 5.367829 6.620451 4.021356 2.089085 26 C 4.708440 8.717425 12.435527 6.561046 7.718247 27 C 4.974110 8.051825 11.071922 4.902794 6.652204 28 C 6.082935 9.990783 13.539131 7.479834 8.729933 29 C 6.292520 9.413688 12.293024 6.070924 7.799718 30 C 6.769716 10.309806 13.480324 7.274469 8.771651 31 C 8.195134 11.699474 14.739942 8.498164 10.005607 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289648 3.892083 7.444151 2.590749 2.073110 34 H 3.410934 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950240 2.520292 5.186507 36 H 4.785721 3.932300 5.456691 3.092692 5.175442 37 H 3.819363 4.623047 7.071724 3.841415 5.939488 38 H 5.213686 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869567 3.426818 6.118109 4.878676 2.132741 43 H 2.448619 6.810531 11.104259 6.191325 6.690762 44 H 8.018330 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692565 12.672466 7.060893 7.972076 46 H 4.900067 7.430972 10.148467 3.970031 5.991866 47 H 6.784564 10.849282 14.532725 8.520214 9.639138 48 H 7.115455 9.891042 12.413441 6.222531 8.100013 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646684 12.631263 0.000000 10 C 3.225519 2.977055 4.497122 10.368722 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428180 4.405818 11.816219 1.535060 14 C 3.024785 5.381841 7.023776 10.095915 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518748 4.310427 4.675741 12.915281 2.578405 17 C 5.498351 3.720734 4.735537 12.214080 2.547520 18 C 1.376899 5.975924 7.738778 6.866182 4.436943 19 C 6.849913 5.235663 5.228205 14.214391 3.868260 20 C 6.833827 4.748452 5.279649 13.569551 3.843523 21 C 6.037212 2.198828 1.322792 12.228902 3.601931 22 C 2.314201 6.469314 7.936554 7.777844 4.815226 23 C 7.395296 5.394489 5.489149 14.490005 4.333707 24 C 2.452437 6.680764 8.575520 5.396151 5.542292 25 C 6.382906 1.324002 1.353016 11.677919 4.126075 26 C 3.742254 7.863638 9.648013 4.833224 6.833445 27 C 2.826973 6.471663 8.546615 4.835885 5.595194 28 C 4.876281 8.714793 10.565508 3.510769 7.929394 29 C 4.212093 7.477511 9.566404 3.513263 6.886456 30 C 5.070274 8.547308 10.533285 2.592311 7.958395 31 C 6.465507 9.675154 11.665382 1.162981 9.275067 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938059 2.728761 4.164272 9.415350 2.158745 34 H 4.041624 3.302527 3.920523 11.078125 2.193748 35 H 2.791939 5.283265 7.165773 9.308196 2.826725 36 H 4.061824 5.508578 6.980815 11.058171 2.766534 37 H 3.260288 6.386795 7.984137 10.143982 3.501833 38 H 3.774991 1.925953 4.058723 9.687462 1.934130 39 H 5.269811 3.571324 4.975139 11.512411 2.705360 40 H 7.581442 6.068690 5.778680 15.052825 4.731482 41 H 7.577023 5.328198 5.871605 13.982725 4.713250 42 H 6.389101 3.228093 2.150899 12.839191 4.010022 43 H 3.357817 7.328762 8.678643 7.750394 5.835050 44 H 7.087631 2.103157 2.149015 11.834672 4.960986 45 H 4.105942 8.283247 9.911541 5.634558 7.129682 46 H 2.443905 5.723366 7.881273 5.656883 4.807894 47 H 5.843634 9.667214 11.442160 3.490778 8.910939 48 H 4.841598 7.608381 9.757147 3.495431 7.210176 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674546 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550335 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169790 6.694211 8.339656 6.602530 4.730934 27 C 5.215048 5.789302 7.050700 5.375162 4.117687 28 C 7.360035 7.817300 9.441141 7.677037 5.977577 29 C 6.577040 7.055061 8.319622 6.646147 5.503325 30 C 7.541239 7.980817 9.438550 7.701964 6.306682 31 C 8.915675 9.301369 10.737037 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927146 6.401562 5.615643 43 H 4.949361 5.456334 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358113 6.878725 8.610585 6.908389 4.862727 46 H 4.558420 5.182136 6.200696 4.615531 3.706005 47 H 8.301082 8.724001 10.427179 8.651753 6.875910 48 H 7.039286 7.482017 8.566473 6.976521 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809759 4.518635 4.996295 22 C 6.656192 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168529 25 C 4.894754 4.354072 7.237855 5.569222 5.086681 26 C 9.127484 9.159552 2.511588 10.493202 10.524664 27 C 8.107862 7.575974 2.480669 9.411109 8.948722 28 C 10.321214 10.152112 3.780704 11.679791 11.530568 29 C 9.427926 8.743523 3.760706 10.714192 10.106068 30 C 10.462559 9.972277 4.273898 11.786863 11.347210 31 C 11.807379 11.189349 5.703208 13.117347 12.554716 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844843 4.088381 5.589678 4.998902 36 H 3.378502 2.996093 5.344813 4.159300 3.841982 37 H 4.550115 4.626078 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797785 7.083151 4.371908 5.362611 43 H 7.574300 8.336877 2.219292 8.914747 9.587476 44 H 5.783227 4.907159 7.943570 6.353983 5.546865 45 H 9.253755 9.553594 2.745245 10.621335 10.892344 46 H 7.341409 6.612904 2.665625 8.600300 7.974770 47 H 11.254617 11.183735 4.657330 12.621729 12.560743 48 H 9.765434 8.823597 4.628496 10.997379 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792452 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630086 7.918545 0.000000 26 C 8.851362 3.032192 11.106275 1.402987 9.050889 27 C 7.930111 3.775241 9.758727 1.402679 7.698271 28 C 9.879641 4.415258 12.209357 2.425239 9.864255 29 C 9.060559 4.958140 10.992462 2.425382 8.634717 30 C 9.979905 5.222075 12.164126 2.803843 9.679824 31 C 11.201519 6.627850 13.434242 4.233172 10.750017 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820981 6.133926 4.623980 3.869279 34 H 2.649134 4.593438 5.115244 6.025269 4.136432 35 H 6.397499 4.862029 5.743176 4.889226 6.516802 36 H 6.149960 5.780856 4.329908 6.392616 6.577043 37 H 7.006402 4.633982 5.940665 5.357950 7.590263 38 H 3.680800 5.665396 5.137791 5.606102 3.147280 39 H 4.697102 7.280222 3.374801 7.422254 4.300537 40 H 5.026393 8.506836 2.162106 9.978847 6.313530 41 H 5.784526 9.435141 2.144341 9.843350 5.558587 42 H 1.081201 6.936448 5.155694 8.182323 3.147902 43 H 7.607419 1.080565 9.819370 2.949653 8.467676 44 H 3.133651 8.481637 6.222724 8.482695 1.081334 45 H 9.022605 2.737008 11.352025 2.164310 9.449644 46 H 7.310016 4.035906 8.850449 2.145746 6.970485 47 H 10.742375 5.077364 13.201397 3.408886 10.787334 48 H 9.372538 5.899549 11.143889 3.409092 8.716760 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716601 4.913674 6.811562 6.150927 7.004313 34 H 7.061200 6.471610 8.276086 7.777687 8.598582 35 H 6.222065 4.681313 7.161944 5.866651 7.015295 36 H 7.683696 6.360618 8.741682 7.599548 8.710863 37 H 6.510970 5.556084 7.609425 6.806595 7.744242 38 H 6.936633 5.244667 7.785586 6.317990 7.521593 39 H 8.811550 7.019152 9.696231 8.094247 9.382622 40 H 11.148399 10.234071 12.384020 11.564582 12.581122 41 H 11.224395 9.493889 12.157798 10.573605 11.867262 42 H 9.172636 8.482728 10.282000 9.669678 10.513955 43 H 2.926500 4.321261 4.262383 5.322711 5.304158 44 H 9.613580 8.111394 10.314263 8.924614 10.002788 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263548 0.000000 34 H 9.958585 2.611847 1.780343 0.000000 35 H 8.257362 3.059554 4.242083 4.737530 0.000000 36 H 9.989861 2.501010 4.711165 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686702 4.034336 2.585391 3.458181 3.474123 39 H 10.530985 4.299394 4.528266 4.585514 3.528662 40 H 13.938372 4.494637 6.149186 4.652194 6.463429 41 H 13.012012 5.787591 6.604601 6.125179 5.557262 42 H 11.782203 4.908986 3.592255 2.550534 6.832419 43 H 6.639453 5.148673 4.663677 5.376068 5.918429 44 H 10.974792 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843821 5.922698 7.083071 6.687666 46 H 4.600573 5.566143 4.424528 5.963741 3.823668 47 H 2.673619 8.956555 7.701450 9.117115 8.181578 48 H 2.675608 8.044561 6.641000 8.301202 6.083914 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431613 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182852 4.510511 5.360223 4.660053 43 H 6.816811 5.595019 6.660496 8.341607 9.345368 44 H 7.260883 8.336728 3.672706 4.689562 7.132961 45 H 7.995295 6.722503 7.465069 9.317524 11.187415 46 H 5.528195 4.943628 4.332835 5.999806 9.475949 47 H 9.728085 8.523261 8.816510 10.754359 13.287974 48 H 7.844781 7.220377 6.403121 8.068159 11.905889 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831084 4.164493 9.289954 0.000000 45 H 11.663235 9.220826 2.266864 10.095180 0.000000 46 H 8.473810 7.927361 4.788894 7.359091 4.295808 47 H 13.209491 11.097325 4.713983 11.244211 2.455380 48 H 10.516996 10.071940 6.344095 8.886299 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705680958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3257 509. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2261 2099. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000209 -0.000001366 -0.000000917 2 9 0.000000180 -0.000001115 -0.000000254 3 9 -0.000000028 0.000000419 -0.000000035 4 8 -0.000000120 0.000000647 0.000000260 5 7 0.000000031 -0.000000462 0.000001164 6 7 -0.000000029 -0.000000111 -0.000000521 7 7 -0.000000232 0.000000115 0.000001737 8 7 -0.000000181 -0.000000428 0.000002241 9 7 -0.000000200 0.000001270 -0.000000018 10 6 0.000000040 0.000000021 0.000000054 11 6 0.000000134 -0.000000198 -0.000000689 12 6 0.000000029 -0.000000566 0.000000577 13 6 0.000000029 0.000000109 -0.000000015 14 6 0.000000056 0.000000461 -0.000001243 15 6 0.000000196 -0.000000402 -0.000000822 16 6 0.000000079 -0.000000453 -0.000000102 17 6 -0.000000166 0.000000773 0.000000098 18 6 0.000000091 -0.000000439 -0.000000753 19 6 0.000000002 -0.000000366 -0.000000195 20 6 -0.000000126 0.000000883 0.000000163 21 6 0.000000014 -0.000000961 0.000001710 22 6 0.000000250 -0.000001153 -0.000000819 23 6 -0.000000031 0.000000330 -0.000000068 24 6 0.000000054 -0.000000099 -0.000000519 25 6 -0.000000143 -0.000000001 0.000002233 26 6 0.000000147 -0.000000430 -0.000000660 27 6 -0.000000060 0.000000625 -0.000000301 28 6 0.000000062 -0.000000087 -0.000000536 29 6 -0.000000108 0.000000986 -0.000000165 30 6 -0.000000095 0.000000601 -0.000000222 31 6 -0.000000072 0.000001002 -0.000000166 32 1 0.000000159 -0.000000631 -0.000000919 33 1 -0.000000001 -0.000000650 0.000000619 34 1 0.000000111 -0.000001128 0.000000405 35 1 -0.000000033 0.000000883 -0.000001066 36 1 0.000000019 0.000000634 -0.000001266 37 1 0.000000115 0.000000299 -0.000001793 38 1 -0.000000152 0.000000631 0.000000774 39 1 -0.000000187 0.000001206 0.000000284 40 1 0.000000132 -0.000000806 -0.000000276 41 1 -0.000000198 0.000001408 0.000000258 42 1 0.000000019 -0.000001404 0.000001579 43 1 0.000000312 -0.000001581 -0.000000863 44 1 -0.000000303 0.000000480 0.000002651 45 1 0.000000203 -0.000001007 -0.000000813 46 1 -0.000000096 0.000000897 -0.000000208 47 1 0.000000093 -0.000000372 -0.000000606 48 1 -0.000000202 0.000001536 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000024 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 68 DE= -3.91D-11 DEPred=-1.77D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00277 0.00289 0.00363 0.00514 Eigenvalues --- 0.00569 0.00972 0.01290 0.01410 0.01488 Eigenvalues --- 0.01798 0.01905 0.01964 0.02050 0.02063 Eigenvalues --- 0.02126 0.02131 0.02154 0.02162 0.02174 Eigenvalues --- 0.02182 0.02196 0.02202 0.02221 0.02233 Eigenvalues --- 0.02245 0.02263 0.02269 0.02285 0.02359 Eigenvalues --- 0.02478 0.02510 0.02591 0.02891 0.03887 Eigenvalues --- 0.04842 0.04901 0.05525 0.05608 0.05681 Eigenvalues --- 0.05700 0.05855 0.06198 0.06538 0.06702 Eigenvalues --- 0.06953 0.08196 0.08353 0.09333 0.12390 Eigenvalues --- 0.14526 0.14934 0.15446 0.15972 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16017 Eigenvalues --- 0.16052 0.16088 0.16211 0.16856 0.17746 Eigenvalues --- 0.17797 0.18792 0.20227 0.22036 0.22198 Eigenvalues --- 0.22729 0.22843 0.23230 0.23949 0.24100 Eigenvalues --- 0.24343 0.24638 0.24815 0.24952 0.25043 Eigenvalues --- 0.25089 0.25776 0.25829 0.26360 0.27153 Eigenvalues --- 0.27364 0.28441 0.29396 0.30539 0.30769 Eigenvalues --- 0.32379 0.33082 0.33671 0.34443 0.34490 Eigenvalues --- 0.34537 0.34544 0.34815 0.34898 0.35189 Eigenvalues --- 0.35397 0.35422 0.35477 0.35487 0.35535 Eigenvalues --- 0.35581 0.35643 0.35715 0.36014 0.36060 Eigenvalues --- 0.36293 0.41344 0.41711 0.42429 0.42844 Eigenvalues --- 0.43150 0.44652 0.44931 0.45573 0.46315 Eigenvalues --- 0.46654 0.47004 0.47499 0.47545 0.47642 Eigenvalues --- 0.48379 0.48734 0.49533 0.50398 0.52251 Eigenvalues --- 0.53189 0.54268 0.55495 0.56637 0.60978 Eigenvalues --- 0.63583 0.67453 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.81138425D-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: 0.67170 0.32830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 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-3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 -0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 -0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 -0.00000 0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 -0.00000 0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 -0.00000 -0.00000 -0.00000 3.13120 D112 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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=-2.611625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730742 2.573137 2 9 0 -3.567917 -1.090233 1.752931 3 9 0 -7.014346 -1.105430 -1.411759 4 8 0 -0.869917 0.259119 -1.274025 5 7 0 -2.106309 2.040717 0.703481 6 7 0 1.543502 -1.027869 0.242235 7 7 0 -1.797460 2.734074 -0.414088 8 7 0 -3.462437 3.760855 0.708592 9 7 0 8.630857 0.988198 -1.660700 10 6 0 -1.555183 -0.221016 -0.146503 11 6 0 -0.890258 -1.574978 0.260692 12 6 0 -1.417052 0.802584 1.005376 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804277 -2.529805 -0.933113 15 6 0 0.472516 -1.397056 0.874959 16 6 0 -3.968320 -0.881654 0.476789 17 6 0 -3.517373 -0.273632 -1.770357 18 6 0 2.644712 -0.978637 1.067318 19 6 0 -5.305812 -1.104435 0.193776 20 6 0 -4.851174 -0.484633 -2.105998 21 6 0 -3.101093 2.664942 1.355265 22 6 0 2.396621 -1.327552 2.372471 23 6 0 -5.725534 -0.896831 -1.112147 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640844 3.753588 -0.366389 26 6 0 5.121915 -0.609002 1.254148 27 6 0 3.997750 -0.117081 -0.824964 28 6 0 6.328521 -0.209953 0.703446 29 6 0 5.199915 0.283653 -1.386346 30 6 0 6.375434 0.240840 -0.624070 31 6 0 7.618765 0.652829 -1.196240 32 1 0 -1.537150 -2.017063 1.025091 33 1 0 -0.355840 1.022711 1.147675 34 1 0 -1.831620 0.413288 1.935268 35 1 0 -0.144041 -2.117015 -1.697064 36 1 0 -1.793259 -2.690971 -1.369759 37 1 0 -0.407320 -3.496452 -0.612084 38 1 0 -1.048425 1.217792 -1.335572 39 1 0 -2.809544 0.040316 -2.529202 40 1 0 -5.992640 -1.428040 0.966596 41 1 0 -5.212716 -0.335080 -3.117054 42 1 0 -3.517948 2.295156 2.281809 43 1 0 3.079460 -1.364555 3.209121 44 1 0 -2.653860 4.514882 -1.134208 45 1 0 5.107764 -0.963835 2.279558 46 1 0 3.082833 -0.086473 -1.406071 47 1 0 7.238777 -0.247457 1.292401 48 1 0 5.236072 0.631708 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127295 4.790625 7 N 5.942565 4.738756 6.553856 2.779430 1.350959 8 N 7.164025 4.963348 6.386914 4.786866 2.190430 9 N 9.355744 12.836777 15.786628 9.536550 11.044632 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641018 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804919 6.098006 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146331 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627496 11.131509 5.191808 6.585962 25 C 7.083207 5.367829 6.620451 4.021356 2.089085 26 C 4.708440 8.717429 12.435527 6.561047 7.718256 27 C 4.974110 8.051825 11.071920 4.902791 6.652200 28 C 6.082935 9.990786 13.539131 7.479835 8.729941 29 C 6.292520 9.413688 12.293022 6.070921 7.799716 30 C 6.769716 10.309807 13.480323 7.274468 8.771654 31 C 8.195134 11.699476 14.739941 8.498164 10.005611 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289648 3.892083 7.444151 2.590749 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967864 6.950237 2.520292 5.186507 36 H 4.785721 3.932298 5.456689 3.092694 5.175442 37 H 3.819363 4.623046 7.071722 3.841416 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426816 6.118106 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191324 6.690763 44 H 8.018330 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692570 12.672467 7.060895 7.972089 46 H 4.900067 7.430970 10.148465 3.970026 5.991857 47 H 6.784565 10.849286 14.532726 8.520216 9.639150 48 H 7.115454 9.891041 12.413438 6.222527 8.100007 6 7 8 9 10 6 N 0.000000 7 N 5.073954 0.000000 8 N 6.943255 2.255401 0.000000 9 N 7.610275 10.646687 12.631268 0.000000 10 C 3.225520 2.977055 4.497122 10.368722 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397254 1.547147 13 C 4.669055 3.428181 4.405816 11.816219 1.535060 14 C 3.024784 5.381842 7.023775 10.095914 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518748 4.310428 4.675740 12.915281 2.578405 17 C 5.498350 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975925 7.738781 6.866182 4.436944 19 C 6.849913 5.235664 5.228204 14.214392 3.868260 20 C 6.833826 4.748453 5.279648 13.569550 3.843523 21 C 6.037214 2.198828 1.322792 12.228907 3.601930 22 C 2.314201 6.469315 7.936557 7.777844 4.815227 23 C 7.395296 5.394490 5.489148 14.490004 4.333707 24 C 2.452437 6.680766 8.575524 5.396151 5.542293 25 C 6.382908 1.324001 1.353016 11.677922 4.126074 26 C 3.742253 7.863646 9.648025 4.833224 6.833447 27 C 2.826974 6.471659 8.546611 4.835885 5.595192 28 C 4.876281 8.714801 10.565520 3.510770 7.929396 29 C 4.212093 7.477508 9.566402 3.513263 6.886455 30 C 5.070274 8.547310 10.533290 2.592311 7.958396 31 C 6.465507 9.675156 11.665387 1.162981 9.275068 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938061 2.728761 4.164273 9.415354 2.158745 34 H 4.041626 3.302527 3.920523 11.078128 2.193748 35 H 2.791938 5.283265 7.165772 9.308196 2.826725 36 H 4.061823 5.508579 6.980813 11.058170 2.766534 37 H 3.260287 6.386795 7.984136 10.143980 3.501833 38 H 3.774991 1.925953 4.058722 9.687463 1.934130 39 H 5.269810 3.571324 4.975138 11.512409 2.705360 40 H 7.581443 6.068691 5.778679 15.052826 4.731482 41 H 7.577021 5.328198 5.871603 13.982723 4.713250 42 H 6.389103 3.228093 2.150899 12.839198 4.010022 43 H 3.357817 7.328762 8.678646 7.750394 5.835050 44 H 7.087632 2.103157 2.149015 11.834675 4.960986 45 H 4.105941 8.283259 9.911558 5.634558 7.129686 46 H 2.443906 5.723354 7.881262 5.656883 4.807890 47 H 5.843634 9.667224 11.442176 3.490778 8.910942 48 H 4.841598 7.608372 9.757139 3.495431 7.210173 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626593 4.917213 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550338 7.042415 5.329560 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694218 8.339658 6.602526 4.730933 27 C 5.215049 5.789301 7.050698 5.375164 4.117687 28 C 7.360034 7.817307 9.441143 7.677034 5.977577 29 C 6.577041 7.055061 8.319620 6.646149 5.503325 30 C 7.541239 7.980820 9.438550 7.701963 6.306682 31 C 8.915675 9.301372 10.737037 9.008109 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878735 8.610588 6.908382 4.862726 46 H 4.558421 5.182129 6.200693 4.615537 3.706006 47 H 8.301082 8.724010 10.427182 8.651748 6.875909 48 H 7.039287 7.482013 8.566470 6.976525 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310223 6.809762 4.518634 4.996293 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264699 9.168528 25 C 4.894754 4.354071 7.237857 5.569222 5.086681 26 C 9.127487 9.159553 2.511587 10.493204 10.524664 27 C 8.107861 7.575971 2.480669 9.411108 8.948720 28 C 10.321216 10.152112 3.780704 11.679793 11.530568 29 C 9.427925 8.743520 3.760706 10.714190 10.106065 30 C 10.462559 9.972276 4.273898 11.786863 11.347209 31 C 11.807380 11.189348 5.703208 13.117348 12.554715 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172084 5.124041 35 H 4.569121 3.844841 4.088380 5.589675 4.998900 36 H 3.378500 2.996093 5.344813 4.159298 3.841981 37 H 4.550114 4.626077 4.298219 5.510569 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797783 7.083156 4.371906 5.362608 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783227 4.907159 7.943571 6.353984 5.546865 45 H 9.253758 9.553595 2.745245 10.621338 10.892345 46 H 7.341406 6.612901 2.665625 8.600298 7.974766 47 H 11.254620 11.183735 4.657330 12.621731 12.560744 48 H 9.765432 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792456 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630086 7.918547 0.000000 26 C 8.851373 3.032192 11.106275 1.402987 9.050898 27 C 7.930108 3.775240 9.758726 1.402679 7.698266 28 C 9.879652 4.415258 12.209358 2.425239 9.864265 29 C 9.060558 4.958139 10.992460 2.425382 8.634713 30 C 9.979910 5.222074 12.164125 2.803843 9.679828 31 C 11.201524 6.627849 13.434241 4.233172 10.750020 32 H 4.947333 4.214904 4.833763 5.688160 6.037778 33 H 3.205687 3.820982 6.133926 4.623984 3.869279 34 H 2.649134 4.593440 5.115244 6.025272 4.136432 35 H 6.397499 4.862029 5.743174 4.889225 6.516802 36 H 6.149959 5.780856 4.329906 6.392615 6.577043 37 H 7.006401 4.633982 5.940664 5.357948 7.590262 38 H 3.680800 5.665395 5.137791 5.606103 3.147280 39 H 4.697100 7.280221 3.374801 7.422252 4.300536 40 H 5.026392 8.506838 2.162106 9.978847 6.313530 41 H 5.784524 9.435141 2.144341 9.843349 5.558587 42 H 1.081201 6.936452 5.155692 8.182328 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481638 6.222725 8.482697 1.081334 45 H 9.022621 2.737009 11.352026 2.164310 9.449659 46 H 7.310007 4.035906 8.850446 2.145746 6.970473 47 H 10.742390 5.077364 13.201398 3.408886 10.787347 48 H 9.372532 5.899548 11.143886 3.409092 8.716751 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716610 4.913673 6.811570 6.150926 7.004317 34 H 7.061208 6.471609 8.276093 7.777687 8.598586 35 H 6.222061 4.681316 7.161940 5.866653 7.015294 36 H 7.683692 6.360621 8.741679 7.599550 8.710862 37 H 6.510963 5.556088 7.609419 6.806598 7.744240 38 H 6.936637 5.244663 7.785589 6.317987 7.521593 39 H 8.811550 7.019149 9.696231 8.094244 9.382620 40 H 11.148401 10.234070 12.384022 11.564581 12.581122 41 H 11.224395 9.493886 12.157797 10.573602 11.867260 42 H 9.172648 8.482726 10.282012 9.669677 10.513961 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613590 8.111389 10.314272 8.924610 10.002791 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320161 3.263548 0.000000 34 H 9.958589 2.611846 1.780343 0.000000 35 H 8.257361 3.059554 4.242085 4.737530 0.000000 36 H 9.989860 2.501010 4.711166 4.534435 1.776647 37 H 9.054050 2.479002 4.849973 4.878904 1.774639 38 H 8.686702 4.034336 2.585391 3.458180 3.474123 39 H 10.530983 4.299395 4.528266 4.585514 3.528660 40 H 13.938372 4.494637 6.149185 4.652194 6.463427 41 H 13.012009 5.787591 6.604601 6.125179 5.557260 42 H 11.782209 4.908985 3.592256 2.550534 6.832418 43 H 6.639453 5.148674 4.663677 5.376071 5.918429 44 H 10.974795 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843819 5.922711 7.083082 6.687660 46 H 4.600573 5.566144 4.424521 5.963736 3.823675 47 H 2.673619 8.956554 7.701460 9.117125 8.181574 48 H 2.675608 8.044562 6.640996 8.301200 6.083919 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685590 2.431614 0.000000 40 H 4.968737 6.161684 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416383 7.182851 4.510510 5.360221 4.660051 43 H 6.816811 5.595018 6.660495 8.341606 9.345371 44 H 7.260883 8.336728 3.672705 4.689561 7.132962 45 H 7.995289 6.722492 7.465074 9.317525 11.187419 46 H 5.528201 4.943637 4.332826 5.999801 9.475947 47 H 9.728080 8.523253 8.816515 10.754359 13.287977 48 H 7.844785 7.220382 6.403115 8.068155 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831084 4.164493 9.289954 0.000000 45 H 11.663235 9.220843 2.266866 10.095194 0.000000 46 H 8.473807 7.927353 4.788893 7.359078 4.295808 47 H 13.209491 11.097340 4.713984 11.244224 2.455380 48 H 10.516992 10.071935 6.344094 8.886288 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705205990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000001362 -0.000000916 2 9 0.000000194 -0.000001124 -0.000000202 3 9 0.000000010 0.000000426 -0.000000011 4 8 -0.000000156 0.000000704 0.000000267 5 7 0.000000174 -0.000000409 0.000000908 6 7 -0.000000196 -0.000000143 -0.000000356 7 7 -0.000000391 0.000000068 0.000002010 8 7 -0.000000301 -0.000000147 0.000002207 9 7 -0.000000273 0.000001247 0.000000019 10 6 0.000000109 0.000000024 0.000000105 11 6 0.000000184 -0.000000176 -0.000000597 12 6 -0.000000001 -0.000000475 0.000000615 13 6 0.000000077 0.000000135 -0.000000113 14 6 0.000000087 0.000000460 -0.000001253 15 6 0.000000389 -0.000000395 -0.000000995 16 6 0.000000070 -0.000000473 -0.000000060 17 6 -0.000000239 0.000000768 0.000000043 18 6 -0.000000001 -0.000000398 -0.000000976 19 6 -0.000000064 -0.000000376 -0.000000203 20 6 -0.000000124 0.000000871 0.000000225 21 6 0.000000166 -0.000001228 0.000001768 22 6 0.000000332 -0.000001183 -0.000000772 23 6 -0.000000023 0.000000362 -0.000000198 24 6 0.000000038 -0.000000100 -0.000000493 25 6 -0.000000011 -0.000000126 0.000002091 26 6 0.000000176 -0.000000409 -0.000000657 27 6 -0.000000115 0.000000601 -0.000000314 28 6 0.000000052 -0.000000103 -0.000000414 29 6 -0.000000208 0.000000960 -0.000000233 30 6 -0.000000177 0.000000561 -0.000000148 31 6 0.000000210 0.000001096 -0.000000303 32 1 0.000000143 -0.000000627 -0.000000936 33 1 -0.000000062 -0.000000668 0.000000618 34 1 0.000000121 -0.000001136 0.000000398 35 1 -0.000000047 0.000000873 -0.000001054 36 1 0.000000012 0.000000632 -0.000001269 37 1 0.000000105 0.000000310 -0.000001798 38 1 -0.000000130 0.000000575 0.000000758 39 1 -0.000000194 0.000001196 0.000000313 40 1 0.000000125 -0.000000812 -0.000000258 41 1 -0.000000189 0.000001406 0.000000289 42 1 -0.000000033 -0.000001402 0.000001648 43 1 0.000000362 -0.000001585 -0.000000794 44 1 -0.000000328 0.000000510 0.000002654 45 1 0.000000194 -0.000000981 -0.000000790 46 1 -0.000000073 0.000000869 -0.000000204 47 1 0.000000102 -0.000000338 -0.000000604 48 1 -0.000000183 0.000001522 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000061 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 69 DE= -1.00D-11 DEPred=-2.61D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00234 0.00303 0.00354 0.00535 Eigenvalues --- 0.00609 0.00974 0.01297 0.01417 0.01489 Eigenvalues --- 0.01799 0.01911 0.01974 0.02053 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02164 0.02174 Eigenvalues --- 0.02185 0.02197 0.02202 0.02227 0.02235 Eigenvalues --- 0.02245 0.02264 0.02269 0.02286 0.02359 Eigenvalues --- 0.02471 0.02509 0.02591 0.02891 0.03885 Eigenvalues --- 0.04828 0.04898 0.05528 0.05612 0.05677 Eigenvalues --- 0.05700 0.05848 0.06226 0.06546 0.06715 Eigenvalues --- 0.06962 0.08195 0.08358 0.09343 0.12514 Eigenvalues --- 0.14634 0.15096 0.15387 0.15976 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16021 Eigenvalues --- 0.16052 0.16079 0.16219 0.16868 0.17656 Eigenvalues --- 0.17827 0.18794 0.20033 0.22029 0.22194 Eigenvalues --- 0.22725 0.22830 0.23289 0.24007 0.24091 Eigenvalues --- 0.24370 0.24643 0.24807 0.24954 0.25050 Eigenvalues --- 0.25077 0.25771 0.25837 0.26379 0.27137 Eigenvalues --- 0.27386 0.28414 0.29387 0.30531 0.30826 Eigenvalues --- 0.32324 0.33197 0.33634 0.34442 0.34491 Eigenvalues --- 0.34516 0.34581 0.34811 0.34942 0.35205 Eigenvalues --- 0.35397 0.35423 0.35482 0.35493 0.35527 Eigenvalues --- 0.35583 0.35645 0.35713 0.36014 0.36110 Eigenvalues --- 0.36258 0.41447 0.41783 0.42467 0.42863 Eigenvalues --- 0.43353 0.44403 0.44908 0.45566 0.46356 Eigenvalues --- 0.46643 0.47117 0.47484 0.47587 0.47701 Eigenvalues --- 0.48394 0.48771 0.49560 0.50461 0.52183 Eigenvalues --- 0.53097 0.54228 0.55610 0.56682 0.61054 Eigenvalues --- 0.63559 0.67794 1.26540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.04146140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44556 0.55444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 -0.00000 0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 -0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 -0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 -0.00000 0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 -0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 -0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 -0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 -0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 -0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 -0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 -0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 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D115 3.14027 -0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.173598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730748 2.573137 2 9 0 -3.567919 -1.090234 1.752931 3 9 0 -7.014346 -1.105424 -1.411761 4 8 0 -0.869916 0.259115 -1.274024 5 7 0 -2.106305 2.040716 0.703481 6 7 0 1.543500 -1.027872 0.242235 7 7 0 -1.797455 2.734072 -0.414087 8 7 0 -3.462428 3.760858 0.708593 9 7 0 8.630853 0.988208 -1.660699 10 6 0 -1.555183 -0.221018 -0.146503 11 6 0 -0.890259 -1.574981 0.260693 12 6 0 -1.417050 0.802581 1.005377 13 6 0 -3.035683 -0.462143 -0.472677 14 6 0 -0.804280 -2.529808 -0.933112 15 6 0 0.472515 -1.397060 0.874959 16 6 0 -3.968321 -0.881654 0.476789 17 6 0 -3.517372 -0.273632 -1.770357 18 6 0 2.644711 -0.978639 1.067317 19 6 0 -5.305813 -1.104433 0.193775 20 6 0 -4.851173 -0.484631 -2.105998 21 6 0 -3.101087 2.664944 1.355265 22 6 0 2.396621 -1.327557 2.372470 23 6 0 -5.725534 -0.896828 -1.112148 24 6 0 3.938125 -0.566814 0.502324 25 6 0 -2.640836 3.753588 -0.366389 26 6 0 5.121913 -0.608995 1.254149 27 6 0 3.997748 -0.117086 -0.824966 28 6 0 6.328518 -0.209944 0.703448 29 6 0 5.199913 0.283651 -1.386348 30 6 0 6.375431 0.240845 -0.624071 31 6 0 7.618761 0.652836 -1.196240 32 1 0 -1.537151 -2.017065 1.025092 33 1 0 -0.355839 1.022707 1.147677 34 1 0 -1.831620 0.413286 1.935268 35 1 0 -0.144043 -2.117019 -1.697063 36 1 0 -1.793262 -2.690973 -1.369758 37 1 0 -0.407324 -3.496456 -0.612083 38 1 0 -1.048423 1.217789 -1.335571 39 1 0 -2.809543 0.040316 -2.529202 40 1 0 -5.992642 -1.428038 0.966594 41 1 0 -5.212715 -0.335076 -3.117054 42 1 0 -3.517943 2.295159 2.281810 43 1 0 3.079461 -1.364562 3.209119 44 1 0 -2.653850 4.514881 -1.134208 45 1 0 5.107762 -0.963824 2.279561 46 1 0 3.082832 -0.086483 -1.406074 47 1 0 7.238773 -0.247442 1.292404 48 1 0 5.236070 0.631702 -2.413291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083344 3.611165 6.201719 2.934840 0.000000 6 N 2.562673 5.330356 8.716562 3.127292 4.790622 7 N 5.942565 4.738758 6.553856 2.779430 1.350959 8 N 7.164026 4.963352 6.386918 4.786866 2.190430 9 N 9.355745 12.836776 15.786625 9.536545 11.044622 10 C 3.867715 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365692 2.391585 3.840325 12 C 3.680107 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915048 4.113988 6.389280 2.810449 5.026271 15 C 1.751724 4.146093 7.833724 3.027072 4.300933 16 C 5.226469 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612381 2.745759 3.669767 18 C 2.539318 6.251343 9.972928 4.400741 5.641014 19 C 6.530439 2.334833 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669566 21 C 5.965352 3.804923 6.098009 4.204676 1.343158 22 C 1.713465 6.001324 10.145741 5.146330 5.865760 23 C 7.491588 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627496 11.131508 5.191804 6.585956 25 C 7.083208 5.367832 6.620453 4.021355 2.089085 26 C 4.708441 8.717428 12.435526 6.561043 7.718247 27 C 4.974110 8.051825 11.071918 4.902788 6.652197 28 C 6.082935 9.990785 13.539129 7.479830 8.729932 29 C 6.292520 9.413687 12.293019 6.070918 7.799711 30 C 6.769716 10.309806 13.480320 7.274464 8.771646 31 C 8.195135 11.699475 14.739938 8.498159 10.005602 32 H 2.771163 2.347931 6.063745 3.303351 4.110104 33 H 3.289648 3.892083 7.444151 2.590749 2.073110 34 H 3.410939 2.304030 6.353718 3.353833 2.059436 35 H 4.378513 4.967864 6.950237 2.520292 5.186506 36 H 4.785720 3.932297 5.456689 3.092694 5.175442 37 H 3.819361 4.623046 7.071723 3.841415 5.939488 38 H 5.213685 4.605831 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866055 40 H 6.931588 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754968 5.467235 42 H 5.869572 3.426821 6.118110 4.878676 2.132741 43 H 2.448619 6.810536 11.104262 6.191323 6.690763 44 H 8.018330 6.370904 7.118904 4.616656 3.130240 45 H 4.440945 8.692569 12.672467 7.060890 7.972079 46 H 4.900067 7.430970 10.148462 3.970024 5.991857 47 H 6.784565 10.849285 14.532724 8.520211 9.639139 48 H 7.115455 9.891041 12.413435 6.222525 8.100004 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610276 10.646675 12.631254 0.000000 10 C 3.225518 2.977055 4.497123 10.368719 0.000000 11 C 2.494565 4.454915 5.940357 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397248 1.547147 13 C 4.669054 3.428181 4.405819 11.816216 1.535060 14 C 3.024785 5.381841 7.023776 10.095917 2.552081 15 C 1.297555 4.886783 6.489651 8.870036 2.556954 16 C 5.518748 4.310429 4.675744 12.915279 2.578405 17 C 5.498348 3.720734 4.735538 12.214075 2.547520 18 C 1.376899 5.975920 7.738777 6.866182 4.436942 19 C 6.849912 5.235665 5.228208 14.214389 3.868260 20 C 6.833825 4.748452 5.279650 13.569545 3.843523 21 C 6.037211 2.198828 1.322792 12.228896 3.601931 22 C 2.314201 6.469313 7.936555 7.777844 4.815226 23 C 7.395295 5.394490 5.489151 14.490000 4.333708 24 C 2.452437 6.680759 8.575516 5.396151 5.542290 25 C 6.382903 1.324001 1.353016 11.677908 4.126075 26 C 3.742254 7.863635 9.648013 4.833224 6.833444 27 C 2.826973 6.471654 8.546606 4.835885 5.595190 28 C 4.876281 8.714789 10.565506 3.510770 7.929393 29 C 4.212093 7.477501 9.566394 3.513263 6.886452 30 C 5.070274 8.547300 10.533278 2.592311 7.958393 31 C 6.465507 9.675145 11.665374 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144468 33 H 2.938058 2.728761 4.164272 9.415349 2.158745 34 H 4.041625 3.302527 3.920523 11.078125 2.193748 35 H 2.791939 5.283264 7.165773 9.308198 2.826725 36 H 4.061824 5.508578 6.980815 11.058173 2.766534 37 H 3.260289 6.386794 7.984137 10.143985 3.501833 38 H 3.774988 1.925953 4.058722 9.687455 1.934130 39 H 5.269808 3.571323 4.975139 11.512404 2.705360 40 H 7.581442 6.068692 5.778683 15.052824 4.731482 41 H 7.577020 5.328198 5.871605 13.982718 4.713250 42 H 6.389101 3.228093 2.150899 12.839188 4.010023 43 H 3.357817 7.328761 8.678645 7.750394 5.835050 44 H 7.087627 2.103157 2.149015 11.834658 4.960986 45 H 4.105942 8.283248 9.911544 5.634558 7.129682 46 H 2.443906 5.723353 7.881261 5.656883 4.807889 47 H 5.843634 9.667211 11.442160 3.490778 8.910938 48 H 4.841598 7.608367 9.757133 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836065 4.488342 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908064 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431501 22 C 3.914640 4.577174 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550334 7.042413 5.329562 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145167 26 C 6.169789 6.694212 8.339656 6.602529 4.730933 27 C 5.215048 5.789299 7.050696 5.375164 4.117687 28 C 7.360034 7.817301 9.441140 7.677037 5.977577 29 C 6.577040 7.055058 8.319618 6.646149 5.503325 30 C 7.541239 7.980815 9.438547 7.701965 6.306682 31 C 8.915675 9.301367 10.737034 9.008112 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764701 1.090007 2.830961 4.236135 3.116191 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746616 39 H 3.751846 3.874704 2.129061 3.629617 4.942293 40 H 5.153076 5.090501 3.427545 5.633994 6.465881 41 H 5.624070 5.718022 3.427586 5.387091 7.027504 42 H 5.095844 2.875903 3.927147 6.401563 5.615645 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982976 45 H 6.358113 6.878728 8.610585 6.908387 4.862727 46 H 4.558420 5.182130 6.200691 4.615535 3.706005 47 H 8.301082 8.724002 10.427179 8.651752 6.875910 48 H 7.039286 7.482012 8.566468 6.976525 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154892 2.424832 0.000000 21 C 3.755287 4.310225 6.809758 4.518637 4.996296 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799710 1.470285 9.264698 9.168526 25 C 4.894757 4.354072 7.237852 5.569224 5.086682 26 C 9.127485 9.159550 2.511588 10.493203 10.524662 27 C 8.107860 7.575969 2.480669 9.411107 8.948717 28 C 10.321214 10.152109 3.780704 11.679791 11.530565 29 C 9.427923 8.743517 3.760706 10.714189 10.106062 30 C 10.462557 9.972272 4.273898 11.786861 11.347205 31 C 11.807378 11.189344 5.703208 13.117345 12.554711 32 H 2.738682 3.843874 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893013 4.128592 4.767425 4.172084 5.124040 35 H 4.569121 3.844841 4.088381 5.589675 4.998900 36 H 3.378499 2.996093 5.344813 4.159298 3.841981 37 H 4.550114 4.626078 4.298221 5.510569 5.572313 38 H 4.027173 2.917034 4.923150 5.084977 4.237063 39 H 3.350937 1.084173 6.612269 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681452 4.797786 7.083153 4.371910 5.362611 43 H 7.574303 8.336877 2.219293 8.914751 9.587477 44 H 5.783229 4.907159 7.943566 6.353986 5.546866 45 H 9.253757 9.553593 2.745245 10.621337 10.892343 46 H 7.341406 6.612898 2.665625 8.600296 7.974764 47 H 11.254618 11.183732 4.657330 12.621730 12.560741 48 H 9.765430 8.823590 4.628496 10.997375 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792450 2.540160 9.803150 0.000000 25 C 2.088318 7.661290 5.630088 7.918539 0.000000 26 C 8.851363 3.032192 11.106274 1.402987 9.050886 27 C 7.930105 3.775240 9.758724 1.402679 7.698260 28 C 9.879640 4.415258 12.209356 2.425239 9.864251 29 C 9.060552 4.958139 10.992457 2.425382 8.634705 30 C 9.979901 5.222074 12.164122 2.803843 9.679815 31 C 11.201513 6.627850 13.434238 4.233172 10.750007 32 H 4.947334 4.214904 4.833764 5.688160 6.037779 33 H 3.205686 3.820981 6.133926 4.623979 3.869279 34 H 2.649134 4.593442 5.115243 6.025271 4.136432 35 H 6.397499 4.862029 5.743173 4.889227 6.516801 36 H 6.149960 5.780856 4.329906 6.392616 6.577043 37 H 7.006402 4.633982 5.940664 5.357951 7.590262 38 H 3.680800 5.665394 5.137791 5.606097 3.147280 39 H 4.697101 7.280220 3.374801 7.422249 4.300536 40 H 5.026396 8.506840 2.162106 9.978847 6.313533 41 H 5.784525 9.435141 2.144341 9.843346 5.558587 42 H 1.081201 6.936452 5.155695 8.182324 3.147903 43 H 7.607422 1.080565 9.819372 2.949653 8.467675 44 H 3.133651 8.481635 6.222726 8.482688 1.081334 45 H 9.022609 2.737009 11.352025 2.164310 9.449645 46 H 7.310007 4.035906 8.850445 2.145745 6.970471 47 H 10.742377 5.077364 13.201396 3.408886 10.787331 48 H 9.372528 5.899548 11.143883 3.409092 8.716744 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720533 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392070 33 H 5.716603 4.913671 6.811563 6.150924 7.004312 34 H 7.061204 6.471609 8.276089 7.777686 8.598583 35 H 6.222064 4.681316 7.161943 5.866654 7.015296 36 H 7.683695 6.360620 8.741682 7.599550 8.710864 37 H 6.510969 5.556088 7.609425 6.806600 7.744244 38 H 6.936630 5.244659 7.785581 6.317982 7.521586 39 H 8.811546 7.019146 9.696227 8.094239 9.382616 40 H 11.148401 10.234069 12.384021 11.564580 12.581121 41 H 11.224392 9.493883 12.157793 10.573598 11.867256 42 H 9.172639 8.482723 10.282002 9.669673 10.513952 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613576 8.111382 10.314257 8.924600 10.002777 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320156 3.263546 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242085 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585392 3.458181 3.474123 39 H 10.530978 4.299395 4.528266 4.585513 3.528660 40 H 13.938371 4.494638 6.149186 4.652193 6.463426 41 H 13.012005 5.787592 6.604600 6.125178 5.557259 42 H 11.782200 4.908987 3.592255 2.550534 6.832419 43 H 6.639453 5.148674 4.663677 5.376073 5.918428 44 H 10.974780 6.969642 4.762682 5.188528 7.113230 45 H 4.582564 6.843820 5.922702 7.083078 6.687664 46 H 4.600573 5.566144 4.424523 5.963738 3.823673 47 H 2.673619 8.956555 7.701452 9.117120 8.181577 48 H 2.675608 8.044561 6.640996 8.301200 6.083918 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968736 6.161685 6.061821 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502343 4.298725 42 H 6.416385 7.182853 4.510510 5.360222 4.660056 43 H 6.816811 5.595018 6.660494 8.341605 9.345373 44 H 7.260884 8.336727 3.672705 4.689561 7.132964 45 H 7.995292 6.722499 7.465067 9.317522 11.187419 46 H 5.528199 4.943635 4.332824 5.999798 9.475946 47 H 9.728084 8.523260 8.816506 10.754354 13.287976 48 H 7.844784 7.220383 6.403111 8.068151 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831085 4.164493 9.289952 0.000000 45 H 11.663233 9.220833 2.266865 10.095179 0.000000 46 H 8.473804 7.927354 4.788894 7.359076 4.295808 47 H 13.209487 11.097328 4.713983 11.244206 2.455380 48 H 10.516988 10.071932 6.344094 8.886280 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706289417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000270 -0.000001356 -0.000000936 2 9 0.000000178 -0.000001111 -0.000000278 3 9 -0.000000038 0.000000412 -0.000000040 4 8 -0.000000097 0.000000609 0.000000244 5 7 -0.000000027 -0.000000467 0.000001272 6 7 0.000000080 -0.000000062 -0.000000623 7 7 -0.000000144 0.000000133 0.000001619 8 7 -0.000000112 -0.000000578 0.000002255 9 7 -0.000000131 0.000001285 -0.000000050 10 6 0.000000009 -0.000000012 0.000000031 11 6 0.000000090 -0.000000194 -0.000000744 12 6 0.000000017 -0.000000628 0.000000564 13 6 -0.000000001 0.000000117 0.000000016 14 6 0.000000035 0.000000440 -0.000001242 15 6 0.000000098 -0.000000447 -0.000000695 16 6 0.000000043 -0.000000450 -0.000000122 17 6 -0.000000131 0.000000775 0.000000134 18 6 0.000000108 -0.000000485 -0.000000627 19 6 0.000000058 -0.000000361 -0.000000177 20 6 -0.000000144 0.000000883 0.000000150 21 6 -0.000000069 -0.000000853 0.000001704 22 6 0.000000234 -0.000001141 -0.000000798 23 6 -0.000000035 0.000000321 -0.000000020 24 6 0.000000075 -0.000000091 -0.000000519 25 6 -0.000000247 0.000000088 0.000002299 26 6 0.000000210 -0.000000426 -0.000000636 27 6 -0.000000010 0.000000657 -0.000000360 28 6 0.000000065 -0.000000036 -0.000000695 29 6 0.000000067 0.000000986 -0.000000078 30 6 0.000000025 0.000000645 -0.000000307 31 6 -0.000000440 0.000000886 0.000000002 32 1 0.000000166 -0.000000624 -0.000000920 33 1 0.000000054 -0.000000630 0.000000626 34 1 0.000000106 -0.000001135 0.000000404 35 1 -0.000000020 0.000000897 -0.000001074 36 1 0.000000022 0.000000637 -0.000001259 37 1 0.000000118 0.000000296 -0.000001785 38 1 -0.000000170 0.000000669 0.000000795 39 1 -0.000000175 0.000001211 0.000000267 40 1 0.000000142 -0.000000804 -0.000000288 41 1 -0.000000204 0.000001412 0.000000234 42 1 0.000000059 -0.000001379 0.000001507 43 1 0.000000271 -0.000001576 -0.000000917 44 1 -0.000000292 0.000000460 0.000002657 45 1 0.000000191 -0.000001000 -0.000000822 46 1 -0.000000123 0.000000891 -0.000000218 47 1 0.000000051 -0.000000378 -0.000000600 48 1 -0.000000231 0.000001513 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000722 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 0.000000033 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 70 DE= 2.23D-11 DEPred=-3.17D-12 R=-7.02D+00 Trust test=-7.02D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00256 0.00288 0.00360 0.00525 Eigenvalues --- 0.00582 0.00972 0.01307 0.01412 0.01487 Eigenvalues --- 0.01796 0.01906 0.01974 0.02050 0.02063 Eigenvalues --- 0.02126 0.02132 0.02153 0.02162 0.02174 Eigenvalues --- 0.02182 0.02197 0.02202 0.02222 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02286 0.02348 Eigenvalues --- 0.02475 0.02510 0.02598 0.02889 0.03894 Eigenvalues --- 0.04849 0.04895 0.05526 0.05609 0.05679 Eigenvalues --- 0.05701 0.05858 0.06199 0.06539 0.06713 Eigenvalues --- 0.06960 0.08186 0.08352 0.09335 0.12444 Eigenvalues --- 0.14528 0.14975 0.15451 0.15973 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16020 Eigenvalues --- 0.16051 0.16081 0.16213 0.16853 0.17708 Eigenvalues --- 0.17792 0.18779 0.20306 0.22033 0.22227 Eigenvalues --- 0.22742 0.22850 0.23283 0.23974 0.24104 Eigenvalues --- 0.24313 0.24643 0.24832 0.24953 0.25068 Eigenvalues --- 0.25087 0.25781 0.25832 0.26365 0.27167 Eigenvalues --- 0.27398 0.28425 0.29403 0.30569 0.30771 Eigenvalues --- 0.32386 0.33129 0.33672 0.34443 0.34495 Eigenvalues --- 0.34513 0.34588 0.34815 0.34970 0.35190 Eigenvalues --- 0.35397 0.35424 0.35476 0.35506 0.35528 Eigenvalues --- 0.35585 0.35648 0.35715 0.35995 0.36073 Eigenvalues --- 0.36239 0.41228 0.41756 0.42429 0.42846 Eigenvalues --- 0.43318 0.44542 0.44856 0.45594 0.46289 Eigenvalues --- 0.46657 0.47137 0.47530 0.47585 0.47726 Eigenvalues --- 0.48389 0.48745 0.49589 0.50445 0.52483 Eigenvalues --- 0.53118 0.54259 0.55523 0.56669 0.61089 Eigenvalues --- 0.63402 0.67631 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.05792555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12269050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 0.00000 0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 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-0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 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-0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.523910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730728 2.573146 2 9 0 -3.567921 -1.090231 1.752931 3 9 0 -7.014341 -1.105439 -1.411768 4 8 0 -0.869915 0.259119 -1.274020 5 7 0 -2.106314 2.040720 0.703479 6 7 0 1.543503 -1.027868 0.242239 7 7 0 -1.797461 2.734076 -0.414089 8 7 0 -3.462447 3.760854 0.708580 9 7 0 8.630857 0.988192 -1.660706 10 6 0 -1.555183 -0.221014 -0.146499 11 6 0 -0.890257 -1.574975 0.260700 12 6 0 -1.417056 0.802588 1.005379 13 6 0 -3.035681 -0.462142 -0.472676 14 6 0 -0.804276 -2.529805 -0.933102 15 6 0 0.472517 -1.397050 0.874966 16 6 0 -3.968321 -0.881655 0.476788 17 6 0 -3.517368 -0.273636 -1.770358 18 6 0 2.644714 -0.978633 1.067320 19 6 0 -5.305811 -1.104439 0.193772 20 6 0 -4.851168 -0.484640 -2.106002 21 6 0 -3.101103 2.664943 1.355256 22 6 0 2.396624 -1.327541 2.372475 23 6 0 -5.725530 -0.896838 -1.112153 24 6 0 3.938129 -0.566813 0.502324 25 6 0 -2.640848 3.753588 -0.366397 26 6 0 5.121924 -0.609035 1.254135 27 6 0 3.997744 -0.117051 -0.824954 28 6 0 6.328529 -0.209988 0.703432 29 6 0 5.199910 0.283683 -1.386338 30 6 0 6.375434 0.240837 -0.624074 31 6 0 7.618765 0.652824 -1.196245 32 1 0 -1.537149 -2.017057 1.025100 33 1 0 -0.355845 1.022717 1.147680 34 1 0 -1.831626 0.413294 1.935270 35 1 0 -0.144041 -2.117017 -1.697054 36 1 0 -1.793259 -2.690974 -1.369747 37 1 0 -0.407317 -3.496451 -0.612070 38 1 0 -1.048423 1.217793 -1.335569 39 1 0 -2.809539 0.040312 -2.529202 40 1 0 -5.992641 -1.428043 0.966590 41 1 0 -5.212707 -0.335089 -3.117059 42 1 0 -3.517963 2.295157 2.281799 43 1 0 3.079463 -1.364539 3.209125 44 1 0 -2.653862 4.514880 -1.134217 45 1 0 5.107778 -0.963897 2.279536 46 1 0 3.082823 -0.086418 -1.406051 47 1 0 7.238790 -0.247519 1.292377 48 1 0 5.236061 0.631761 -2.413272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435145 0.000000 3 F 8.743749 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083342 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330359 8.716561 3.127293 4.790629 7 N 5.942562 4.738758 6.553859 2.779430 1.350959 8 N 7.164026 4.963347 6.386911 4.786864 2.190430 9 N 9.355743 12.836781 15.786623 9.536547 11.044638 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103483 6.365690 2.391585 3.840325 12 C 3.680105 2.961051 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915050 4.113986 6.389276 2.810451 5.026271 15 C 1.751724 4.146094 7.833724 3.027070 4.300934 16 C 5.226471 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612381 2.745759 3.669767 18 C 2.539318 6.251347 9.972928 4.400741 5.641023 19 C 6.530442 2.334833 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669566 21 C 5.965352 3.804917 6.098002 4.204674 1.343158 22 C 1.713465 6.001328 10.145742 5.146328 5.865763 23 C 7.491590 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627500 11.131507 5.191805 6.585968 25 C 7.083205 5.367830 6.620452 4.021354 2.089085 26 C 4.708441 8.717439 12.435529 6.561050 7.718279 27 C 4.974109 8.051823 11.071914 4.902781 6.652188 28 C 6.082935 9.990795 13.539131 7.479837 8.729963 29 C 6.292519 9.413687 12.293015 6.070913 7.799706 30 C 6.769715 10.309811 13.480319 7.274465 8.771660 31 C 8.195134 11.699480 14.739937 8.498161 10.005617 32 H 2.771165 2.347931 6.063745 3.303352 4.110103 33 H 3.289645 3.892083 7.444152 2.590749 2.073110 34 H 3.410938 2.304030 6.353719 3.353833 2.059436 35 H 4.378515 4.967861 6.950230 2.520293 5.186507 36 H 4.785722 3.932292 5.456683 3.092698 5.175442 37 H 3.819364 4.623044 7.071719 3.841417 5.939488 38 H 5.213681 4.605830 6.402764 0.977092 2.440093 39 H 6.464823 4.493321 4.499085 2.320668 3.866055 40 H 6.931590 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869573 3.426813 6.118100 4.878673 2.132741 43 H 2.448619 6.810540 11.104264 6.191320 6.690765 44 H 8.018328 6.370902 7.118904 4.616656 3.130240 45 H 4.440945 8.692584 12.672471 7.060901 7.972126 46 H 4.900066 7.430962 10.148455 3.970008 5.991825 47 H 6.784565 10.849299 14.532728 8.520221 9.639181 48 H 7.115454 9.891036 12.413429 6.222515 8.099985 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943260 2.255401 0.000000 9 N 7.610275 10.646689 12.631278 0.000000 10 C 3.225520 2.977056 4.497120 10.368723 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563405 2.426982 3.608746 10.397260 1.547147 13 C 4.669055 3.428182 4.405813 11.816218 1.535060 14 C 3.024782 5.381843 7.023772 10.095912 2.552081 15 C 1.297555 4.886784 6.489653 8.870035 2.556954 16 C 5.518749 4.310430 4.675738 12.915281 2.578405 17 C 5.498348 3.720736 4.735531 12.214074 2.547520 18 C 1.376899 5.975927 7.738788 6.866181 4.436944 19 C 6.849913 5.235667 5.228201 14.214391 3.868260 20 C 6.833823 4.748455 5.279643 13.569544 3.843523 21 C 6.037220 2.198828 1.322792 12.228917 3.601929 22 C 2.314201 6.469314 7.936562 7.777843 4.815227 23 C 7.395294 5.394493 5.489144 14.490000 4.333708 24 C 2.452437 6.680769 8.575533 5.396151 5.542294 25 C 6.382910 1.324001 1.353016 11.677927 4.126074 26 C 3.742252 7.863666 9.648056 4.833223 6.833453 27 C 2.826975 6.471641 8.546597 4.835884 5.595186 28 C 4.876280 8.714820 10.565549 3.510769 7.929402 29 C 4.212094 7.477492 9.566390 3.513262 6.886450 30 C 5.070274 8.547313 10.533299 2.592311 7.958396 31 C 6.465507 9.675159 11.665396 1.162981 9.275068 32 H 3.328931 4.971146 6.098459 10.937707 2.144467 33 H 2.938068 2.728760 4.164274 9.415362 2.158745 34 H 4.041632 3.302527 3.920523 11.078136 2.193748 35 H 2.791937 5.283266 7.165770 9.308194 2.826724 36 H 4.061822 5.508581 6.980810 11.058169 2.766535 37 H 3.260283 6.386796 7.984134 10.143976 3.501833 38 H 3.774990 1.925953 4.058720 9.687461 1.934130 39 H 5.269806 3.571326 4.975133 11.512403 2.705360 40 H 7.581443 6.068694 5.778677 15.052826 4.731482 41 H 7.577018 5.328201 5.871598 13.982715 4.713250 42 H 6.389110 3.228093 2.150899 12.839210 4.010019 43 H 3.357817 7.328760 8.678650 7.750392 5.835050 44 H 7.087634 2.103157 2.149015 11.834678 4.960985 45 H 4.105938 8.283293 9.911605 5.634558 7.129696 46 H 2.443910 5.723316 7.881226 5.656883 4.807877 47 H 5.843632 9.667253 11.442218 3.490778 8.910950 48 H 4.841600 7.608344 9.757111 3.495431 7.210165 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836062 4.488342 17 C 3.566566 3.643390 1.396974 3.626591 4.917212 18 C 3.674545 4.435601 5.908066 4.278242 2.220476 19 C 4.441058 4.406572 2.451568 4.854413 5.825695 20 C 4.741194 4.809446 2.442182 4.683559 6.169301 21 C 4.905384 2.535113 3.622745 6.123513 5.431503 22 C 3.914640 4.577178 6.193040 4.755843 2.439171 23 C 5.071928 5.092636 2.798781 5.188196 6.527989 24 C 4.938429 5.550344 7.042415 5.329558 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145168 26 C 6.169787 6.694237 8.339662 6.602515 4.730932 27 C 5.215050 5.789293 7.050692 5.375172 4.117688 28 C 7.360032 7.817324 9.441146 7.677024 5.977576 29 C 6.577042 7.055055 8.319615 6.646156 5.503326 30 C 7.541238 7.980826 9.438549 7.701961 6.306681 31 C 8.915674 9.301378 10.737036 9.008107 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141396 2.572125 34 H 2.764701 1.090007 2.830961 4.236135 3.116194 35 H 2.164129 4.177057 3.549549 1.090838 2.741128 36 H 2.172377 4.241194 2.704818 1.093033 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777046 3.746615 39 H 3.751846 3.874704 2.129061 3.629616 4.942292 40 H 5.153075 5.090501 3.427544 5.633989 6.465881 41 H 5.624069 5.718022 3.427586 5.387088 7.027503 42 H 5.095841 2.875903 3.927139 6.401557 5.615647 43 H 4.949361 5.456338 7.194788 5.796493 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358108 6.878764 8.610595 6.908364 4.862724 46 H 4.558424 5.182107 6.200681 4.615556 3.706007 47 H 8.301079 8.724034 10.427188 8.651734 6.875908 48 H 7.039289 7.481999 8.566461 6.976538 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820608 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755280 4.310219 6.809770 4.518631 4.996289 22 C 6.656198 7.297197 1.373577 8.007748 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912757 7.799710 1.470285 9.264700 9.168525 25 C 4.894755 4.354070 7.237860 5.569223 5.086680 26 C 9.127493 9.159553 2.511587 10.493209 10.524664 27 C 8.107857 7.575964 2.480669 9.411104 8.948712 28 C 10.321222 10.152112 3.780704 11.679797 11.530567 29 C 9.427921 8.743512 3.760706 10.714186 10.106057 30 C 10.462560 9.972272 4.273897 11.786863 11.347204 31 C 11.807380 11.189343 5.703207 13.117347 12.554709 32 H 2.738682 3.843875 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607660 5.471462 5.750348 34 H 2.893014 4.128593 4.767433 4.172085 5.124041 35 H 4.569117 3.844836 4.088379 5.589670 4.998894 36 H 3.378494 2.996092 5.344811 4.159292 3.841978 37 H 4.550112 4.626076 4.298215 5.510566 5.572311 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612268 3.867352 2.150098 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925371 3.400319 1.084118 42 H 3.681442 4.797778 7.083166 4.371900 5.362602 43 H 7.574306 8.336877 2.219292 8.914754 9.587477 44 H 5.783228 4.907158 7.943573 6.353985 5.546865 45 H 9.253768 9.553598 2.745244 10.621346 10.892347 46 H 7.341397 6.612888 2.665625 8.600289 7.974755 47 H 11.254628 11.183737 4.657330 12.621738 12.560744 48 H 9.765425 8.823583 4.628496 10.997369 10.153470 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065768 8.848589 0.000000 24 C 7.792466 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630087 7.918552 0.000000 26 C 8.851403 3.032193 11.106277 1.402987 9.050924 27 C 7.930097 3.775239 9.758720 1.402679 7.698248 28 C 9.879680 4.415259 12.209359 2.425239 9.864288 29 C 9.060549 4.958138 10.992454 2.425382 8.634697 30 C 9.979920 5.222073 12.164122 2.803842 9.679833 31 C 11.201534 6.627848 13.434238 4.233171 10.750025 32 H 4.947331 4.214905 4.833764 5.688160 6.037777 33 H 3.205688 3.820984 6.133926 4.623992 3.869279 34 H 2.649134 4.593447 5.115244 6.025281 4.136432 35 H 6.397496 4.862029 5.743167 4.889223 6.516801 36 H 6.149955 5.780856 4.329901 6.392613 6.577043 37 H 7.006399 4.633980 5.940661 5.357943 7.590262 38 H 3.680798 5.665392 5.137792 5.606101 3.147279 39 H 4.697096 7.280219 3.374801 7.422248 4.300535 40 H 5.026389 8.506843 2.162106 9.978850 6.313531 41 H 5.784519 9.435140 2.144341 9.843344 5.558586 42 H 1.081201 6.936462 5.155685 8.182341 3.147903 43 H 7.607428 1.080566 9.819374 2.949652 8.467676 44 H 3.133651 8.481638 6.222726 8.482701 1.081334 45 H 9.022666 2.737011 11.352031 2.164309 9.449699 46 H 7.309976 4.035904 8.850437 2.145746 6.970432 47 H 10.742429 5.077365 13.201401 3.408886 10.787383 48 H 9.372510 5.899546 11.143877 3.409092 8.716719 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516408 8.392070 33 H 5.716633 4.913664 6.811591 6.150921 7.004325 34 H 7.061229 6.471604 8.276112 7.777684 8.598594 35 H 6.222051 4.681326 7.161931 5.866661 7.015292 36 H 7.683682 6.360628 8.741670 7.599557 8.710861 37 H 6.510944 5.556099 7.609403 6.806607 7.744236 38 H 6.936645 5.244649 7.785596 6.317975 7.521591 39 H 8.811548 7.019140 9.696229 8.094234 9.382614 40 H 11.148408 10.234067 12.384027 11.564578 12.581123 41 H 11.224392 9.493877 12.157793 10.573593 11.867253 42 H 9.172680 8.482718 10.282042 9.669672 10.513973 43 H 2.926502 4.321257 4.262384 5.322707 5.304156 44 H 9.613614 8.111368 10.314295 8.924591 10.002794 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320169 3.263546 0.000000 34 H 9.958597 2.611844 1.780343 0.000000 35 H 8.257360 3.059554 4.242088 4.737531 0.000000 36 H 9.989859 2.501009 4.711167 4.534434 1.776647 37 H 9.054046 2.479002 4.849974 4.878904 1.774639 38 H 8.686700 4.034336 2.585391 3.458180 3.474124 39 H 10.530976 4.299396 4.528266 4.585514 3.528656 40 H 13.938373 4.494638 6.149186 4.652194 6.463421 41 H 13.012002 5.787593 6.604601 6.125179 5.557253 42 H 11.782222 4.908982 3.592258 2.550534 6.832415 43 H 6.639450 5.148675 4.663678 5.376076 5.918429 44 H 10.974798 6.969641 4.762682 5.188528 7.113230 45 H 4.582564 6.843815 5.922744 7.083113 6.687642 46 H 4.600573 5.566148 4.424496 5.963719 3.823698 47 H 2.673619 8.956552 7.701488 9.117151 8.181560 48 H 2.675608 8.044564 6.640982 8.301189 6.083934 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979247 4.812335 0.000000 39 H 3.136413 4.685590 2.431614 0.000000 40 H 4.968730 6.161681 6.061821 4.950633 0.000000 41 H 4.505100 6.273831 4.788153 2.502343 4.298725 42 H 6.416377 7.182848 4.510508 5.360216 4.660045 43 H 6.816812 5.595018 6.660490 8.341604 9.345377 44 H 7.260885 8.336727 3.672704 4.689560 7.132964 45 H 7.995271 6.722461 7.465089 9.317526 11.187428 46 H 5.528218 4.943663 4.332797 5.999787 9.475939 47 H 9.728067 8.523230 8.816527 10.754358 13.287985 48 H 7.844798 7.220401 6.403095 8.068143 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240033 0.000000 43 H 10.480481 7.601272 0.000000 44 H 5.831084 4.164493 9.289952 0.000000 45 H 11.663235 9.220891 2.266872 10.095234 0.000000 46 H 8.473795 7.927326 4.788889 7.359034 4.295808 47 H 13.209489 11.097382 4.713986 11.244259 2.455381 48 H 10.516981 10.071917 6.344090 8.886252 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705437515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2967. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2967. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000299 -0.000001331 -0.000001003 2 9 0.000000111 -0.000001088 -0.000000388 3 9 -0.000000180 0.000000401 -0.000000079 4 8 -0.000000037 0.000000561 0.000000197 5 7 -0.000000317 -0.000000504 0.000001604 6 7 0.000000289 0.000000044 -0.000000725 7 7 0.000000008 0.000000186 0.000001417 8 7 0.000000025 -0.000000776 0.000002432 9 7 -0.000000116 0.000001308 -0.000000066 10 6 -0.000000108 -0.000000107 0.000000090 11 6 -0.000000050 -0.000000099 -0.000000782 12 6 0.000000081 -0.000000708 0.000000571 13 6 -0.000000182 0.000000081 -0.000000058 14 6 0.000000054 0.000000403 -0.000001284 15 6 0.000000014 -0.000000581 -0.000000497 16 6 0.000000070 -0.000000449 -0.000000126 17 6 0.000000067 0.000000773 0.000000355 18 6 0.000000115 -0.000000494 -0.000000541 19 6 0.000000226 -0.000000344 -0.000000056 20 6 -0.000000185 0.000000899 0.000000057 21 6 -0.000000049 -0.000000799 0.000001654 22 6 0.000000220 -0.000001175 -0.000000856 23 6 0.000000028 0.000000316 0.000000055 24 6 0.000000091 -0.000000078 -0.000000560 25 6 -0.000000378 0.000000200 0.000002230 26 6 0.000000016 -0.000000460 -0.000000612 27 6 -0.000000054 0.000000608 -0.000000299 28 6 -0.000000009 -0.000000144 -0.000000346 29 6 -0.000000198 0.000000941 -0.000000173 30 6 -0.000000010 0.000000692 -0.000000437 31 6 -0.000000131 0.000000966 -0.000000115 32 1 0.000000223 -0.000000610 -0.000000915 33 1 0.000000077 -0.000000607 0.000000639 34 1 0.000000113 -0.000001125 0.000000377 35 1 -0.000000014 0.000000903 -0.000001075 36 1 0.000000050 0.000000655 -0.000001239 37 1 0.000000112 0.000000304 -0.000001778 38 1 -0.000000162 0.000000729 0.000000763 39 1 -0.000000174 0.000001214 0.000000245 40 1 0.000000125 -0.000000804 -0.000000308 41 1 -0.000000236 0.000001419 0.000000185 42 1 0.000000107 -0.000001333 0.000001403 43 1 0.000000250 -0.000001563 -0.000000956 44 1 -0.000000273 0.000000474 0.000002622 45 1 0.000000216 -0.000000953 -0.000000843 46 1 -0.000000069 0.000000880 -0.000000216 47 1 0.000000152 -0.000000349 -0.000000555 48 1 -0.000000209 0.000001523 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000051 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 71 DE= 1.77D-11 DEPred=-4.52D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00240 0.00294 0.00352 0.00522 Eigenvalues --- 0.00598 0.00973 0.01291 0.01421 0.01487 Eigenvalues --- 0.01799 0.01913 0.01976 0.02053 0.02063 Eigenvalues --- 0.02126 0.02131 0.02154 0.02164 0.02174 Eigenvalues --- 0.02185 0.02197 0.02202 0.02226 0.02235 Eigenvalues --- 0.02245 0.02264 0.02269 0.02288 0.02347 Eigenvalues --- 0.02472 0.02510 0.02594 0.02892 0.03904 Eigenvalues --- 0.04854 0.04915 0.05525 0.05609 0.05680 Eigenvalues --- 0.05697 0.05855 0.06193 0.06542 0.06715 Eigenvalues --- 0.06942 0.08221 0.08357 0.09345 0.12465 Eigenvalues --- 0.14600 0.14937 0.15444 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16018 Eigenvalues --- 0.16052 0.16084 0.16218 0.16867 0.17694 Eigenvalues --- 0.17823 0.18777 0.20162 0.22031 0.22181 Eigenvalues --- 0.22723 0.22836 0.23301 0.24023 0.24091 Eigenvalues --- 0.24388 0.24644 0.24822 0.24952 0.25051 Eigenvalues --- 0.25095 0.25771 0.25835 0.26409 0.27142 Eigenvalues --- 0.27384 0.28446 0.29392 0.30529 0.30753 Eigenvalues --- 0.32408 0.33081 0.33623 0.34444 0.34494 Eigenvalues --- 0.34529 0.34590 0.34812 0.34983 0.35221 Eigenvalues --- 0.35395 0.35424 0.35475 0.35502 0.35542 Eigenvalues --- 0.35578 0.35645 0.35724 0.35980 0.36047 Eigenvalues --- 0.36241 0.41300 0.41873 0.42398 0.42836 Eigenvalues --- 0.43192 0.44683 0.44964 0.45590 0.46285 Eigenvalues --- 0.46636 0.47112 0.47530 0.47572 0.47736 Eigenvalues --- 0.48375 0.48777 0.49562 0.50444 0.52585 Eigenvalues --- 0.53280 0.54334 0.55593 0.56711 0.61150 Eigenvalues --- 0.63403 0.67619 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.45018870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08567029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 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2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 -0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 D14 -2.08763 0.00000 0.00000 0.00001 0.00001 -2.08763 D15 -0.02648 0.00000 0.00000 0.00001 0.00001 -0.02647 D16 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00550 D17 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D19 0.03748 -0.00000 0.00000 -0.00000 -0.00000 0.03747 D20 -0.00657 -0.00000 0.00000 -0.00000 -0.00000 -0.00657 D21 -3.12136 -0.00000 0.00000 -0.00001 -0.00001 -3.12136 D22 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13376 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D24 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D25 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 0.00000 0.00000 -0.90783 D31 1.25809 0.00000 0.00000 0.00001 0.00001 1.25810 D32 -2.97604 -0.00000 0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 0.00000 0.00000 0.00001 0.00001 -2.97807 D34 -0.81215 0.00000 0.00000 0.00001 0.00001 -0.81214 D35 1.23691 -0.00000 0.00000 0.00001 0.00001 1.23691 D36 1.18837 0.00000 0.00000 0.00000 0.00000 1.18837 D37 -2.92889 0.00000 0.00000 0.00001 0.00001 -2.92889 D38 -0.87983 -0.00000 0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06912 -0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97028 -0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 0.00000 0.00000 0.00000 0.00000 -3.04869 D47 1.13463 0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 0.00000 0.00000 -1.06945 D58 3.11187 0.00000 0.00000 0.00000 0.00000 3.11187 D59 1.02159 0.00000 0.00000 0.00000 0.00000 1.02160 D60 -3.11832 0.00000 0.00000 0.00000 0.00000 -3.11832 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D63 1.93801 -0.00000 0.00000 -0.00000 -0.00000 1.93800 D64 -1.23222 -0.00000 0.00000 0.00000 0.00000 -1.23222 D65 -2.16752 -0.00000 0.00000 -0.00000 -0.00000 -2.16753 D66 0.94543 0.00000 0.00000 0.00000 0.00000 0.94544 D67 -0.10038 -0.00000 0.00000 -0.00000 -0.00000 -0.10039 D68 3.01258 0.00000 0.00000 0.00000 0.00000 3.01258 D69 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 0.00000 0.00000 -0.00001 -0.00001 -3.13464 D87 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D89 -3.04036 -0.00000 0.00000 -0.00007 -0.00007 -3.04043 D90 0.10198 -0.00000 0.00000 -0.00007 -0.00007 0.10191 D91 0.10663 -0.00000 0.00000 -0.00007 -0.00007 0.10655 D92 -3.03422 -0.00000 0.00000 -0.00007 -0.00007 -3.03430 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000043 0.000004 NO Predicted change in Energy=-1.389400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730747 2.573130 2 9 0 -3.567915 -1.090237 1.752928 3 9 0 -7.014348 -1.105421 -1.411757 4 8 0 -0.869918 0.259124 -1.274026 5 7 0 -2.106308 2.040714 0.703489 6 7 0 1.543503 -1.027871 0.242229 7 7 0 -1.797465 2.734075 -0.414078 8 7 0 -3.462437 3.760851 0.708613 9 7 0 8.630861 0.988190 -1.660698 10 6 0 -1.555183 -0.221015 -0.146506 11 6 0 -0.890258 -1.574979 0.260683 12 6 0 -1.417049 0.802580 1.005377 13 6 0 -3.035683 -0.462139 -0.472678 14 6 0 -0.804276 -2.529800 -0.933127 15 6 0 0.472516 -1.397060 0.874951 16 6 0 -3.968320 -0.881654 0.476788 17 6 0 -3.517375 -0.273625 -1.770357 18 6 0 2.644711 -0.978638 1.067314 19 6 0 -5.305811 -1.104433 0.193776 20 6 0 -4.851177 -0.484624 -2.105997 21 6 0 -3.101089 2.664937 1.355280 22 6 0 2.396618 -1.327555 2.372466 23 6 0 -5.725536 -0.896825 -1.112146 24 6 0 3.938127 -0.566814 0.502323 25 6 0 -2.640849 3.753588 -0.366373 26 6 0 5.121907 -0.608957 1.254163 27 6 0 3.997760 -0.117126 -0.824980 28 6 0 6.328513 -0.209911 0.703462 29 6 0 5.199926 0.283606 -1.386362 30 6 0 6.375436 0.240836 -0.624070 31 6 0 7.618768 0.652823 -1.196238 32 1 0 -1.537150 -2.017067 1.025079 33 1 0 -0.355837 1.022707 1.147674 34 1 0 -1.831614 0.413280 1.935269 35 1 0 -0.144040 -2.117007 -1.697076 36 1 0 -1.793258 -2.690965 -1.369774 37 1 0 -0.407319 -3.496449 -0.612102 38 1 0 -1.048429 1.217797 -1.335571 39 1 0 -2.809548 0.040325 -2.529203 40 1 0 -5.992639 -1.428040 0.966596 41 1 0 -5.212720 -0.335067 -3.117052 42 1 0 -3.517939 2.295147 2.281825 43 1 0 3.079456 -1.364562 3.209117 44 1 0 -2.653870 4.514884 -1.134189 45 1 0 5.107748 -0.963751 2.279587 46 1 0 3.082850 -0.086551 -1.406098 47 1 0 7.238763 -0.247379 1.292430 48 1 0 5.236091 0.631625 -2.413315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435134 0.000000 3 F 8.743741 4.679035 0.000000 4 O 4.622012 4.273454 6.295631 0.000000 5 N 5.083337 3.611159 6.201717 2.934841 0.000000 6 N 2.562673 5.330355 8.716565 3.127297 4.790626 7 N 5.942562 4.738752 6.553851 2.779431 1.350959 8 N 7.164017 4.963343 6.386913 4.786868 2.190430 9 N 9.355745 12.836777 15.786633 9.536554 11.044636 10 C 3.867712 2.900773 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680100 2.961049 6.388487 2.406320 1.448858 13 C 5.016750 2.372994 4.138292 2.419280 2.917428 14 C 3.915051 4.113992 6.389283 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300932 16 C 5.226462 1.353649 3.590956 3.737221 3.472567 17 C 6.256459 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251339 9.972929 4.400745 5.641014 19 C 6.530433 2.334832 2.344533 4.867328 4.515372 20 C 7.399077 4.111548 2.355137 4.134701 4.669566 21 C 5.965341 3.804915 6.098007 4.204677 1.343158 22 C 1.713465 6.001317 10.145737 5.146331 5.865754 23 C 7.491583 3.591850 1.339521 4.993941 5.002447 24 C 3.981114 7.627493 11.131510 5.191810 6.585960 25 C 7.083202 5.367824 6.620446 4.021357 2.089085 26 C 4.708440 8.717419 12.435525 6.561042 7.718231 27 C 4.974111 8.051831 11.071926 4.902805 6.652228 28 C 6.082935 9.990778 13.539130 7.479831 8.729921 29 C 6.292521 9.413693 12.293028 6.070933 7.799741 30 C 6.769717 10.309806 13.480326 7.274472 8.771657 31 C 8.195135 11.699475 14.739945 8.498168 10.005614 32 H 2.771163 2.347932 6.063742 3.303351 4.110104 33 H 3.289644 3.892083 7.444151 2.590747 2.073110 34 H 3.410926 2.304030 6.353721 3.353833 2.059436 35 H 4.378516 4.967867 6.950241 2.520291 5.186507 36 H 4.785723 3.932302 5.456692 3.092692 5.175442 37 H 3.819366 4.623050 7.071725 3.841415 5.939488 38 H 5.213685 4.605829 6.402761 0.977092 2.440096 39 H 6.464822 4.493321 4.499085 2.320669 3.866058 40 H 6.931580 2.571326 2.608550 5.840306 5.215846 41 H 8.354726 5.195418 2.597564 4.754969 5.467236 42 H 5.869557 3.426814 6.118112 4.878677 2.132741 43 H 2.448618 6.810527 11.104257 6.191324 6.690757 44 H 8.018327 6.370895 7.118894 4.616658 3.130240 45 H 4.440945 8.692554 12.672463 7.060884 7.972045 46 H 4.900068 7.430983 10.148475 3.970052 5.991909 47 H 6.784564 10.849274 14.532723 8.520208 9.639117 48 H 7.115455 9.891052 12.413448 6.222546 8.100050 6 7 8 9 10 6 N 0.000000 7 N 5.073958 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646698 12.631276 0.000000 10 C 3.225521 2.977054 4.497122 10.368725 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397255 1.547147 13 C 4.669057 3.428178 4.405816 11.816222 1.535060 14 C 3.024784 5.381841 7.023776 10.095912 2.552082 15 C 1.297555 4.886786 6.489650 8.870035 2.556955 16 C 5.518748 4.310423 4.675737 12.915283 2.578404 17 C 5.498352 3.720732 4.735537 12.214084 2.547520 18 C 1.376899 5.975926 7.738777 6.866182 4.436943 19 C 6.849913 5.235659 5.228200 14.214394 3.868260 20 C 6.833828 4.748449 5.279649 13.569555 3.843523 21 C 6.037213 2.198828 1.322792 12.228911 3.601931 22 C 2.314201 6.469312 7.936549 7.777845 4.815224 23 C 7.395297 5.394485 5.489146 14.490008 4.333707 24 C 2.452437 6.680769 8.575522 5.396151 5.542293 25 C 6.382911 1.324002 1.353016 11.677935 4.126074 26 C 3.742255 7.863625 9.647995 4.833224 6.833440 27 C 2.826972 6.471693 8.546645 4.835885 5.595202 28 C 4.876282 8.714785 10.565495 3.510769 7.929391 29 C 4.212092 7.477541 9.566435 3.513263 6.886464 30 C 5.070274 8.547318 10.533294 2.592311 7.958398 31 C 6.465507 9.675166 11.665393 1.162981 9.275070 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938060 2.728762 4.164273 9.415354 2.158745 34 H 4.041623 3.302527 3.920522 11.078127 2.193748 35 H 2.791939 5.283266 7.165774 9.308193 2.826725 36 H 4.061823 5.508577 6.980815 11.058168 2.766534 37 H 3.260286 6.386795 7.984137 10.143976 3.501833 38 H 3.774996 1.925955 4.058724 9.687471 1.934129 39 H 5.269813 3.571324 4.975141 11.512415 2.705360 40 H 7.581443 6.068685 5.778674 15.052827 4.731482 41 H 7.577024 5.328195 5.871605 13.982729 4.713250 42 H 6.389100 3.228093 2.150899 12.839197 4.010023 43 H 3.357817 7.328761 8.678637 7.750396 5.835048 44 H 7.087637 2.103157 2.149015 11.834692 4.960985 45 H 4.105945 8.283219 9.911503 5.634557 7.129673 46 H 2.443902 5.723417 7.881325 5.656883 4.807910 47 H 5.843635 9.667195 11.442133 3.490778 8.910932 48 H 4.841596 7.608426 9.757196 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836068 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674546 4.435591 5.908065 4.278246 2.220476 19 C 4.441059 4.406571 2.451568 4.854421 5.825693 20 C 4.741194 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535112 3.622749 6.123516 5.431499 22 C 3.914640 4.577168 6.193036 4.755846 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550334 7.042415 5.329561 3.583102 25 C 5.643704 3.476756 4.235511 6.570783 6.145169 26 C 6.169791 6.694197 8.339653 6.602539 4.730935 27 C 5.215047 5.789319 7.050707 5.375150 4.117686 28 C 7.360036 7.817290 9.441139 7.677044 5.977578 29 C 6.577039 7.055077 8.319629 6.646136 5.503325 30 C 7.541239 7.980819 9.438552 7.701962 6.306682 31 C 8.915674 9.301373 10.737040 9.008107 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830963 4.236135 3.116187 35 H 2.164129 4.177056 3.549555 1.090838 2.741129 36 H 2.172377 4.241195 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405894 2.741523 3.777044 3.746620 39 H 3.751845 3.874706 2.129061 3.629616 4.942295 40 H 5.153076 5.090500 3.427544 5.633998 6.465879 41 H 5.624069 5.718023 3.427586 5.387092 7.027505 42 H 5.095842 2.875903 3.927148 6.401563 5.615640 43 H 4.949360 5.456329 7.194784 5.796494 3.499361 44 H 6.491720 4.459672 5.035289 7.286220 6.982980 45 H 6.358117 6.878700 8.610578 6.908406 4.862729 46 H 4.558417 5.182167 6.200708 4.615509 3.706003 47 H 8.301084 8.723984 10.427174 8.651764 6.875911 48 H 7.039284 7.482042 8.566483 6.976503 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391475 8.154894 2.424832 0.000000 21 C 3.755282 4.310226 6.809756 4.518633 4.996297 22 C 6.656190 7.297196 1.373577 8.007740 8.561407 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799715 1.470285 9.264698 9.168530 25 C 4.894749 4.354070 7.237857 5.569216 5.086677 26 C 9.127480 9.159550 2.511588 10.493199 10.524663 27 C 8.107868 7.575980 2.480669 9.411114 8.948728 28 C 10.321211 10.152111 3.780705 11.679789 11.530568 29 C 9.427932 8.743529 3.760706 10.714197 10.106074 30 C 10.462560 9.972280 4.273898 11.786864 11.347213 31 C 11.807381 11.189353 5.703208 13.117349 12.554719 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607649 5.471461 5.750348 34 H 2.893014 4.128594 4.767418 4.172086 5.124043 35 H 4.569124 3.844843 4.088382 5.589679 4.998903 36 H 3.378504 2.996093 5.344814 4.159303 3.841982 37 H 4.550116 4.626078 4.298221 5.510572 5.572314 38 H 4.027171 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681449 4.797789 7.083147 4.371909 5.362614 43 H 7.574296 8.336875 2.219293 8.914744 9.587474 44 H 5.783221 4.907156 7.943573 6.353976 5.546860 45 H 9.253747 9.553590 2.745246 10.621329 10.892341 46 H 7.341420 6.612915 2.665625 8.600309 7.974779 47 H 11.254611 11.183732 4.657330 12.621724 12.560741 48 H 9.765443 8.823607 4.628496 10.997387 10.153493 21 22 23 24 25 21 C 0.000000 22 C 6.870185 0.000000 23 C 5.065773 8.848584 0.000000 24 C 7.792452 2.540160 9.803152 0.000000 25 C 2.088318 7.661288 5.630081 7.918550 0.000000 26 C 8.851343 3.032191 11.106273 1.402987 9.050874 27 C 7.930136 3.775242 9.758733 1.402679 7.698303 28 C 9.879626 4.415258 12.209356 2.425239 9.864245 29 C 9.060584 4.958141 10.992467 2.425382 8.634750 30 C 9.979911 5.222075 12.164128 2.803843 9.679837 31 C 11.201526 6.627850 13.434245 4.233172 10.750031 32 H 4.947333 4.214903 4.833762 5.688160 6.037777 33 H 3.205686 3.820976 6.133926 4.623979 3.869280 34 H 2.649134 4.593430 5.115245 6.025266 4.136432 35 H 6.397500 4.862031 5.743177 4.889227 6.516803 36 H 6.149961 5.780858 4.329909 6.392616 6.577042 37 H 7.006402 4.633985 5.940666 5.357949 7.590262 38 H 3.680802 5.665396 5.137789 5.606107 3.147282 39 H 4.697105 7.280221 3.374801 7.422256 4.300537 40 H 5.026390 8.506833 2.162106 9.978846 6.313523 41 H 5.784528 9.435140 2.144341 9.843352 5.558584 42 H 1.081200 6.936439 5.155697 8.182321 3.147902 43 H 7.607411 1.080565 9.819367 2.949653 8.467673 44 H 3.133651 8.481636 6.222717 8.482703 1.081334 45 H 9.022568 2.737007 11.352021 2.164310 9.449611 46 H 7.310061 4.035908 8.850458 2.145745 6.970540 47 H 10.742349 5.077363 13.201394 3.408886 10.787312 48 H 9.372579 5.899550 11.143897 3.409092 8.716812 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810161 6.137403 8.076999 7.516405 8.392070 33 H 5.716585 4.913694 6.811550 6.150945 7.004316 34 H 7.061185 6.471623 8.276074 7.777699 8.598583 35 H 6.222075 4.681301 7.161951 5.866640 7.015293 36 H 7.683704 6.360608 8.741688 7.599538 8.710861 37 H 6.510983 5.556065 7.609434 6.806578 7.744238 38 H 6.936627 5.244687 7.785582 6.318009 7.521600 39 H 8.811549 7.019159 9.696231 8.094254 9.382626 40 H 11.148395 10.234075 12.384017 11.564586 12.581123 41 H 11.224395 9.493894 12.157798 10.573611 11.867265 42 H 9.172614 8.482749 10.281983 9.669699 10.513957 43 H 2.926498 4.321263 4.262382 5.322713 5.304160 44 H 9.613567 8.111430 10.314255 8.924652 10.002803 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320161 3.263550 0.000000 34 H 9.958587 2.611847 1.780343 0.000000 35 H 8.257360 3.059554 4.242083 4.737529 0.000000 36 H 9.989859 2.501010 4.711166 4.534436 1.776647 37 H 9.054047 2.479002 4.849973 4.878903 1.774639 38 H 8.686710 4.034336 2.585392 3.458181 3.474123 39 H 10.530989 4.299393 4.528266 4.585516 3.528661 40 H 13.938373 4.494637 6.149185 4.652195 6.463430 41 H 13.012015 5.787589 6.604600 6.125181 5.557262 42 H 11.782208 4.908985 3.592254 2.550533 6.832420 43 H 6.639455 5.148673 4.663673 5.376060 5.918431 44 H 10.974810 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843825 5.922669 7.083045 6.687684 46 H 4.600573 5.566140 4.424565 5.963767 3.823642 47 H 2.673619 8.956557 7.701430 9.117097 8.181591 48 H 2.675608 8.044558 6.641028 8.301223 6.083895 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136409 4.685589 2.431612 0.000000 40 H 4.968742 6.161688 6.061818 4.950633 0.000000 41 H 4.505103 6.273833 4.788150 2.502343 4.298725 42 H 6.416386 7.182852 4.510512 5.360227 4.660052 43 H 6.816813 5.595021 6.660496 8.341606 9.345365 44 H 7.260882 8.336727 3.672707 4.689561 7.132953 45 H 7.995311 6.722529 7.465055 9.317521 11.187408 46 H 5.528175 4.943594 4.332870 5.999817 9.475957 47 H 9.728096 8.523278 8.816501 10.754357 13.287969 48 H 7.844764 7.220349 6.403149 8.068170 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480480 7.601248 0.000000 44 H 5.831080 4.164493 9.289953 0.000000 45 H 11.663234 9.220787 2.266858 10.095148 0.000000 46 H 8.473819 7.927401 4.788897 7.359150 4.295808 47 H 13.209491 11.097296 4.713981 11.244190 2.455379 48 H 10.517004 10.071975 6.344098 8.886357 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706068178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2441 677. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000240 -0.000001342 -0.000000943 2 9 0.000000184 -0.000001131 -0.000000217 3 9 -0.000000004 0.000000425 -0.000000030 4 8 -0.000000145 0.000000616 0.000000195 5 7 0.000000031 -0.000000620 0.000001268 6 7 0.000000026 -0.000000087 -0.000000615 7 7 -0.000000203 0.000000119 0.000001640 8 7 -0.000000143 -0.000000446 0.000002145 9 7 -0.000000188 0.000001270 -0.000000021 10 6 0.000000113 0.000000063 0.000000117 11 6 0.000000157 -0.000000255 -0.000000702 12 6 0.000000048 -0.000000547 0.000000546 13 6 0.000000062 0.000000119 -0.000000028 14 6 0.000000043 0.000000452 -0.000001236 15 6 0.000000120 -0.000000367 -0.000000739 16 6 0.000000035 -0.000000471 -0.000000072 17 6 -0.000000211 0.000000780 0.000000035 18 6 0.000000073 -0.000000452 -0.000000676 19 6 -0.000000031 -0.000000361 -0.000000227 20 6 -0.000000163 0.000000867 0.000000184 21 6 0.000000019 -0.000000852 0.000001634 22 6 0.000000221 -0.000001167 -0.000000791 23 6 0.000000001 0.000000337 -0.000000088 24 6 0.000000034 -0.000000103 -0.000000552 25 6 -0.000000233 0.000000097 0.000002361 26 6 0.000000239 -0.000000413 -0.000000647 27 6 -0.000000070 0.000000637 -0.000000330 28 6 0.000000079 -0.000000072 -0.000000632 29 6 -0.000000018 0.000001006 -0.000000098 30 6 -0.000000033 0.000000599 -0.000000204 31 6 -0.000000205 0.000000967 -0.000000108 32 1 0.000000146 -0.000000646 -0.000000913 33 1 -0.000000002 -0.000000642 0.000000619 34 1 0.000000105 -0.000001135 0.000000404 35 1 -0.000000022 0.000000898 -0.000001076 36 1 0.000000010 0.000000642 -0.000001270 37 1 0.000000109 0.000000300 -0.000001786 38 1 -0.000000140 0.000000641 0.000000809 39 1 -0.000000172 0.000001207 0.000000287 40 1 0.000000139 -0.000000807 -0.000000275 41 1 -0.000000193 0.000001405 0.000000275 42 1 -0.000000005 -0.000001425 0.000001605 43 1 0.000000316 -0.000001588 -0.000000881 44 1 -0.000000293 0.000000448 0.000002662 45 1 0.000000198 -0.000001023 -0.000000820 46 1 -0.000000116 0.000000902 -0.000000213 47 1 0.000000059 -0.000000378 -0.000000623 48 1 -0.000000218 0.000001532 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000042 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 72 DE= -4.96D-11 DEPred=-1.39D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00123 0.00264 0.00287 0.00360 0.00525 Eigenvalues --- 0.00586 0.00972 0.01298 0.01420 0.01485 Eigenvalues --- 0.01798 0.01910 0.01974 0.02051 0.02063 Eigenvalues --- 0.02126 0.02131 0.02152 0.02163 0.02174 Eigenvalues --- 0.02183 0.02196 0.02202 0.02223 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02288 0.02349 Eigenvalues --- 0.02472 0.02511 0.02599 0.02890 0.03895 Eigenvalues --- 0.04837 0.04903 0.05523 0.05609 0.05682 Eigenvalues --- 0.05699 0.05856 0.06196 0.06539 0.06699 Eigenvalues --- 0.06949 0.08198 0.08352 0.09339 0.12422 Eigenvalues --- 0.14478 0.14958 0.15405 0.15974 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16018 Eigenvalues --- 0.16054 0.16090 0.16215 0.16874 0.17660 Eigenvalues --- 0.17798 0.18777 0.20279 0.22030 0.22167 Eigenvalues --- 0.22719 0.22796 0.23267 0.23987 0.24090 Eigenvalues --- 0.24320 0.24643 0.24831 0.24957 0.25050 Eigenvalues --- 0.25094 0.25784 0.25834 0.26380 0.27112 Eigenvalues --- 0.27392 0.28439 0.29408 0.30526 0.30737 Eigenvalues --- 0.32398 0.33092 0.33605 0.34444 0.34493 Eigenvalues --- 0.34531 0.34577 0.34816 0.34983 0.35201 Eigenvalues --- 0.35396 0.35424 0.35473 0.35501 0.35535 Eigenvalues --- 0.35581 0.35646 0.35719 0.36022 0.36046 Eigenvalues --- 0.36267 0.41352 0.41854 0.42412 0.42838 Eigenvalues --- 0.43158 0.44626 0.44930 0.45586 0.46261 Eigenvalues --- 0.46648 0.47082 0.47511 0.47571 0.47700 Eigenvalues --- 0.48368 0.48754 0.49487 0.50445 0.52433 Eigenvalues --- 0.53227 0.54327 0.55503 0.56680 0.61094 Eigenvalues --- 0.63550 0.67550 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.06544457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23093772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79057 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 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-0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.043870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730732 2.573145 2 9 0 -3.567919 -1.090226 1.752934 3 9 0 -7.014344 -1.105437 -1.411761 4 8 0 -0.869916 0.259115 -1.274024 5 7 0 -2.106308 2.040720 0.703474 6 7 0 1.543501 -1.027870 0.242239 7 7 0 -1.797457 2.734074 -0.414095 8 7 0 -3.462439 3.760855 0.708575 9 7 0 8.630854 0.988204 -1.660700 10 6 0 -1.555183 -0.221016 -0.146502 11 6 0 -0.890259 -1.574977 0.260699 12 6 0 -1.417052 0.802588 1.005375 13 6 0 -3.035682 -0.462143 -0.472675 14 6 0 -0.804277 -2.529808 -0.933103 15 6 0 0.472516 -1.397053 0.874965 16 6 0 -3.968321 -0.881653 0.476791 17 6 0 -3.517371 -0.273639 -1.770357 18 6 0 2.644713 -0.978635 1.067320 19 6 0 -5.305811 -1.104436 0.193777 20 6 0 -4.851171 -0.484642 -2.105999 21 6 0 -3.101096 2.664945 1.355252 22 6 0 2.396623 -1.327545 2.372475 23 6 0 -5.725532 -0.896837 -1.112148 24 6 0 3.938127 -0.566814 0.502325 25 6 0 -2.640842 3.753587 -0.366403 26 6 0 5.121923 -0.609042 1.254134 27 6 0 3.997741 -0.117042 -0.824950 28 6 0 6.328528 -0.209992 0.703432 29 6 0 5.199906 0.283695 -1.386333 30 6 0 6.375432 0.240843 -0.624070 31 6 0 7.618762 0.652833 -1.196240 32 1 0 -1.537151 -2.017058 1.025099 33 1 0 -0.355840 1.022715 1.147673 34 1 0 -1.831620 0.413296 1.935268 35 1 0 -0.144041 -2.117021 -1.697055 36 1 0 -1.793259 -2.690977 -1.369748 37 1 0 -0.407320 -3.496454 -0.612070 38 1 0 -1.048424 1.217788 -1.335574 39 1 0 -2.809542 0.040307 -2.529203 40 1 0 -5.992641 -1.428038 0.966597 41 1 0 -5.212712 -0.335093 -3.117056 42 1 0 -3.517955 2.295160 2.281796 43 1 0 3.079462 -1.364543 3.209125 44 1 0 -2.653856 4.514878 -1.134224 45 1 0 5.107778 -0.963912 2.279532 46 1 0 3.082819 -0.086404 -1.406046 47 1 0 7.238790 -0.247528 1.292375 48 1 0 5.236057 0.631781 -2.413264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201720 2.934839 0.000000 6 N 2.562674 5.330357 8.716562 3.127293 4.790626 7 N 5.942564 4.738758 6.553861 2.779430 1.350959 8 N 7.164026 4.963346 6.386913 4.786864 2.190430 9 N 9.355743 12.836776 15.786624 9.536546 11.044626 10 C 3.867715 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391586 3.840325 12 C 3.680106 2.961051 6.388488 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389278 2.810450 5.026271 15 C 1.751724 4.146093 7.833723 3.027072 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612381 2.745758 3.669768 18 C 2.539318 6.251345 9.972928 4.400742 5.641019 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134700 4.669568 21 C 5.965351 3.804916 6.098004 4.204674 1.343158 22 C 1.713465 6.001326 10.145741 5.146330 5.865762 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627497 11.131507 5.191806 6.585962 25 C 7.083206 5.367829 6.620454 4.021354 2.089085 26 C 4.708441 8.717436 12.435529 6.561053 7.718277 27 C 4.974109 8.051819 11.071914 4.902779 6.652175 28 C 6.082935 9.990792 13.539132 7.479839 8.729958 29 C 6.292519 9.413682 12.293016 6.070911 7.799692 30 C 6.769715 10.309807 13.480320 7.274465 8.771651 31 C 8.195133 11.699475 14.739937 8.498160 10.005606 32 H 2.771165 2.347931 6.063743 3.303352 4.110103 33 H 3.289647 3.892083 7.444152 2.590748 2.073110 34 H 3.410936 2.304031 6.353721 3.353833 2.059437 35 H 4.378514 4.967864 6.950234 2.520292 5.186506 36 H 4.785722 3.932297 5.456686 3.092696 5.175442 37 H 3.819363 4.623047 7.071721 3.841416 5.939488 38 H 5.213684 4.605830 6.402764 0.977092 2.440093 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931588 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869571 3.426811 6.118101 4.878672 2.132741 43 H 2.448619 6.810537 11.104262 6.191322 6.690763 44 H 8.018329 6.370902 7.118906 4.616655 3.130240 45 H 4.440945 8.692582 12.672470 7.060905 7.972127 46 H 4.900065 7.430957 10.148456 3.970003 5.991809 47 H 6.784565 10.849296 14.532728 8.520224 9.639178 48 H 7.115453 9.891031 12.413430 6.222511 8.099969 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646678 12.631263 0.000000 10 C 3.225519 2.977056 4.497120 10.368720 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428183 4.405813 11.816216 1.535060 14 C 3.024783 5.381843 7.023773 10.095915 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556954 16 C 5.518748 4.310430 4.675738 12.915279 2.578405 17 C 5.498348 3.720738 4.735533 12.214075 2.547520 18 C 1.376899 5.975924 7.738784 6.866181 4.436944 19 C 6.849912 5.235668 5.228202 14.214389 3.868260 20 C 6.833824 4.748457 5.279645 13.569545 3.843523 21 C 6.037215 2.198828 1.322792 12.228904 3.601928 22 C 2.314201 6.469314 7.936560 7.777842 4.815227 23 C 7.395295 5.394494 5.489146 14.490000 4.333708 24 C 2.452437 6.680764 8.575526 5.396151 5.542292 25 C 6.382907 1.324001 1.353016 11.677914 4.126074 26 C 3.742252 7.863665 9.648052 4.833223 6.833453 27 C 2.826976 6.471629 8.546583 4.835885 5.595182 28 C 4.876280 8.714816 10.565543 3.510769 7.929401 29 C 4.212095 7.477479 9.566374 3.513262 6.886446 30 C 5.070274 8.547304 10.533287 2.592311 7.958394 31 C 6.465507 9.675148 11.665383 1.162981 9.275065 32 H 3.328931 4.971146 6.098460 10.937707 2.144467 33 H 2.938062 2.728759 4.164274 9.415350 2.158745 34 H 4.041627 3.302527 3.920523 11.078125 2.193748 35 H 2.791937 5.283265 7.165770 9.308197 2.826724 36 H 4.061822 5.508581 6.980811 11.058172 2.766535 37 H 3.260284 6.386795 7.984134 10.143981 3.501833 38 H 3.774990 1.925953 4.058720 9.687457 1.934130 39 H 5.269808 3.571327 4.975135 11.512404 2.705360 40 H 7.581442 6.068694 5.778677 15.052824 4.731482 41 H 7.577019 5.328203 5.871601 13.982718 4.713250 42 H 6.389105 3.228093 2.150899 12.839196 4.010018 43 H 3.357817 7.328759 8.678648 7.750391 5.835050 44 H 7.087631 2.103157 2.149015 11.834665 4.960985 45 H 4.105937 8.283296 9.911607 5.634558 7.129697 46 H 2.443910 5.723299 7.881208 5.656883 4.807872 47 H 5.843632 9.667251 11.442214 3.490777 8.910950 48 H 4.841601 7.608326 9.757091 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836064 4.488341 17 C 3.566565 3.643390 1.396974 3.626592 4.917212 18 C 3.674545 4.435597 5.908065 4.278243 2.220476 19 C 4.441058 4.406573 2.451568 4.854416 5.825693 20 C 4.741194 4.809447 2.442182 4.683560 6.169301 21 C 4.905384 2.535113 3.622745 6.123513 5.431501 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071928 5.092637 2.798781 5.188198 6.527988 24 C 4.938429 5.550339 7.042414 5.329559 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145167 26 C 6.169787 6.694234 8.339662 6.602514 4.730932 27 C 5.215050 5.789282 7.050690 5.375176 4.117688 28 C 7.360032 7.817320 9.441146 7.677024 5.977576 29 C 6.577042 7.055044 8.319613 6.646159 5.503326 30 C 7.541239 7.980818 9.438547 7.701963 6.306681 31 C 8.915674 9.301369 10.737034 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108485 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764701 1.090007 2.830962 4.236135 3.116191 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746616 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153075 5.090502 3.427544 5.633993 6.465880 41 H 5.624068 5.718023 3.427586 5.387088 7.027503 42 H 5.095840 2.875903 3.927139 6.401558 5.615645 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491719 4.459671 5.035293 7.286219 6.982977 45 H 6.358107 6.878764 8.610596 6.908361 4.862723 46 H 4.558424 5.182093 6.200678 4.615562 3.706007 47 H 8.301079 8.724031 10.427188 8.651734 6.875908 48 H 7.039290 7.481986 8.566459 6.976543 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755280 4.310220 6.809765 4.518631 4.996291 22 C 6.656196 7.297197 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264698 9.168526 25 C 4.894755 4.354072 7.237857 5.569223 5.086682 26 C 9.127492 9.159554 2.511587 10.493208 10.524665 27 C 8.107854 7.575963 2.480669 9.411102 8.948713 28 C 10.321220 10.152113 3.780704 11.679796 11.530568 29 C 9.427919 8.743512 3.760705 10.714185 10.106058 30 C 10.462558 9.972272 4.273897 11.786861 11.347205 31 C 11.807378 11.189344 5.703207 13.117345 12.554710 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893015 4.128594 4.767427 4.172086 5.124043 35 H 4.569120 3.844838 4.088379 5.589673 4.998897 36 H 3.378498 2.996092 5.344811 4.159296 3.841979 37 H 4.550114 4.626076 4.298216 5.510568 5.572311 38 H 4.027173 2.917035 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866589 8.649623 1.083376 3.410834 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681442 4.797778 7.083160 4.371900 5.362603 43 H 7.574303 8.336876 2.219292 8.914751 9.587476 44 H 5.783228 4.907160 7.943571 6.353986 5.546867 45 H 9.253767 9.553600 2.745244 10.621345 10.892348 46 H 7.341394 6.612887 2.665624 8.600287 7.974755 47 H 11.254627 11.183739 4.657330 12.621737 12.560746 48 H 9.765422 8.823582 4.628496 10.997367 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065769 8.848588 0.000000 24 C 7.792459 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630088 7.918547 0.000000 26 C 8.851399 3.032193 11.106277 1.402987 9.050922 27 C 7.930084 3.775238 9.758720 1.402678 7.698235 28 C 9.879673 4.415259 12.209359 2.425239 9.864284 29 C 9.060534 4.958137 10.992454 2.425382 8.634682 30 C 9.979909 5.222073 12.164122 2.803842 9.679822 31 C 11.201521 6.627848 13.434238 4.233171 10.750013 32 H 4.947331 4.214905 4.833762 5.688161 6.037778 33 H 3.205689 3.820983 6.133927 4.623984 3.869279 34 H 2.649135 4.593442 5.115246 6.025273 4.136432 35 H 6.397496 4.862028 5.743171 4.889224 6.516800 36 H 6.149956 5.780855 4.329904 6.392614 6.577043 37 H 7.006399 4.633979 5.940663 5.357945 7.590262 38 H 3.680798 5.665394 5.137792 5.606101 3.147279 39 H 4.697097 7.280220 3.374801 7.422249 4.300536 40 H 5.026389 8.506840 2.162105 9.978848 6.313531 41 H 5.784521 9.435140 2.144341 9.843346 5.558589 42 H 1.081201 6.936458 5.155686 8.182333 3.147903 43 H 7.607425 1.080565 9.819372 2.949652 8.467675 44 H 3.133651 8.481638 6.222728 8.482696 1.081334 45 H 9.022667 2.737011 11.352031 2.164309 9.449702 46 H 7.309959 4.035903 8.850436 2.145745 6.970415 47 H 10.742425 5.077366 13.201401 3.408886 10.787381 48 H 9.372491 5.899546 11.143877 3.409092 8.716699 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392070 33 H 5.716630 4.913650 6.811585 6.150907 7.004315 34 H 7.061224 6.471593 8.276105 7.777672 8.598585 35 H 6.222049 4.681329 7.161931 5.866665 7.015294 36 H 7.683681 6.360631 8.741670 7.599560 8.710862 37 H 6.510944 5.556105 7.609403 6.806613 7.744240 38 H 6.936647 5.244644 7.785597 6.317969 7.521588 39 H 8.811550 7.019141 9.696231 8.094235 9.382616 40 H 11.148406 10.234065 12.384026 11.564576 12.581121 41 H 11.224394 9.493879 12.157795 10.573595 11.867255 42 H 9.172675 8.482704 10.282035 9.669656 10.513961 43 H 2.926503 4.321256 4.262384 5.322706 5.304156 44 H 9.613613 8.111355 10.314291 8.924576 10.002784 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263547 0.000000 34 H 9.958587 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534436 1.776647 37 H 9.054051 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585390 3.458180 3.474123 39 H 10.530978 4.299394 4.528266 4.585515 3.528658 40 H 13.938371 4.494637 6.149187 4.652196 6.463424 41 H 13.012004 5.787590 6.604601 6.125180 5.557256 42 H 11.782208 4.908982 3.592258 2.550534 6.832415 43 H 6.639450 5.148675 4.663677 5.376072 5.918428 44 H 10.974786 6.969641 4.762681 5.188529 7.113230 45 H 4.582564 6.843815 5.922745 7.083111 6.687638 46 H 4.600573 5.566149 4.424478 5.963706 3.823705 47 H 2.673618 8.956552 7.701485 9.117146 8.181559 48 H 2.675608 8.044565 6.640965 8.301176 6.083939 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136411 4.685589 2.431614 0.000000 40 H 4.968735 6.161684 6.061821 4.950633 0.000000 41 H 4.505100 6.273831 4.788153 2.502343 4.298725 42 H 6.416378 7.182848 4.510508 5.360217 4.660045 43 H 6.816811 5.595017 6.660493 8.341605 9.345374 44 H 7.260884 8.336727 3.672704 4.689562 7.132964 45 H 7.995268 6.722457 7.465094 9.317528 11.187426 46 H 5.528223 4.943673 4.332788 5.999787 9.475937 47 H 9.728066 8.523229 8.816529 10.754361 13.287983 48 H 7.844803 7.220410 6.403086 8.068143 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240035 0.000000 43 H 10.480480 7.601268 0.000000 44 H 5.831087 4.164493 9.289952 0.000000 45 H 11.663236 9.220890 2.266873 10.095238 0.000000 46 H 8.473796 7.927310 4.788888 7.359017 4.295807 47 H 13.209491 11.097377 4.713986 11.244258 2.455381 48 H 10.516983 10.071898 6.344089 8.886232 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707315008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1607 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3377 1634. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000192 -0.000001411 -0.000001083 2 9 0.000000137 -0.000001093 -0.000000333 3 9 -0.000000189 0.000000389 -0.000000077 4 8 -0.000000017 0.000000534 0.000000196 5 7 -0.000000356 -0.000000361 0.000001470 6 7 0.000000057 -0.000000026 -0.000000546 7 7 -0.000000064 0.000000187 0.000001484 8 7 -0.000000089 -0.000000689 0.000002427 9 7 -0.000000237 0.000001258 -0.000000013 10 6 -0.000000043 -0.000000130 0.000000147 11 6 0.000000042 -0.000000079 -0.000000730 12 6 0.000000122 -0.000000688 0.000000515 13 6 -0.000000118 0.000000122 -0.000000221 14 6 0.000000064 0.000000385 -0.000001310 15 6 0.000000212 -0.000000479 -0.000000587 16 6 0.000000092 -0.000000462 0.000000015 17 6 -0.000000021 0.000000791 0.000000267 18 6 0.000000051 -0.000000527 -0.000000736 19 6 0.000000053 -0.000000363 -0.000000146 20 6 -0.000000220 0.000000881 0.000000119 21 6 0.000000057 -0.000000909 0.000001666 22 6 0.000000246 -0.000001117 -0.000000745 23 6 0.000000161 0.000000372 -0.000000008 24 6 0.000000145 -0.000000091 -0.000000498 25 6 -0.000000226 0.000000059 0.000002235 26 6 0.000000139 -0.000000401 -0.000000644 27 6 -0.000000065 0.000000626 -0.000000394 28 6 -0.000000101 -0.000000143 -0.000000376 29 6 -0.000000112 0.000000932 -0.000000139 30 6 -0.000000047 0.000000677 -0.000000418 31 6 -0.000000038 0.000001009 -0.000000163 32 1 0.000000242 -0.000000608 -0.000000910 33 1 0.000000051 -0.000000612 0.000000650 34 1 0.000000076 -0.000001149 0.000000399 35 1 -0.000000039 0.000000890 -0.000001055 36 1 0.000000040 0.000000651 -0.000001247 37 1 0.000000099 0.000000307 -0.000001795 38 1 -0.000000170 0.000000751 0.000000782 39 1 -0.000000182 0.000001201 0.000000275 40 1 0.000000142 -0.000000813 -0.000000272 41 1 -0.000000213 0.000001415 0.000000219 42 1 0.000000062 -0.000001308 0.000001445 43 1 0.000000309 -0.000001561 -0.000000896 44 1 -0.000000301 0.000000504 0.000002626 45 1 0.000000213 -0.000000963 -0.000000806 46 1 -0.000000068 0.000000880 -0.000000227 47 1 0.000000139 -0.000000356 -0.000000545 48 1 -0.000000223 0.000001518 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000046 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 73 DE= 5.28D-11 DEPred=-2.04D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00226 0.00298 0.00351 0.00524 Eigenvalues --- 0.00599 0.00975 0.01295 0.01425 0.01488 Eigenvalues --- 0.01798 0.01916 0.01981 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02174 Eigenvalues --- 0.02185 0.02198 0.02202 0.02226 0.02235 Eigenvalues --- 0.02245 0.02264 0.02269 0.02288 0.02358 Eigenvalues --- 0.02475 0.02510 0.02596 0.02892 0.03904 Eigenvalues --- 0.04866 0.04916 0.05524 0.05610 0.05682 Eigenvalues --- 0.05696 0.05849 0.06191 0.06545 0.06718 Eigenvalues --- 0.06943 0.08237 0.08358 0.09346 0.12479 Eigenvalues --- 0.14667 0.15009 0.15426 0.15977 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16053 0.16089 0.16220 0.16879 0.17703 Eigenvalues --- 0.17812 0.18779 0.20138 0.22030 0.22184 Eigenvalues --- 0.22717 0.22869 0.23307 0.24022 0.24103 Eigenvalues --- 0.24413 0.24642 0.24829 0.24956 0.25046 Eigenvalues --- 0.25100 0.25783 0.25837 0.26409 0.27156 Eigenvalues --- 0.27383 0.28449 0.29402 0.30491 0.30831 Eigenvalues --- 0.32419 0.33104 0.33602 0.34444 0.34494 Eigenvalues --- 0.34534 0.34580 0.34814 0.34999 0.35221 Eigenvalues --- 0.35395 0.35425 0.35475 0.35498 0.35540 Eigenvalues --- 0.35586 0.35645 0.35725 0.36014 0.36057 Eigenvalues --- 0.36254 0.41369 0.41891 0.42434 0.42839 Eigenvalues --- 0.43171 0.44585 0.44999 0.45604 0.46282 Eigenvalues --- 0.46641 0.47089 0.47512 0.47578 0.47724 Eigenvalues --- 0.48372 0.48790 0.49547 0.50445 0.52469 Eigenvalues --- 0.53256 0.54396 0.55609 0.56711 0.61139 Eigenvalues --- 0.63544 0.67531 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.16777371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50945 0.49055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.616485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730745 2.573136 2 9 0 -3.567917 -1.090233 1.752931 3 9 0 -7.014347 -1.105428 -1.411757 4 8 0 -0.869917 0.259117 -1.274026 5 7 0 -2.106308 2.040717 0.703480 6 7 0 1.543502 -1.027870 0.242235 7 7 0 -1.797460 2.734073 -0.414089 8 7 0 -3.462434 3.760856 0.708592 9 7 0 8.630856 0.988201 -1.660698 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890258 -1.574979 0.260692 12 6 0 -1.417050 0.802584 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529806 -0.933114 15 6 0 0.472516 -1.397057 0.874958 16 6 0 -3.968320 -0.881654 0.476790 17 6 0 -3.517374 -0.273633 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851175 -0.484633 -2.105997 21 6 0 -3.101090 2.664943 1.355264 22 6 0 2.396621 -1.327554 2.372470 23 6 0 -5.725534 -0.896830 -1.112146 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640842 3.753588 -0.366390 26 6 0 5.121915 -0.609001 1.254148 27 6 0 3.997749 -0.117081 -0.824964 28 6 0 6.328520 -0.209951 0.703447 29 6 0 5.199915 0.283654 -1.386346 30 6 0 6.375433 0.240842 -0.624069 31 6 0 7.618764 0.652831 -1.196238 32 1 0 -1.537150 -2.017063 1.025090 33 1 0 -0.355839 1.022710 1.147674 34 1 0 -1.831618 0.413288 1.935267 35 1 0 -0.144041 -2.117017 -1.697064 36 1 0 -1.793260 -2.690971 -1.369760 37 1 0 -0.407321 -3.496453 -0.612085 38 1 0 -1.048425 1.217791 -1.335573 39 1 0 -2.809545 0.040315 -2.529203 40 1 0 -5.992640 -1.428038 0.966597 41 1 0 -5.212717 -0.335080 -3.117053 42 1 0 -3.517945 2.295158 2.281809 43 1 0 3.079460 -1.364558 3.209120 44 1 0 -2.653859 4.514881 -1.134209 45 1 0 5.107764 -0.963834 2.279558 46 1 0 3.082833 -0.086474 -1.406071 47 1 0 7.238776 -0.247455 1.292402 48 1 0 5.236072 0.631709 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083344 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127295 4.790624 7 N 5.942566 4.738756 6.553856 2.779430 1.350959 8 N 7.164025 4.963349 6.386915 4.786866 2.190430 9 N 9.355744 12.836776 15.786628 9.536549 11.044628 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972929 4.400744 5.641016 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965351 3.804919 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191808 6.585960 25 C 7.083208 5.367829 6.620451 4.021356 2.089085 26 C 4.708441 8.717427 12.435527 6.561048 7.718254 27 C 4.974110 8.051824 11.071920 4.902791 6.652198 28 C 6.082935 9.990785 13.539131 7.479835 8.729939 29 C 6.292520 9.413687 12.293022 6.070921 7.799713 30 C 6.769716 10.309806 13.480323 7.274468 8.771651 31 C 8.195134 11.699474 14.739941 8.498163 10.005607 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289649 3.892083 7.444151 2.590749 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785721 3.932299 5.456690 3.092693 5.175442 37 H 3.819362 4.623047 7.071723 3.841415 5.939488 38 H 5.213686 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426817 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690764 44 H 8.018331 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692568 12.672467 7.060895 7.972087 46 H 4.900067 7.430969 10.148465 3.970026 5.991855 47 H 6.784564 10.849285 14.532726 8.520216 9.639147 48 H 7.115454 9.891040 12.413439 6.222527 8.100005 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646684 12.631263 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397251 1.547147 13 C 4.669055 3.428180 4.405817 11.816219 1.535060 14 C 3.024785 5.381842 7.023775 10.095915 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310428 4.675741 12.915280 2.578404 17 C 5.498350 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975925 7.738780 6.866181 4.436944 19 C 6.849913 5.235664 5.228205 14.214391 3.868260 20 C 6.833826 4.748452 5.279648 13.569550 3.843523 21 C 6.037213 2.198828 1.322792 12.228903 3.601931 22 C 2.314201 6.469315 7.936557 7.777844 4.815227 23 C 7.395296 5.394489 5.489148 14.490004 4.333707 24 C 2.452437 6.680765 8.575521 5.396151 5.542292 25 C 6.382907 1.324002 1.353016 11.677918 4.126075 26 C 3.742254 7.863644 9.648022 4.833224 6.833447 27 C 2.826974 6.471657 8.546609 4.835884 5.595191 28 C 4.876281 8.714799 10.565516 3.510769 7.929396 29 C 4.212093 7.477506 9.566399 3.513262 6.886454 30 C 5.070274 8.547308 10.533286 2.592311 7.958395 31 C 6.465507 9.675154 11.665382 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938059 2.728761 4.164273 9.415351 2.158745 34 H 4.041625 3.302527 3.920523 11.078125 2.193748 35 H 2.791938 5.283265 7.165773 9.308196 2.826725 36 H 4.061824 5.508578 6.980814 11.058171 2.766534 37 H 3.260288 6.386795 7.984137 10.143982 3.501833 38 H 3.774991 1.925953 4.058722 9.687462 1.934130 39 H 5.269810 3.571324 4.975138 11.512410 2.705360 40 H 7.581442 6.068691 5.778679 15.052825 4.731482 41 H 7.577022 5.328198 5.871604 13.982724 4.713250 42 H 6.389102 3.228093 2.150899 12.839193 4.010022 43 H 3.357817 7.328763 8.678645 7.750394 5.835051 44 H 7.087631 2.103157 2.149015 11.834672 4.960986 45 H 4.105941 8.283258 9.911555 5.634558 7.129685 46 H 2.443906 5.723353 7.881260 5.656883 4.807890 47 H 5.843634 9.667222 11.442172 3.490778 8.910941 48 H 4.841598 7.608370 9.757136 3.495431 7.210173 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694216 8.339658 6.602527 4.730933 27 C 5.215049 5.789299 7.050698 5.375165 4.117687 28 C 7.360034 7.817305 9.441142 7.677035 5.977577 29 C 6.577041 7.055058 8.319620 6.646150 5.503325 30 C 7.541239 7.980817 9.438549 7.701964 6.306682 31 C 8.915674 9.301369 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878734 8.610587 6.908383 4.862726 46 H 4.558421 5.182127 6.200693 4.615538 3.706006 47 H 8.301082 8.724007 10.427181 8.651749 6.875909 48 H 7.039287 7.482011 8.566470 6.976526 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809760 4.518634 4.996294 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168528 25 C 4.894755 4.354071 7.237856 5.569222 5.086681 26 C 9.127486 9.159553 2.511587 10.493204 10.524664 27 C 8.107861 7.575972 2.480669 9.411108 8.948721 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427925 8.743521 3.760706 10.714190 10.106066 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767423 4.172084 5.124041 35 H 4.569122 3.844842 4.088380 5.589676 4.998901 36 H 3.378501 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626078 4.298220 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797784 7.083154 4.371907 5.362610 43 H 7.574301 8.336877 2.219292 8.914748 9.587477 44 H 5.783227 4.907159 7.943571 6.353984 5.546865 45 H 9.253758 9.553595 2.745245 10.621337 10.892345 46 H 7.341406 6.612901 2.665625 8.600298 7.974767 47 H 11.254619 11.183736 4.657330 12.621731 12.560744 48 H 9.765432 8.823594 4.628496 10.997376 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792454 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630086 7.918546 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050896 27 C 7.930106 3.775240 9.758726 1.402679 7.698264 28 C 9.879648 4.415258 12.209358 2.425239 9.864262 29 C 9.060555 4.958139 10.992460 2.425382 8.634710 30 C 9.979906 5.222074 12.164125 2.803843 9.679825 31 C 11.201520 6.627849 13.434241 4.233171 10.750017 32 H 4.947333 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623981 3.869279 34 H 2.649134 4.593440 5.115244 6.025270 4.136432 35 H 6.397499 4.862029 5.743175 4.889226 6.516802 36 H 6.149959 5.780856 4.329907 6.392616 6.577043 37 H 7.006402 4.633981 5.940664 5.357949 7.590263 38 H 3.680800 5.665396 5.137791 5.606102 3.147280 39 H 4.697101 7.280222 3.374801 7.422253 4.300537 40 H 5.026392 8.506837 2.162106 9.978847 6.313530 41 H 5.784525 9.435141 2.144341 9.843350 5.558587 42 H 1.081201 6.936451 5.155693 8.182326 3.147902 43 H 7.607422 1.080565 9.819370 2.949652 8.467677 44 H 3.133651 8.481639 6.222725 8.482696 1.081334 45 H 9.022618 2.737009 11.352026 2.164310 9.449657 46 H 7.310005 4.035906 8.850447 2.145746 6.970471 47 H 10.742386 5.077364 13.201398 3.408886 10.787344 48 H 9.372529 5.899548 11.143887 3.409092 8.716748 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716608 4.913670 6.811568 6.150924 7.004314 34 H 7.061205 6.471607 8.276090 7.777685 8.598583 35 H 6.222062 4.681317 7.161941 5.866654 7.015295 36 H 7.683693 6.360621 8.741680 7.599551 8.710863 37 H 6.510965 5.556089 7.609421 6.806599 7.744242 38 H 6.936637 5.244663 7.785588 6.317986 7.521592 39 H 8.811550 7.019150 9.696231 8.094244 9.382621 40 H 11.148401 10.234070 12.384021 11.564581 12.581122 41 H 11.224395 9.493887 12.157797 10.573603 11.867261 42 H 9.172644 8.482723 10.282008 9.669674 10.513956 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613588 8.111387 10.314270 8.924607 10.002788 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263548 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686701 4.034336 2.585391 3.458180 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528661 40 H 13.938372 4.494637 6.149185 4.652193 6.463428 41 H 13.012010 5.787591 6.604601 6.125179 5.557261 42 H 11.782205 4.908986 3.592256 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376070 5.918429 44 H 10.974792 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843819 5.922709 7.083080 6.687661 46 H 4.600573 5.566144 4.424519 5.963735 3.823676 47 H 2.673619 8.956554 7.701458 9.117122 8.181574 48 H 2.675608 8.044562 6.640994 8.301197 6.083920 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660052 43 H 6.816811 5.595018 6.660496 8.341607 9.345370 44 H 7.260883 8.336728 3.672705 4.689562 7.132962 45 H 7.995289 6.722493 7.465074 9.317525 11.187418 46 H 5.528201 4.943638 4.332825 5.999802 9.475946 47 H 9.728081 8.523255 8.816514 10.754359 13.287976 48 H 7.844785 7.220384 6.403114 8.068156 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831084 4.164493 9.289955 0.000000 45 H 11.663236 9.220840 2.266866 10.095193 0.000000 46 H 8.473808 7.927351 4.788893 7.359076 4.295808 47 H 13.209491 11.097336 4.713984 11.244222 2.455380 48 H 10.516994 10.071932 6.344094 8.886286 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705645814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000253 -0.000001314 -0.000000923 2 9 0.000000175 -0.000001114 -0.000000257 3 9 -0.000000024 0.000000421 -0.000000037 4 8 -0.000000112 0.000000647 0.000000246 5 7 0.000000056 -0.000000551 0.000001215 6 7 0.000000104 -0.000000043 -0.000000606 7 7 -0.000000201 0.000000143 0.000001736 8 7 -0.000000123 -0.000000426 0.000002217 9 7 -0.000000152 0.000001287 -0.000000039 10 6 0.000000014 0.000000013 0.000000061 11 6 0.000000079 -0.000000168 -0.000000726 12 6 0.000000022 -0.000000580 0.000000585 13 6 0.000000004 0.000000098 0.000000028 14 6 0.000000053 0.000000452 -0.000001241 15 6 0.000000096 -0.000000509 -0.000000724 16 6 0.000000039 -0.000000452 -0.000000162 17 6 -0.000000132 0.000000772 0.000000133 18 6 0.000000134 -0.000000449 -0.000000635 19 6 0.000000062 -0.000000357 -0.000000173 20 6 -0.000000143 0.000000884 0.000000145 21 6 -0.000000007 -0.000000925 0.000001686 22 6 0.000000237 -0.000001177 -0.000000870 23 6 -0.000000056 0.000000317 -0.000000033 24 6 0.000000009 -0.000000091 -0.000000547 25 6 -0.000000244 0.000000039 0.000002240 26 6 0.000000126 -0.000000445 -0.000000644 27 6 -0.000000057 0.000000626 -0.000000286 28 6 0.000000080 -0.000000087 -0.000000524 29 6 -0.000000131 0.000000975 -0.000000163 30 6 -0.000000065 0.000000612 -0.000000244 31 6 -0.000000119 0.000000985 -0.000000144 32 1 0.000000164 -0.000000628 -0.000000919 33 1 0.000000011 -0.000000643 0.000000620 34 1 0.000000118 -0.000001128 0.000000401 35 1 -0.000000020 0.000000893 -0.000001076 36 1 0.000000020 0.000000637 -0.000001262 37 1 0.000000119 0.000000293 -0.000001786 38 1 -0.000000149 0.000000636 0.000000766 39 1 -0.000000177 0.000001211 0.000000269 40 1 0.000000133 -0.000000804 -0.000000289 41 1 -0.000000205 0.000001411 0.000000242 42 1 0.000000025 -0.000001410 0.000001573 43 1 0.000000285 -0.000001577 -0.000000900 44 1 -0.000000294 0.000000465 0.000002658 45 1 0.000000202 -0.000000998 -0.000000816 46 1 -0.000000093 0.000000894 -0.000000209 47 1 0.000000091 -0.000000369 -0.000000600 48 1 -0.000000205 0.000001535 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000018 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 74 DE= -2.68D-11 DEPred=-1.62D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00270 0.00287 0.00361 0.00519 Eigenvalues --- 0.00578 0.00972 0.01295 0.01420 0.01488 Eigenvalues --- 0.01797 0.01910 0.01971 0.02051 0.02063 Eigenvalues --- 0.02126 0.02131 0.02152 0.02163 0.02174 Eigenvalues --- 0.02183 0.02196 0.02202 0.02224 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02288 0.02355 Eigenvalues --- 0.02476 0.02511 0.02599 0.02890 0.03893 Eigenvalues --- 0.04849 0.04905 0.05523 0.05608 0.05683 Eigenvalues --- 0.05697 0.05854 0.06198 0.06538 0.06704 Eigenvalues --- 0.06947 0.08203 0.08353 0.09341 0.12419 Eigenvalues --- 0.14561 0.14946 0.15433 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16017 Eigenvalues --- 0.16054 0.16094 0.16213 0.16869 0.17693 Eigenvalues --- 0.17795 0.18784 0.20269 0.22033 0.22199 Eigenvalues --- 0.22727 0.22846 0.23263 0.23979 0.24101 Eigenvalues --- 0.24331 0.24644 0.24834 0.24960 0.25053 Eigenvalues --- 0.25103 0.25799 0.25834 0.26390 0.27144 Eigenvalues --- 0.27389 0.28449 0.29408 0.30508 0.30769 Eigenvalues --- 0.32399 0.33093 0.33647 0.34444 0.34495 Eigenvalues --- 0.34537 0.34562 0.34815 0.34947 0.35198 Eigenvalues --- 0.35396 0.35425 0.35475 0.35501 0.35537 Eigenvalues --- 0.35582 0.35645 0.35721 0.36033 0.36055 Eigenvalues --- 0.36282 0.41366 0.41850 0.42418 0.42849 Eigenvalues --- 0.43163 0.44638 0.44950 0.45591 0.46274 Eigenvalues --- 0.46641 0.47013 0.47518 0.47571 0.47672 Eigenvalues --- 0.48375 0.48763 0.49545 0.50423 0.52345 Eigenvalues --- 0.53219 0.54354 0.55542 0.56668 0.61018 Eigenvalues --- 0.63507 0.67529 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.28964393D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14458869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 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0.00000 -3.13603 D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.161926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730739 2.573143 2 9 0 -3.567918 -1.090226 1.752935 3 9 0 -7.014346 -1.105434 -1.411757 4 8 0 -0.869916 0.259111 -1.274026 5 7 0 -2.106305 2.040719 0.703472 6 7 0 1.543501 -1.027870 0.242238 7 7 0 -1.797454 2.734072 -0.414098 8 7 0 -3.462432 3.760858 0.708574 9 7 0 8.630851 0.988212 -1.660697 10 6 0 -1.555183 -0.221018 -0.146503 11 6 0 -0.890259 -1.574979 0.260698 12 6 0 -1.417050 0.802586 1.005373 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804279 -2.529811 -0.933103 15 6 0 0.472515 -1.397056 0.874964 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517372 -0.273640 -1.770357 18 6 0 2.644712 -0.978637 1.067320 19 6 0 -5.305812 -1.104433 0.193779 20 6 0 -4.851173 -0.484642 -2.105997 21 6 0 -3.101090 2.664948 1.355251 22 6 0 2.396622 -1.327551 2.372474 23 6 0 -5.725534 -0.896835 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640837 3.753587 -0.366406 26 6 0 5.121922 -0.609041 1.254135 27 6 0 3.997740 -0.117040 -0.824949 28 6 0 6.328526 -0.209989 0.703434 29 6 0 5.199904 0.283698 -1.386331 30 6 0 6.375430 0.240847 -0.624068 31 6 0 7.618760 0.652840 -1.196238 32 1 0 -1.537151 -2.017060 1.025099 33 1 0 -0.355838 1.022712 1.147671 34 1 0 -1.831619 0.413295 1.935266 35 1 0 -0.144042 -2.117025 -1.697055 36 1 0 -1.793261 -2.690978 -1.369748 37 1 0 -0.407322 -3.496457 -0.612070 38 1 0 -1.048423 1.217785 -1.335577 39 1 0 -2.809543 0.040304 -2.529203 40 1 0 -5.992641 -1.428034 0.966600 41 1 0 -5.212714 -0.335092 -3.117054 42 1 0 -3.517948 2.295165 2.281796 43 1 0 3.079462 -1.364550 3.209124 44 1 0 -2.653851 4.514877 -1.134228 45 1 0 5.107777 -0.963911 2.279532 46 1 0 3.082818 -0.086403 -1.406045 47 1 0 7.238789 -0.247524 1.292377 48 1 0 5.236055 0.631786 -2.413262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083346 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330356 8.716562 3.127293 4.790622 7 N 5.942567 4.738758 6.553860 2.779430 1.350959 8 N 7.164028 4.963348 6.386915 4.786865 2.190430 9 N 9.355743 12.836774 15.786625 9.536545 11.044619 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680108 2.961051 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113989 6.389279 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251343 9.972928 4.400742 5.641016 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965354 3.804919 6.098006 4.204674 1.343158 22 C 1.713465 6.001325 10.145741 5.146332 5.865762 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627495 11.131507 5.191805 6.585957 25 C 7.083209 5.367830 6.620454 4.021355 2.089085 26 C 4.708441 8.717434 12.435528 6.561052 7.718272 27 C 4.974109 8.051817 11.071915 4.902778 6.652170 28 C 6.082935 9.990790 13.539132 7.479838 8.729953 29 C 6.292519 9.413680 12.293016 6.070909 7.799686 30 C 6.769715 10.309805 13.480320 7.274464 8.771644 31 C 8.195133 11.699473 14.739938 8.498159 10.005599 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289650 3.892083 7.444152 2.590749 2.073110 34 H 3.410939 2.304030 6.353720 3.353833 2.059437 35 H 4.378512 4.967864 6.950236 2.520292 5.186506 36 H 4.785720 3.932298 5.456688 3.092694 5.175442 37 H 3.819360 4.623047 7.071722 3.841416 5.939488 38 H 5.213686 4.605831 6.402764 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931587 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754968 5.467236 42 H 5.869574 3.426815 6.118104 4.878674 2.132741 43 H 2.448619 6.810536 11.104262 6.191324 6.690765 44 H 8.018332 6.370902 7.118906 4.616656 3.130240 45 H 4.440945 8.692580 12.672470 7.060905 7.972123 46 H 4.900065 7.430956 10.148456 3.970002 5.991804 47 H 6.784565 10.849294 14.532728 8.520223 9.639172 48 H 7.115453 9.891029 12.413430 6.222510 8.099961 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646670 12.631251 0.000000 10 C 3.225518 2.977056 4.497121 10.368718 0.000000 11 C 2.494565 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397245 1.547147 13 C 4.669054 3.428183 4.405816 11.816215 1.535060 14 C 3.024785 5.381842 7.023774 10.095918 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556954 16 C 5.518747 4.310430 4.675740 12.915277 2.578405 17 C 5.498348 3.720737 4.735535 12.214075 2.547520 18 C 1.376899 5.975922 7.738780 6.866181 4.436943 19 C 6.849912 5.235667 5.228204 14.214388 3.868260 20 C 6.833825 4.748456 5.279647 13.569546 3.843523 21 C 6.037212 2.198828 1.322792 12.228894 3.601929 22 C 2.314201 6.469315 7.936560 7.777842 4.815228 23 C 7.395295 5.394494 5.489148 14.490000 4.333708 24 C 2.452437 6.680760 8.575520 5.396151 5.542291 25 C 6.382904 1.324001 1.353016 11.677904 4.126074 26 C 3.742252 7.863661 9.648046 4.833224 6.833452 27 C 2.826975 6.471623 8.546575 4.835885 5.595181 28 C 4.876279 8.714811 10.565534 3.510769 7.929400 29 C 4.212094 7.477472 9.566365 3.513262 6.886444 30 C 5.070274 8.547297 10.533278 2.592311 7.958392 31 C 6.465507 9.675141 11.665372 1.162981 9.275063 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938058 2.728760 4.164273 9.415345 2.158745 34 H 4.041625 3.302527 3.920523 11.078121 2.193748 35 H 2.791938 5.283265 7.165771 9.308199 2.826725 36 H 4.061823 5.508580 6.980813 11.058174 2.766535 37 H 3.260288 6.386795 7.984136 10.143987 3.501833 38 H 3.774988 1.925953 4.058721 9.687453 1.934130 39 H 5.269808 3.571327 4.975136 11.512404 2.705360 40 H 7.581442 6.068694 5.778679 15.052822 4.731482 41 H 7.577020 5.328202 5.871603 13.982719 4.713250 42 H 6.389102 3.228093 2.150899 12.839186 4.010020 43 H 3.357817 7.328761 8.678648 7.750391 5.835051 44 H 7.087628 2.103157 2.149015 11.834654 4.960985 45 H 4.105937 8.283293 9.911601 5.634558 7.129696 46 H 2.443910 5.723293 7.881201 5.656883 4.807870 47 H 5.843632 9.667246 11.442206 3.490778 8.910949 48 H 4.841601 7.608318 9.757081 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550335 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694231 8.339662 6.602516 4.730932 27 C 5.215051 5.789278 7.050689 5.375179 4.117688 28 C 7.360032 7.817316 9.441145 7.677027 5.977576 29 C 6.577042 7.055039 8.319612 6.646162 5.503326 30 C 7.541239 7.980813 9.438546 7.701966 6.306681 31 C 8.915674 9.301364 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927142 6.401560 5.615645 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358108 6.878762 8.610595 6.908362 4.862723 46 H 4.558424 5.182089 6.200678 4.615565 3.706008 47 H 8.301079 8.724027 10.427187 8.651736 6.875908 48 H 7.039290 7.481981 8.566458 6.976546 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755283 4.310222 6.809762 4.518633 4.996293 22 C 6.656195 7.297198 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799710 1.470285 9.264698 9.168526 25 C 4.894756 4.354072 7.237855 5.569224 5.086683 26 C 9.127491 9.159554 2.511587 10.493207 10.524665 27 C 8.107853 7.575964 2.480669 9.411101 8.948713 28 C 10.321219 10.152113 3.780704 11.679795 11.530568 29 C 9.427917 8.743512 3.760705 10.714184 10.106059 30 C 10.462556 9.972272 4.273897 11.786860 11.347205 31 C 11.807377 11.189344 5.703207 13.117344 12.554710 32 H 2.738681 3.843873 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893014 4.128593 4.767425 4.172085 5.124042 35 H 4.569121 3.844840 4.088379 5.589675 4.998899 36 H 3.378500 2.996092 5.344812 4.159298 3.841980 37 H 4.550114 4.626077 4.298218 5.510569 5.572312 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681445 4.797781 7.083157 4.371903 5.362606 43 H 7.574303 8.336877 2.219292 8.914751 9.587477 44 H 5.783229 4.907160 7.943568 6.353987 5.546868 45 H 9.253766 9.553600 2.745244 10.621344 10.892348 46 H 7.341393 6.612888 2.665625 8.600287 7.974756 47 H 11.254626 11.183739 4.657330 12.621736 12.560746 48 H 9.765420 8.823582 4.628496 10.997367 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065771 8.848588 0.000000 24 C 7.792453 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630089 7.918542 0.000000 26 C 8.851393 3.032193 11.106277 1.402987 9.050917 27 C 7.930077 3.775238 9.758720 1.402678 7.698228 28 C 9.879666 4.415258 12.209359 2.425239 9.864277 29 C 9.060526 4.958137 10.992453 2.425382 8.634674 30 C 9.979900 5.222073 12.164122 2.803842 9.679814 31 C 11.201512 6.627848 13.434238 4.233171 10.750004 32 H 4.947333 4.214904 4.833763 5.688160 6.037778 33 H 3.205688 3.820984 6.133927 4.623980 3.869279 34 H 2.649135 4.593443 5.115244 6.025270 4.136433 35 H 6.397497 4.862027 5.743173 4.889226 6.516801 36 H 6.149958 5.780855 4.329905 6.392616 6.577043 37 H 7.006401 4.633979 5.940663 5.357948 7.590262 38 H 3.680799 5.665396 5.137792 5.606099 3.147279 39 H 4.697099 7.280221 3.374801 7.422250 4.300537 40 H 5.026392 8.506839 2.162106 9.978847 6.313532 41 H 5.784523 9.435141 2.144341 9.843347 5.558589 42 H 1.081201 6.936457 5.155689 8.182327 3.147903 43 H 7.607425 1.080565 9.819372 2.949652 8.467677 44 H 3.133651 8.481639 6.222728 8.482691 1.081334 45 H 9.022661 2.737011 11.352030 2.164309 9.449698 46 H 7.309953 4.035903 8.850437 2.145746 6.970408 47 H 10.742418 5.077365 13.201401 3.408886 10.787374 48 H 9.372483 5.899546 11.143877 3.409092 8.716690 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392070 33 H 5.716626 4.913645 6.811581 6.150901 7.004310 34 H 7.061220 6.471589 8.276102 7.777668 8.598580 35 H 6.222050 4.681332 7.161932 5.866668 7.015296 36 H 7.683683 6.360633 8.741672 7.599562 8.710864 37 H 6.510947 5.556110 7.609408 6.806618 7.744245 38 H 6.936645 5.244641 7.785594 6.317965 7.521585 39 H 8.811551 7.019141 9.696231 8.094235 9.382616 40 H 11.148405 10.234064 12.384024 11.564575 12.581120 41 H 11.224395 9.493880 12.157796 10.573596 11.867256 42 H 9.172669 8.482698 10.282027 9.669649 10.513953 43 H 2.926502 4.321256 4.262384 5.322706 5.304156 44 H 9.613608 8.111348 10.314284 8.924567 10.002775 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263547 0.000000 34 H 9.958582 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585391 3.458180 3.474123 39 H 10.530978 4.299394 4.528266 4.585514 3.528659 40 H 13.938369 4.494637 6.149186 4.652194 6.463426 41 H 13.012005 5.787591 6.604601 6.125179 5.557258 42 H 11.782199 4.908984 3.592257 2.550534 6.832417 43 H 6.639450 5.148675 4.663678 5.376073 5.918428 44 H 10.974776 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843815 5.922742 7.083109 6.687640 46 H 4.600573 5.566149 4.424473 5.963702 3.823707 47 H 2.673619 8.956552 7.701480 9.117142 8.181560 48 H 2.675608 8.044565 6.640959 8.301171 6.083942 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685589 2.431615 0.000000 40 H 4.968737 6.161684 6.061821 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502344 4.298725 42 H 6.416381 7.182850 4.510509 5.360219 4.660049 43 H 6.816811 5.595017 6.660494 8.341606 9.345373 44 H 7.260884 8.336727 3.672704 4.689562 7.132965 45 H 7.995270 6.722460 7.465092 9.317529 11.187425 46 H 5.528225 4.943677 4.332784 5.999788 9.475936 47 H 9.728068 8.523233 8.816527 10.754361 13.287982 48 H 7.844805 7.220415 6.403082 8.068143 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601267 0.000000 44 H 5.831087 4.164493 9.289953 0.000000 45 H 11.663237 9.220885 2.266873 10.095234 0.000000 46 H 8.473798 7.927304 4.788889 7.359010 4.295807 47 H 13.209492 11.097369 4.713986 11.244251 2.455381 48 H 10.516984 10.071890 6.344089 8.886222 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707650637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1618 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3393 2507. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000231 -0.000001448 -0.000000979 2 9 0.000000158 -0.000001107 -0.000000295 3 9 -0.000000106 0.000000407 -0.000000059 4 8 -0.000000048 0.000000562 0.000000227 5 7 -0.000000180 -0.000000427 0.000001399 6 7 0.000000052 -0.000000082 -0.000000544 7 7 -0.000000113 0.000000129 0.000001505 8 7 -0.000000092 -0.000000670 0.000002321 9 7 -0.000000249 0.000001256 -0.000000003 10 6 -0.000000009 -0.000000069 0.000000084 11 6 0.000000065 -0.000000145 -0.000000715 12 6 0.000000089 -0.000000665 0.000000550 13 6 -0.000000050 0.000000114 -0.000000089 14 6 0.000000049 0.000000418 -0.000001264 15 6 0.000000195 -0.000000376 -0.000000699 16 6 0.000000080 -0.000000454 -0.000000058 17 6 -0.000000094 0.000000781 0.000000180 18 6 0.000000078 -0.000000497 -0.000000738 19 6 0.000000047 -0.000000364 -0.000000163 20 6 -0.000000164 0.000000889 0.000000130 21 6 -0.000000028 -0.000000837 0.000001678 22 6 0.000000233 -0.000001094 -0.000000802 23 6 0.000000048 0.000000343 -0.000000018 24 6 0.000000096 -0.000000104 -0.000000502 25 6 -0.000000240 0.000000125 0.000002317 26 6 0.000000067 -0.000000422 -0.000000655 27 6 -0.000000096 0.000000597 -0.000000297 28 6 -0.000000046 -0.000000171 -0.000000279 29 6 -0.000000278 0.000000950 -0.000000241 30 6 -0.000000145 0.000000610 -0.000000282 31 6 0.000000233 0.000001098 -0.000000295 32 1 0.000000201 -0.000000618 -0.000000919 33 1 0.000000041 -0.000000626 0.000000631 34 1 0.000000091 -0.000001131 0.000000399 35 1 -0.000000025 0.000000894 -0.000001071 36 1 0.000000030 0.000000643 -0.000001257 37 1 0.000000107 0.000000305 -0.000001794 38 1 -0.000000181 0.000000715 0.000000787 39 1 -0.000000182 0.000001209 0.000000270 40 1 0.000000139 -0.000000810 -0.000000276 41 1 -0.000000208 0.000001416 0.000000231 42 1 0.000000069 -0.000001349 0.000001479 43 1 0.000000301 -0.000001572 -0.000000882 44 1 -0.000000293 0.000000473 0.000002643 45 1 0.000000217 -0.000000950 -0.000000816 46 1 -0.000000065 0.000000867 -0.000000232 47 1 0.000000159 -0.000000333 -0.000000560 48 1 -0.000000185 0.000001519 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002643 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000047 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 75 DE= 2.55D-11 DEPred=-4.16D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00219 0.00301 0.00352 0.00528 Eigenvalues --- 0.00602 0.00975 0.01297 0.01425 0.01488 Eigenvalues --- 0.01798 0.01917 0.01982 0.02053 0.02063 Eigenvalues --- 0.02126 0.02131 0.02157 0.02165 0.02174 Eigenvalues --- 0.02185 0.02198 0.02202 0.02226 0.02235 Eigenvalues --- 0.02245 0.02263 0.02269 0.02289 0.02382 Eigenvalues --- 0.02477 0.02510 0.02598 0.02892 0.03901 Eigenvalues --- 0.04869 0.04915 0.05524 0.05611 0.05684 Eigenvalues --- 0.05696 0.05846 0.06189 0.06546 0.06723 Eigenvalues --- 0.06946 0.08233 0.08360 0.09347 0.12485 Eigenvalues --- 0.14677 0.15008 0.15425 0.15976 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16017 Eigenvalues --- 0.16055 0.16088 0.16219 0.16880 0.17710 Eigenvalues --- 0.17812 0.18785 0.20109 0.22029 0.22188 Eigenvalues --- 0.22721 0.22850 0.23307 0.24032 0.24096 Eigenvalues --- 0.24420 0.24649 0.24828 0.24958 0.25045 Eigenvalues --- 0.25104 0.25790 0.25838 0.26411 0.27156 Eigenvalues --- 0.27390 0.28448 0.29403 0.30488 0.30840 Eigenvalues --- 0.32416 0.33094 0.33625 0.34444 0.34497 Eigenvalues --- 0.34532 0.34577 0.34812 0.34988 0.35218 Eigenvalues --- 0.35397 0.35426 0.35482 0.35503 0.35543 Eigenvalues --- 0.35582 0.35646 0.35714 0.36023 0.36060 Eigenvalues --- 0.36255 0.41425 0.41958 0.42469 0.42861 Eigenvalues --- 0.43140 0.44593 0.44981 0.45594 0.46339 Eigenvalues --- 0.46642 0.47099 0.47515 0.47569 0.47721 Eigenvalues --- 0.48384 0.48827 0.49584 0.50420 0.52500 Eigenvalues --- 0.53242 0.54392 0.55664 0.56698 0.61092 Eigenvalues --- 0.63563 0.67526 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.99335725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25884 0.74116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 -0.00000 0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.551224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730745 2.573138 2 9 0 -3.567917 -1.090231 1.752932 3 9 0 -7.014347 -1.105429 -1.411757 4 8 0 -0.869917 0.259115 -1.274026 5 7 0 -2.106306 2.040717 0.703477 6 7 0 1.543501 -1.027870 0.242236 7 7 0 -1.797457 2.734072 -0.414092 8 7 0 -3.462432 3.760857 0.708587 9 7 0 8.630854 0.988206 -1.660697 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574980 0.260694 12 6 0 -1.417050 0.802584 1.005374 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804278 -2.529808 -0.933111 15 6 0 0.472515 -1.397057 0.874960 16 6 0 -3.968321 -0.881653 0.476791 17 6 0 -3.517373 -0.273635 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104433 0.193778 20 6 0 -4.851174 -0.484635 -2.105997 21 6 0 -3.101089 2.664945 1.355260 22 6 0 2.396622 -1.327555 2.372471 23 6 0 -5.725534 -0.896831 -1.112146 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640839 3.753588 -0.366395 26 6 0 5.121916 -0.609011 1.254145 27 6 0 3.997746 -0.117070 -0.824960 28 6 0 6.328521 -0.209960 0.703444 29 6 0 5.199912 0.283667 -1.386342 30 6 0 6.375432 0.240845 -0.624069 31 6 0 7.618762 0.652835 -1.196238 32 1 0 -1.537151 -2.017063 1.025093 33 1 0 -0.355838 1.022710 1.147673 34 1 0 -1.831618 0.413290 1.935266 35 1 0 -0.144041 -2.117020 -1.697062 36 1 0 -1.793261 -2.690974 -1.369757 37 1 0 -0.407322 -3.496455 -0.612080 38 1 0 -1.048424 1.217789 -1.335574 39 1 0 -2.809545 0.040312 -2.529203 40 1 0 -5.992641 -1.428036 0.966598 41 1 0 -5.212716 -0.335082 -3.117053 42 1 0 -3.517945 2.295160 2.281805 43 1 0 3.079461 -1.364558 3.209121 44 1 0 -2.653855 4.514880 -1.134215 45 1 0 5.107767 -0.963854 2.279551 46 1 0 3.082829 -0.086455 -1.406064 47 1 0 7.238779 -0.247472 1.292396 48 1 0 5.236067 0.631730 -2.413281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790623 7 N 5.942567 4.738757 6.553857 2.779430 1.350959 8 N 7.164027 4.963349 6.386916 4.786866 2.190430 9 N 9.355744 12.836775 15.786627 9.536547 11.044624 10 C 3.867715 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965353 3.804920 6.098007 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146332 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131508 5.191806 6.585958 25 C 7.083209 5.367830 6.620452 4.021356 2.089085 26 C 4.708440 8.717429 12.435528 6.561048 7.718257 27 C 4.974110 8.051822 11.071919 4.902787 6.652189 28 C 6.082935 9.990786 13.539131 7.479835 8.729941 29 C 6.292520 9.413685 12.293020 6.070917 7.799704 30 C 6.769716 10.309806 13.480322 7.274466 8.771648 31 C 8.195134 11.699474 14.739940 8.498161 10.005603 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289650 3.892083 7.444151 2.590749 2.073110 34 H 3.410938 2.304030 6.353719 3.353833 2.059436 35 H 4.378512 4.967865 6.950238 2.520292 5.186507 36 H 4.785720 3.932299 5.456689 3.092693 5.175442 37 H 3.819361 4.623047 7.071723 3.841415 5.939488 38 H 5.213686 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869572 3.426817 6.118107 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191324 6.690764 44 H 8.018332 6.370902 7.118903 4.616656 3.130240 45 H 4.440945 8.692571 12.672468 7.060897 7.972096 46 H 4.900066 7.430965 10.148462 3.970019 5.991840 47 H 6.784564 10.849287 14.532726 8.520217 9.639152 48 H 7.115454 9.891037 12.413436 6.222522 8.099991 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646678 12.631257 0.000000 10 C 3.225519 2.977055 4.497122 10.368720 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428181 4.405817 11.816217 1.535060 14 C 3.024785 5.381842 7.023775 10.095917 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518748 4.310428 4.675741 12.915279 2.578405 17 C 5.498350 3.720735 4.735536 12.214078 2.547520 18 C 1.376899 5.975923 7.738779 6.866181 4.436943 19 C 6.849912 5.235665 5.228205 14.214390 3.868260 20 C 6.833826 4.748453 5.279648 13.569548 3.843523 21 C 6.037212 2.198828 1.322792 12.228898 3.601930 22 C 2.314201 6.469315 7.936558 7.777843 4.815227 23 C 7.395296 5.394491 5.489149 14.490002 4.333708 24 C 2.452437 6.680762 8.575519 5.396151 5.542291 25 C 6.382905 1.324002 1.353016 11.677912 4.126074 26 C 3.742253 7.863647 9.648026 4.833224 6.833448 27 C 2.826974 6.471646 8.546598 4.835885 5.595188 28 C 4.876280 8.714800 10.565519 3.510769 7.929396 29 C 4.212093 7.477494 9.566387 3.513262 6.886451 30 C 5.070274 8.547303 10.533282 2.592311 7.958394 31 C 6.465507 9.675148 11.665377 1.162981 9.275065 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938058 2.728761 4.164273 9.415348 2.158745 34 H 4.041624 3.302527 3.920523 11.078123 2.193748 35 H 2.791939 5.283265 7.165772 9.308198 2.826725 36 H 4.061824 5.508579 6.980814 11.058173 2.766534 37 H 3.260289 6.386795 7.984137 10.143985 3.501833 38 H 3.774989 1.925953 4.058722 9.687458 1.934130 39 H 5.269809 3.571325 4.975138 11.512407 2.705360 40 H 7.581442 6.068692 5.778680 15.052824 4.731482 41 H 7.577021 5.328199 5.871604 13.982722 4.713250 42 H 6.389101 3.228093 2.150899 12.839189 4.010022 43 H 3.357817 7.328763 8.678646 7.750393 5.835051 44 H 7.087629 2.103157 2.149015 11.834663 4.960986 45 H 4.105940 8.283266 9.911566 5.634558 7.129688 46 H 2.443907 5.723335 7.881243 5.656883 4.807884 47 H 5.843633 9.667227 11.442179 3.490778 8.910943 48 H 4.841599 7.608354 9.757119 3.495431 7.210168 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550335 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570782 6.145167 26 C 6.169789 6.694219 8.339658 6.602525 4.730933 27 C 5.215049 5.789292 7.050695 5.375169 4.117687 28 C 7.360034 7.817307 9.441143 7.677033 5.977577 29 C 6.577041 7.055052 8.319617 6.646154 5.503326 30 C 7.541239 7.980815 9.438548 7.701965 6.306682 31 C 8.915675 9.301367 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358111 6.878740 8.610589 6.908378 4.862725 46 H 4.558422 5.182116 6.200688 4.615545 3.706006 47 H 8.301081 8.724011 10.427182 8.651746 6.875909 48 H 7.039287 7.482002 8.566466 6.976532 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310223 6.809760 4.518634 4.996294 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894755 4.354072 7.237855 5.569223 5.086681 26 C 9.127487 9.159553 2.511587 10.493204 10.524664 27 C 8.107858 7.575969 2.480669 9.411106 8.948718 28 C 10.321216 10.152112 3.780704 11.679793 11.530568 29 C 9.427922 8.743518 3.760706 10.714188 10.106064 30 C 10.462558 9.972274 4.273898 11.786862 11.347208 31 C 11.807378 11.189346 5.703207 13.117346 12.554713 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172084 5.124041 35 H 4.569122 3.844842 4.088380 5.589676 4.998901 36 H 3.378500 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626077 4.298220 5.510570 5.572313 38 H 4.027173 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797783 7.083154 4.371906 5.362609 43 H 7.574302 8.336877 2.219292 8.914749 9.587477 44 H 5.783228 4.907159 7.943569 6.353985 5.546866 45 H 9.253760 9.553596 2.745245 10.621339 10.892346 46 H 7.341402 6.612897 2.665625 8.600294 7.974764 47 H 11.254621 11.183736 4.657330 12.621732 12.560744 48 H 9.765428 8.823590 4.628496 10.997373 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792452 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630087 7.918543 0.000000 26 C 8.851375 3.032192 11.106276 1.402987 9.050900 27 C 7.930097 3.775240 9.758724 1.402679 7.698252 28 C 9.879651 4.415258 12.209358 2.425239 9.864264 29 C 9.060545 4.958139 10.992458 2.425382 8.634698 30 C 9.979903 5.222074 12.164124 2.803843 9.679819 31 C 11.201515 6.627849 13.434240 4.233172 10.750011 32 H 4.947333 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820983 6.133926 4.623980 3.869279 34 H 2.649134 4.593441 5.115244 6.025270 4.136432 35 H 6.397499 4.862028 5.743174 4.889226 6.516802 36 H 6.149959 5.780856 4.329906 6.392616 6.577043 37 H 7.006401 4.633981 5.940664 5.357950 7.590262 38 H 3.680800 5.665396 5.137791 5.606100 3.147280 39 H 4.697100 7.280222 3.374801 7.422252 4.300537 40 H 5.026393 8.506838 2.162106 9.978847 6.313531 41 H 5.784524 9.435142 2.144341 9.843349 5.558587 42 H 1.081201 6.936453 5.155692 8.182325 3.147903 43 H 7.607423 1.080565 9.819371 2.949652 8.467677 44 H 3.133651 8.481639 6.222726 8.482693 1.081334 45 H 9.022628 2.737010 11.352027 2.164310 9.449666 46 H 7.309990 4.035905 8.850444 2.145746 6.970453 47 H 10.742393 5.077365 13.201398 3.408886 10.787350 48 H 9.372515 5.899547 11.143884 3.409092 8.716730 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716612 4.913663 6.811570 6.150917 7.004312 34 H 7.061209 6.471601 8.276093 7.777679 8.598582 35 H 6.222059 4.681321 7.161939 5.866658 7.015296 36 H 7.683691 6.360625 8.741678 7.599554 8.710864 37 H 6.510961 5.556095 7.609418 6.806606 7.744244 38 H 6.936638 5.244656 7.785589 6.317979 7.521589 39 H 8.811550 7.019147 9.696231 8.094241 9.382619 40 H 11.148402 10.234068 12.384022 11.564579 12.581121 41 H 11.224395 9.493885 12.157797 10.573601 11.867259 42 H 9.172650 8.482715 10.282011 9.669666 10.513954 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613591 8.111374 10.314271 8.924594 10.002782 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263548 0.000000 34 H 9.958584 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585391 3.458180 3.474123 39 H 10.530981 4.299394 4.528266 4.585514 3.528661 40 H 13.938371 4.494637 6.149186 4.652194 6.463427 41 H 13.012008 5.787591 6.604601 6.125179 5.557260 42 H 11.782201 4.908986 3.592256 2.550534 6.832418 43 H 6.639452 5.148674 4.663678 5.376071 5.918428 44 H 10.974784 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843818 5.922717 7.083087 6.687655 46 H 4.600573 5.566146 4.424506 5.963725 3.823685 47 H 2.673619 8.956553 7.701463 9.117127 8.181571 48 H 2.675608 8.044562 6.640983 8.301190 6.083926 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416383 7.182852 4.510510 5.360221 4.660052 43 H 6.816811 5.595017 6.660496 8.341606 9.345371 44 H 7.260883 8.336727 3.672705 4.689562 7.132963 45 H 7.995284 6.722486 7.465078 9.317526 11.187420 46 H 5.528208 4.943649 4.332813 5.999798 9.475943 47 H 9.728078 8.523250 8.816516 10.754359 13.287977 48 H 7.844791 7.220393 6.403104 8.068152 11.905884 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831085 4.164493 9.289954 0.000000 45 H 11.663236 9.220851 2.266868 10.095202 0.000000 46 H 8.473805 7.927338 4.788892 7.359057 4.295808 47 H 13.209491 11.097343 4.713984 11.244227 2.455381 48 H 10.516990 10.071919 6.344093 8.886266 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706302985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000278 -0.000001352 -0.000000933 2 9 0.000000173 -0.000001111 -0.000000280 3 9 -0.000000059 0.000000416 -0.000000048 4 8 -0.000000111 0.000000640 0.000000256 5 7 -0.000000054 -0.000000400 0.000001222 6 7 0.000000065 -0.000000065 -0.000000627 7 7 -0.000000192 0.000000108 0.000001675 8 7 -0.000000184 -0.000000528 0.000002339 9 7 -0.000000174 0.000001279 -0.000000031 10 6 -0.000000010 -0.000000000 0.000000032 11 6 0.000000084 -0.000000189 -0.000000742 12 6 0.000000020 -0.000000593 0.000000586 13 6 -0.000000021 0.000000097 0.000000016 14 6 0.000000046 0.000000447 -0.000001246 15 6 0.000000110 -0.000000451 -0.000000708 16 6 0.000000081 -0.000000442 -0.000000152 17 6 -0.000000105 0.000000771 0.000000165 18 6 0.000000135 -0.000000463 -0.000000628 19 6 0.000000061 -0.000000360 -0.000000165 20 6 -0.000000125 0.000000891 0.000000131 21 6 -0.000000006 -0.000000945 0.000001728 22 6 0.000000215 -0.000001157 -0.000000830 23 6 -0.000000036 0.000000317 -0.000000015 24 6 0.000000068 -0.000000093 -0.000000531 25 6 -0.000000116 0.000000014 0.000002197 26 6 0.000000092 -0.000000444 -0.000000640 27 6 -0.000000047 0.000000618 -0.000000288 28 6 0.000000051 -0.000000097 -0.000000494 29 6 -0.000000125 0.000000978 -0.000000174 30 6 -0.000000071 0.000000624 -0.000000283 31 6 -0.000000097 0.000000991 -0.000000149 32 1 0.000000164 -0.000000628 -0.000000916 33 1 0.000000028 -0.000000642 0.000000621 34 1 0.000000116 -0.000001131 0.000000400 35 1 -0.000000025 0.000000891 -0.000001069 36 1 0.000000028 0.000000640 -0.000001258 37 1 0.000000117 0.000000301 -0.000001788 38 1 -0.000000153 0.000000647 0.000000776 39 1 -0.000000189 0.000001208 0.000000271 40 1 0.000000133 -0.000000804 -0.000000287 41 1 -0.000000208 0.000001412 0.000000237 42 1 0.000000048 -0.000001380 0.000001519 43 1 0.000000279 -0.000001577 -0.000000906 44 1 -0.000000303 0.000000493 0.000002639 45 1 0.000000208 -0.000000988 -0.000000833 46 1 -0.000000099 0.000000891 -0.000000217 47 1 0.000000110 -0.000000364 -0.000000593 48 1 -0.000000201 0.000001529 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000000721 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 0.000000010 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 76 DE= -5.59D-11 DEPred=-1.55D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00267 0.00289 0.00359 0.00515 Eigenvalues --- 0.00571 0.00972 0.01295 0.01421 0.01489 Eigenvalues --- 0.01797 0.01912 0.01970 0.02052 0.02063 Eigenvalues --- 0.02126 0.02131 0.02154 0.02163 0.02174 Eigenvalues --- 0.02183 0.02196 0.02202 0.02224 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02287 0.02363 Eigenvalues --- 0.02481 0.02511 0.02600 0.02890 0.03892 Eigenvalues --- 0.04852 0.04908 0.05524 0.05608 0.05683 Eigenvalues --- 0.05697 0.05852 0.06199 0.06539 0.06707 Eigenvalues --- 0.06944 0.08205 0.08354 0.09336 0.12401 Eigenvalues --- 0.14590 0.14913 0.15455 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16055 0.16087 0.16209 0.16862 0.17718 Eigenvalues --- 0.17802 0.18783 0.20278 0.22033 0.22223 Eigenvalues --- 0.22735 0.22866 0.23253 0.23968 0.24105 Eigenvalues --- 0.24350 0.24648 0.24844 0.24957 0.25055 Eigenvalues --- 0.25110 0.25803 0.25832 0.26374 0.27149 Eigenvalues --- 0.27376 0.28454 0.29416 0.30500 0.30778 Eigenvalues --- 0.32408 0.33072 0.33672 0.34444 0.34497 Eigenvalues --- 0.34536 0.34546 0.34816 0.34918 0.35193 Eigenvalues --- 0.35397 0.35426 0.35478 0.35500 0.35539 Eigenvalues --- 0.35583 0.35648 0.35714 0.36017 0.36055 Eigenvalues --- 0.36281 0.41300 0.41793 0.42417 0.42849 Eigenvalues --- 0.43143 0.44614 0.44940 0.45600 0.46310 Eigenvalues --- 0.46654 0.47036 0.47522 0.47565 0.47656 Eigenvalues --- 0.48388 0.48784 0.49591 0.50395 0.52362 Eigenvalues --- 0.53213 0.54362 0.55549 0.56663 0.61024 Eigenvalues --- 0.63484 0.67439 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.16973873D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12000133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 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3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.891883D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730744 2.573140 2 9 0 -3.567917 -1.090227 1.752934 3 9 0 -7.014347 -1.105431 -1.411755 4 8 0 -0.869917 0.259112 -1.274027 5 7 0 -2.106305 2.040719 0.703473 6 7 0 1.543501 -1.027870 0.242237 7 7 0 -1.797455 2.734071 -0.414098 8 7 0 -3.462430 3.760858 0.708579 9 7 0 8.630852 0.988212 -1.660696 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574980 0.260696 12 6 0 -1.417049 0.802585 1.005372 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529810 -0.933107 15 6 0 0.472515 -1.397057 0.874962 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517373 -0.273638 -1.770357 18 6 0 2.644712 -0.978638 1.067319 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851174 -0.484639 -2.105996 21 6 0 -3.101088 2.664947 1.355255 22 6 0 2.396622 -1.327554 2.372472 23 6 0 -5.725534 -0.896833 -1.112144 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640837 3.753587 -0.366403 26 6 0 5.121919 -0.609029 1.254139 27 6 0 3.997742 -0.117052 -0.824953 28 6 0 6.328524 -0.209977 0.703439 29 6 0 5.199907 0.283687 -1.386335 30 6 0 6.375431 0.240847 -0.624068 31 6 0 7.618761 0.652840 -1.196236 32 1 0 -1.537151 -2.017061 1.025096 33 1 0 -0.355838 1.022711 1.147671 34 1 0 -1.831618 0.413293 1.935265 35 1 0 -0.144042 -2.117024 -1.697058 36 1 0 -1.793261 -2.690977 -1.369752 37 1 0 -0.407323 -3.496457 -0.612074 38 1 0 -1.048424 1.217786 -1.335577 39 1 0 -2.809545 0.040307 -2.529203 40 1 0 -5.992640 -1.428034 0.966601 41 1 0 -5.212716 -0.335089 -3.117053 42 1 0 -3.517944 2.295165 2.281800 43 1 0 3.079461 -1.364555 3.209122 44 1 0 -2.653852 4.514878 -1.134224 45 1 0 5.107772 -0.963889 2.279540 46 1 0 3.082822 -0.086423 -1.406052 47 1 0 7.238784 -0.247503 1.292386 48 1 0 5.236060 0.631765 -2.413269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083347 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790622 7 N 5.942569 4.738757 6.553858 2.779430 1.350959 8 N 7.164029 4.963349 6.386916 4.786866 2.190430 9 N 9.355744 12.836773 15.786626 9.536546 11.044619 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680110 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965355 3.804920 6.098007 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146333 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627494 11.131508 5.191806 6.585957 25 C 7.083211 5.367830 6.620454 4.021355 2.089085 26 C 4.708440 8.717431 12.435528 6.561051 7.718265 27 C 4.974109 8.051818 11.071917 4.902782 6.652177 28 C 6.082935 9.990787 13.539132 7.479837 8.729947 29 C 6.292519 9.413681 12.293018 6.070913 7.799692 30 C 6.769715 10.309804 13.480321 7.274465 8.771644 31 C 8.195134 11.699472 14.739939 8.498160 10.005599 32 H 2.771163 2.347931 6.063743 3.303352 4.110104 33 H 3.289652 3.892082 7.444151 2.590749 2.073110 34 H 3.410940 2.304030 6.353719 3.353833 2.059437 35 H 4.378512 4.967865 6.950238 2.520292 5.186506 36 H 4.785720 3.932299 5.456689 3.092693 5.175442 37 H 3.819359 4.623047 7.071722 3.841415 5.939488 38 H 5.213688 4.605830 6.402764 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869574 3.426817 6.118107 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191325 6.690765 44 H 8.018334 6.370902 7.118905 4.616656 3.130240 45 H 4.440945 8.692575 12.672469 7.060902 7.972112 46 H 4.900066 7.430959 10.148460 3.970009 5.991817 47 H 6.784565 10.849290 14.532728 8.520221 9.639163 48 H 7.115454 9.891032 12.413434 6.222515 8.099972 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646672 12.631251 0.000000 10 C 3.225518 2.977055 4.497122 10.368718 0.000000 11 C 2.494565 4.454915 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397245 1.547147 13 C 4.669054 3.428182 4.405817 11.816216 1.535060 14 C 3.024785 5.381842 7.023775 10.095918 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675741 12.915278 2.578405 17 C 5.498349 3.720736 4.735536 12.214077 2.547520 18 C 1.376899 5.975923 7.738779 6.866181 4.436943 19 C 6.849912 5.235666 5.228206 14.214389 3.868260 20 C 6.833825 4.748454 5.279649 13.569548 3.843523 21 C 6.037211 2.198828 1.322792 12.228893 3.601930 22 C 2.314201 6.469316 7.936559 7.777843 4.815228 23 C 7.395295 5.394492 5.489149 14.490001 4.333707 24 C 2.452437 6.680761 8.575518 5.396151 5.542291 25 C 6.382904 1.324001 1.353016 11.677905 4.126074 26 C 3.742252 7.863655 9.648036 4.833224 6.833450 27 C 2.826975 6.471632 8.546583 4.835885 5.595183 28 C 4.876280 8.714806 10.565526 3.510769 7.929398 29 C 4.212094 7.477480 9.566372 3.513262 6.886447 30 C 5.070274 8.547299 10.533278 2.592311 7.958393 31 C 6.465507 9.675143 11.665372 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938057 2.728760 4.164273 9.415344 2.158745 34 H 4.041624 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283265 7.165772 9.308199 2.826725 36 H 4.061824 5.508579 6.980814 11.058174 2.766534 37 H 3.260289 6.386795 7.984136 10.143987 3.501833 38 H 3.774989 1.925953 4.058721 9.687455 1.934130 39 H 5.269809 3.571325 4.975138 11.512407 2.705360 40 H 7.581442 6.068693 5.778680 15.052823 4.731482 41 H 7.577021 5.328200 5.871604 13.982721 4.713250 42 H 6.389100 3.228093 2.150899 12.839184 4.010021 43 H 3.357817 7.328763 8.678648 7.750392 5.835051 44 H 7.087628 2.103157 2.149015 11.834657 4.960986 45 H 4.105939 8.283282 9.911586 5.634558 7.129693 46 H 2.443909 5.723310 7.881216 5.656883 4.807875 47 H 5.843633 9.667238 11.442193 3.490778 8.910946 48 H 4.841600 7.608331 9.757094 3.495431 7.210162 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809446 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550334 7.042414 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169788 6.694225 8.339660 6.602520 4.730932 27 C 5.215050 5.789283 7.050692 5.375175 4.117687 28 C 7.360033 7.817311 9.441144 7.677030 5.977576 29 C 6.577042 7.055043 8.319614 6.646159 5.503326 30 C 7.541239 7.980813 9.438547 7.701966 6.306682 31 C 8.915675 9.301364 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615644 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358109 6.878752 8.610593 6.908369 4.862724 46 H 4.558424 5.182099 6.200682 4.615558 3.706007 47 H 8.301080 8.724020 10.427185 8.651740 6.875908 48 H 7.039289 7.481988 8.566461 6.976541 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310223 6.809760 4.518635 4.996294 22 C 6.656194 7.297198 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264697 9.168527 25 C 4.894756 4.354072 7.237855 5.569224 5.086682 26 C 9.127489 9.159554 2.511587 10.493206 10.524665 27 C 8.107855 7.575966 2.480669 9.411103 8.948716 28 C 10.321217 10.152113 3.780704 11.679794 11.530569 29 C 9.427919 8.743515 3.760706 10.714186 10.106062 30 C 10.462557 9.972274 4.273898 11.786861 11.347207 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172084 5.124041 35 H 4.569122 3.844841 4.088380 5.589676 4.998901 36 H 3.378500 2.996092 5.344813 4.159299 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917035 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797783 7.083154 4.371906 5.362608 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783229 4.907160 7.943569 6.353986 5.546867 45 H 9.253763 9.553599 2.745244 10.621341 10.892348 46 H 7.341397 6.612892 2.665625 8.600290 7.974760 47 H 11.254623 11.183738 4.657330 12.621734 12.560746 48 H 9.765423 8.823586 4.628496 10.997369 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792451 2.540159 9.803150 0.000000 25 C 2.088318 7.661294 5.630088 7.918542 0.000000 26 C 8.851384 3.032193 11.106277 1.402987 9.050909 27 C 7.930083 3.775239 9.758722 1.402678 7.698237 28 C 9.879658 4.415258 12.209359 2.425239 9.864271 29 C 9.060532 4.958138 10.992456 2.425382 8.634682 30 C 9.979899 5.222074 12.164123 2.803842 9.679815 31 C 11.201511 6.627848 13.434239 4.233171 10.750005 32 H 4.947333 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820984 6.133926 4.623979 3.869279 34 H 2.649134 4.593442 5.115244 6.025269 4.136432 35 H 6.397498 4.862028 5.743174 4.889226 6.516801 36 H 6.149959 5.780855 4.329906 6.392616 6.577043 37 H 7.006401 4.633980 5.940664 5.357950 7.590262 38 H 3.680799 5.665397 5.137792 5.606100 3.147279 39 H 4.697100 7.280222 3.374801 7.422251 4.300537 40 H 5.026393 8.506838 2.162106 9.978846 6.313532 41 H 5.784524 9.435142 2.144341 9.843348 5.558589 42 H 1.081201 6.936455 5.155692 8.182324 3.147903 43 H 7.607424 1.080565 9.819371 2.949652 8.467678 44 H 3.133651 8.481640 6.222727 8.482691 1.081334 45 H 9.022646 2.737010 11.352029 2.164310 9.449685 46 H 7.309966 4.035904 8.850440 2.145746 6.970425 47 H 10.742406 5.077365 13.201400 3.408886 10.787364 48 H 9.372493 5.899547 11.143881 3.409092 8.716704 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716619 4.913651 6.811575 6.150906 7.004309 34 H 7.061215 6.471593 8.276097 7.777671 8.598580 35 H 6.222054 4.681328 7.161936 5.866665 7.015297 36 H 7.683686 6.360630 8.741675 7.599559 8.710865 37 H 6.510953 5.556105 7.609413 6.806614 7.744245 38 H 6.936643 5.244647 7.785592 6.317971 7.521587 39 H 8.811551 7.019144 9.696232 8.094239 9.382619 40 H 11.148403 10.234065 12.384022 11.564576 12.581120 41 H 11.224396 9.493883 12.157797 10.573599 11.867259 42 H 9.172659 8.482703 10.282018 9.669653 10.513951 43 H 2.926502 4.321257 4.262383 5.322707 5.304157 44 H 9.613601 8.111358 10.314278 8.924577 10.002777 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958582 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474123 39 H 10.530981 4.299394 4.528266 4.585514 3.528660 40 H 13.938370 4.494637 6.149186 4.652194 6.463427 41 H 13.012008 5.787590 6.604601 6.125179 5.557260 42 H 11.782197 4.908986 3.592256 2.550534 6.832418 43 H 6.639451 5.148674 4.663679 5.376072 5.918428 44 H 10.974779 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843816 5.922731 7.083099 6.687646 46 H 4.600573 5.566147 4.424485 5.963710 3.823699 47 H 2.673619 8.956552 7.701472 9.117135 8.181565 48 H 2.675608 8.044564 6.640967 8.301177 6.083937 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061821 4.950633 0.000000 41 H 4.505102 6.273832 4.788153 2.502344 4.298725 42 H 6.416383 7.182852 4.510509 5.360221 4.660052 43 H 6.816811 5.595017 6.660496 8.341607 9.345371 44 H 7.260883 8.336727 3.672705 4.689562 7.132964 45 H 7.995276 6.722471 7.465087 9.317528 11.187422 46 H 5.528219 4.943667 4.332796 5.999793 9.475939 47 H 9.728072 8.523241 8.816523 10.754362 13.287979 48 H 7.844800 7.220407 6.403090 8.068148 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480482 7.601265 0.000000 44 H 5.831087 4.164493 9.289955 0.000000 45 H 11.663237 9.220869 2.266871 10.095221 0.000000 46 H 8.473802 7.927316 4.788890 7.359028 4.295808 47 H 13.209492 11.097356 4.713985 11.244241 2.455381 48 H 10.516988 10.071899 6.344091 8.886238 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706891918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 843. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1422 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3385 3031. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001332 -0.000000972 2 9 0.000000168 -0.000001114 -0.000000267 3 9 -0.000000064 0.000000415 -0.000000049 4 8 -0.000000110 0.000000692 0.000000252 5 7 0.000000091 -0.000000324 0.000000932 6 7 0.000000141 -0.000000014 -0.000000662 7 7 -0.000000371 0.000000066 0.000001998 8 7 -0.000000349 -0.000000227 0.000002311 9 7 -0.000000171 0.000001280 -0.000000034 10 6 -0.000000017 0.000000035 0.000000076 11 6 0.000000060 -0.000000166 -0.000000752 12 6 -0.000000012 -0.000000485 0.000000622 13 6 -0.000000030 0.000000069 -0.000000037 14 6 0.000000042 0.000000422 -0.000001257 15 6 0.000000019 -0.000000516 -0.000000624 16 6 0.000000079 -0.000000445 -0.000000159 17 6 -0.000000090 0.000000779 0.000000186 18 6 0.000000195 -0.000000480 -0.000000499 19 6 0.000000054 -0.000000364 -0.000000164 20 6 -0.000000146 0.000000887 0.000000135 21 6 0.000000175 -0.000001240 0.000001760 22 6 0.000000205 -0.000001152 -0.000000905 23 6 -0.000000013 0.000000326 -0.000000025 24 6 0.000000018 -0.000000096 -0.000000552 25 6 0.000000069 -0.000000147 0.000002041 26 6 0.000000077 -0.000000429 -0.000000646 27 6 -0.000000046 0.000000605 -0.000000282 28 6 0.000000041 -0.000000106 -0.000000432 29 6 -0.000000187 0.000000953 -0.000000193 30 6 -0.000000090 0.000000617 -0.000000276 31 6 -0.000000028 0.000001013 -0.000000178 32 1 0.000000185 -0.000000626 -0.000000915 33 1 -0.000000011 -0.000000671 0.000000623 34 1 0.000000123 -0.000001136 0.000000396 35 1 -0.000000015 0.000000898 -0.000001080 36 1 0.000000030 0.000000641 -0.000001257 37 1 0.000000118 0.000000293 -0.000001788 38 1 -0.000000139 0.000000604 0.000000758 39 1 -0.000000194 0.000001207 0.000000277 40 1 0.000000131 -0.000000808 -0.000000282 41 1 -0.000000208 0.000001414 0.000000239 42 1 -0.000000016 -0.000001373 0.000001601 43 1 0.000000260 -0.000001577 -0.000000937 44 1 -0.000000339 0.000000530 0.000002650 45 1 0.000000211 -0.000000961 -0.000000816 46 1 -0.000000080 0.000000871 -0.000000227 47 1 0.000000112 -0.000000339 -0.000000582 48 1 -0.000000193 0.000001510 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000044 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 77 Trust test= 0.00D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00223 0.00301 0.00353 0.00533 Eigenvalues --- 0.00604 0.00974 0.01296 0.01426 0.01489 Eigenvalues --- 0.01798 0.01916 0.01979 0.02053 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02164 0.02174 Eigenvalues --- 0.02185 0.02197 0.02202 0.02228 0.02236 Eigenvalues --- 0.02245 0.02264 0.02269 0.02289 0.02374 Eigenvalues --- 0.02475 0.02511 0.02599 0.02892 0.03897 Eigenvalues --- 0.04850 0.04917 0.05526 0.05611 0.05683 Eigenvalues --- 0.05696 0.05847 0.06204 0.06546 0.06719 Eigenvalues --- 0.06945 0.08204 0.08361 0.09343 0.12499 Eigenvalues --- 0.14699 0.15053 0.15449 0.15977 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16010 0.16022 Eigenvalues --- 0.16058 0.16083 0.16218 0.16879 0.17638 Eigenvalues --- 0.17807 0.18782 0.20130 0.22032 0.22190 Eigenvalues --- 0.22727 0.22841 0.23296 0.24011 0.24097 Eigenvalues --- 0.24349 0.24653 0.24813 0.24957 0.25036 Eigenvalues --- 0.25123 0.25794 0.25839 0.26421 0.27152 Eigenvalues --- 0.27392 0.28474 0.29406 0.30488 0.30821 Eigenvalues --- 0.32380 0.33045 0.33638 0.34444 0.34498 Eigenvalues --- 0.34524 0.34576 0.34812 0.34962 0.35207 Eigenvalues --- 0.35397 0.35426 0.35485 0.35502 0.35542 Eigenvalues --- 0.35586 0.35651 0.35710 0.36027 0.36045 Eigenvalues --- 0.36262 0.41373 0.41861 0.42424 0.42860 Eigenvalues --- 0.43181 0.44508 0.45019 0.45591 0.46314 Eigenvalues --- 0.46652 0.47102 0.47516 0.47565 0.47730 Eigenvalues --- 0.48414 0.48807 0.49432 0.50393 0.52265 Eigenvalues --- 0.53156 0.54323 0.55685 0.56699 0.61087 Eigenvalues --- 0.63561 0.67555 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.53302200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03468666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 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2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 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0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00001 -0.00001 0.00482 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13689 0.00000 0.00000 0.00001 0.00001 3.13690 D106 -0.00270 -0.00000 0.00000 0.00001 0.00001 -0.00270 D107 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00397 D108 3.13961 -0.00000 0.00000 0.00001 0.00001 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00001 0.00001 -0.00658 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00001 0.00001 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000493 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.808114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730725 2.573132 2 9 0 -3.567920 -1.090251 1.752918 3 9 0 -7.014337 -1.105430 -1.411784 4 8 0 -0.869915 0.259149 -1.274010 5 7 0 -2.106326 2.040715 0.703514 6 7 0 1.543508 -1.027866 0.242228 7 7 0 -1.797482 2.734087 -0.414045 8 7 0 -3.462474 3.760836 0.708641 9 7 0 8.630877 0.988136 -1.660721 10 6 0 -1.555184 -0.221003 -0.146499 11 6 0 -0.890254 -1.574968 0.260681 12 6 0 -1.417060 0.802583 1.005395 13 6 0 -3.035681 -0.462132 -0.472680 14 6 0 -0.804269 -2.529781 -0.933135 15 6 0 0.472519 -1.397047 0.874950 16 6 0 -3.968320 -0.881661 0.476778 17 6 0 -3.517367 -0.273610 -1.770360 18 6 0 2.644716 -0.978628 1.067314 19 6 0 -5.305809 -1.104445 0.193757 20 6 0 -4.851166 -0.484614 -2.106008 21 6 0 -3.101120 2.664920 1.355302 22 6 0 2.396620 -1.327536 2.372468 23 6 0 -5.725528 -0.896829 -1.112165 24 6 0 3.938133 -0.566814 0.502319 25 6 0 -2.640877 3.753591 -0.366338 26 6 0 5.121905 -0.608910 1.254175 27 6 0 3.997776 -0.117186 -0.825003 28 6 0 6.328514 -0.209877 0.703469 29 6 0 5.199945 0.283532 -1.386390 30 6 0 6.375447 0.240809 -0.624084 31 6 0 7.618782 0.652781 -1.196258 32 1 0 -1.537144 -2.017063 1.025075 33 1 0 -0.355850 1.022714 1.147696 34 1 0 -1.831626 0.413274 1.935282 35 1 0 -0.144036 -2.116979 -1.697082 36 1 0 -1.793251 -2.690949 -1.369781 37 1 0 -0.407305 -3.496429 -0.612117 38 1 0 -1.048433 1.217822 -1.335550 39 1 0 -2.809539 0.040350 -2.529200 40 1 0 -5.992638 -1.428062 0.966571 41 1 0 -5.212705 -0.335051 -3.117063 42 1 0 -3.517973 2.295118 2.281841 43 1 0 3.079457 -1.364543 3.209119 44 1 0 -2.653900 4.514893 -1.134148 45 1 0 5.107739 -0.963652 2.279616 46 1 0 3.082872 -0.086646 -1.406133 47 1 0 7.238757 -0.247308 1.292449 48 1 0 5.236117 0.631504 -2.413360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622001 4.273454 6.295632 0.000000 5 N 5.083323 3.611157 6.201717 2.934840 0.000000 6 N 2.562673 5.330363 8.716564 3.127299 4.790643 7 N 5.942547 4.738750 6.553851 2.779431 1.350958 8 N 7.164004 4.963334 6.386899 4.786865 2.190430 9 N 9.355746 12.836794 15.786631 9.536562 11.044684 10 C 3.867705 2.900773 5.673228 1.404073 2.478235 11 C 2.835581 3.103484 6.365690 2.391585 3.840325 12 C 3.680087 2.961049 6.388488 2.406320 1.448858 13 C 5.016748 2.372994 4.138292 2.419280 2.917426 14 C 3.915058 4.113987 6.389275 2.810451 5.026271 15 C 1.751725 4.146094 7.833723 3.027070 4.300935 16 C 5.226464 1.353649 3.590956 3.737220 3.472565 17 C 6.256457 3.617036 3.612381 2.745760 3.669767 18 C 2.539318 6.251348 9.972929 4.400741 5.641026 19 C 6.530436 2.334833 2.344533 4.867328 4.515371 20 C 7.399076 4.111548 2.355137 4.134702 4.669566 21 C 5.965328 3.804907 6.097998 4.204675 1.343159 22 C 1.713465 6.001323 10.145739 5.146321 5.865751 23 C 7.491584 3.591850 1.339521 4.993941 5.002447 24 C 3.981114 7.627504 11.131510 5.191810 6.585983 25 C 7.083187 5.367818 6.620438 4.021355 2.089084 26 C 4.708441 8.717425 12.435524 6.561033 7.718229 27 C 4.974112 8.051850 11.071928 4.902821 6.652290 28 C 6.082936 9.990786 13.539128 7.479826 8.729930 29 C 6.292522 9.413713 12.293029 6.070950 7.799806 30 C 6.769718 10.309821 13.480325 7.274477 8.771696 31 C 8.195136 11.699491 14.739944 8.498175 10.005659 32 H 2.771166 2.347932 6.063745 3.303351 4.110101 33 H 3.289627 3.892083 7.444152 2.590745 2.073110 34 H 3.410916 2.304031 6.353724 3.353833 2.059436 35 H 4.378523 4.967862 6.950228 2.520293 5.186507 36 H 4.785728 3.932294 5.456682 3.092701 5.175443 37 H 3.819378 4.623048 7.071720 3.841417 5.939488 38 H 5.213674 4.605828 6.402759 0.977092 2.440096 39 H 6.464818 4.493321 4.499085 2.320671 3.866058 40 H 6.931585 2.571326 2.608550 5.840306 5.215845 41 H 8.354725 5.195418 2.597564 4.754970 5.467236 42 H 5.869546 3.426803 6.118101 4.878673 2.132741 43 H 2.448617 6.810534 11.104259 6.191314 6.690753 44 H 8.018312 6.370889 7.118885 4.616657 3.130239 45 H 4.440946 8.692554 12.672461 7.060868 7.972017 46 H 4.900068 7.431007 10.148478 3.970083 5.991999 47 H 6.784565 10.849278 14.532720 8.520198 9.639111 48 H 7.115457 9.891076 12.413450 6.222572 8.100138 6 7 8 9 10 6 N 0.000000 7 N 5.073973 0.000000 8 N 6.943275 2.255402 0.000000 9 N 7.610275 10.646747 12.631345 0.000000 10 C 3.225527 2.977054 4.497118 10.368738 0.000000 11 C 2.494565 4.454916 5.940353 10.045557 1.562417 12 C 3.563415 2.426982 3.608746 10.397290 1.547147 13 C 4.669059 3.428176 4.405807 11.816230 1.535060 14 C 3.024777 5.381843 7.023770 10.095895 2.552082 15 C 1.297555 4.886787 6.489653 8.870035 2.556954 16 C 5.518753 4.310422 4.675726 12.915293 2.578404 17 C 5.498351 3.720731 4.735527 12.214085 2.547520 18 C 1.376899 5.975935 7.738795 6.866182 4.436946 19 C 6.849916 5.235658 5.228188 14.214401 3.868259 20 C 6.833827 4.748448 5.279636 13.569552 3.843523 21 C 6.037232 2.198828 1.322792 12.228971 3.601927 22 C 2.314200 6.469307 7.936551 7.777847 4.815221 23 C 7.395298 5.394485 5.489133 14.490009 4.333707 24 C 2.452437 6.680790 8.575554 5.396152 5.542299 25 C 6.382928 1.324001 1.353017 11.677997 4.126071 26 C 3.742257 7.863619 9.647997 4.833224 6.833438 27 C 2.826969 6.471759 8.546722 4.835885 5.595222 28 C 4.876283 8.714790 10.565512 3.510770 7.929392 29 C 4.212089 7.477611 9.566520 3.513263 6.886483 30 C 5.070273 8.547358 10.533349 2.592311 7.958408 31 C 6.465506 9.675212 11.665457 1.162981 9.275082 32 H 3.328930 4.971144 6.098454 10.937704 2.144467 33 H 2.938080 2.728761 4.164276 9.415395 2.158744 34 H 4.041638 3.302526 3.920522 11.078162 2.193749 35 H 2.791934 5.283267 7.165769 9.308177 2.826724 36 H 4.061819 5.508581 6.980807 11.058153 2.766537 37 H 3.260273 6.386796 7.984132 10.143945 3.501834 38 H 3.775004 1.925956 4.058723 9.687494 1.934130 39 H 5.269811 3.571324 4.975133 11.512413 2.705361 40 H 7.581446 6.068684 5.778661 15.052836 4.731481 41 H 7.577021 5.328195 5.871593 13.982722 4.713250 42 H 6.389118 3.228093 2.150899 12.839258 4.010017 43 H 3.357817 7.328753 8.678639 7.750400 5.835045 44 H 7.087653 2.103157 2.149015 11.834758 4.960982 45 H 4.105949 8.283186 9.911474 5.634557 7.129663 46 H 2.443897 5.723516 7.881431 5.656883 4.807941 47 H 5.843637 9.667184 11.442132 3.490778 8.910929 48 H 4.841593 7.608524 9.757310 3.495432 7.210215 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836062 4.488342 17 C 3.566565 3.643391 1.396974 3.626590 4.917212 18 C 3.674546 4.435603 5.908067 4.278243 2.220477 19 C 4.441058 4.406572 2.451568 4.854413 5.825694 20 C 4.741193 4.809447 2.442182 4.683558 6.169301 21 C 4.905382 2.535112 3.622742 6.123511 5.431502 22 C 3.914640 4.577166 6.193035 4.755848 2.439171 23 C 5.071928 5.092637 2.798782 5.188196 6.527988 24 C 4.938430 5.550354 7.042419 5.329554 3.583102 25 C 5.643702 3.476756 4.235505 6.570780 6.145170 26 C 6.169794 6.694196 8.339651 6.602545 4.730936 27 C 5.215043 5.789368 7.050719 5.375122 4.117684 28 C 7.360037 7.817298 9.441139 7.677045 5.977579 29 C 6.577035 7.055126 8.319640 6.646108 5.503323 30 C 7.541238 7.980849 9.438558 7.701948 6.306682 31 C 8.915673 9.301406 10.737047 9.008092 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141396 2.572126 34 H 2.764701 1.090007 2.830965 4.236135 3.116191 35 H 2.164129 4.177058 3.549548 1.090838 2.741130 36 H 2.172377 4.241196 2.704819 1.093033 3.441905 37 H 2.164955 4.702920 4.016810 1.093180 2.718982 38 H 3.220660 2.405895 2.741522 3.777046 3.746618 39 H 3.751845 3.874707 2.129062 3.629615 4.942292 40 H 5.153075 5.090501 3.427544 5.633990 6.465881 41 H 5.624068 5.718023 3.427586 5.387086 7.027502 42 H 5.095837 2.875902 3.927139 6.401555 5.615643 43 H 4.949360 5.456327 7.194782 5.796496 3.499360 44 H 6.491718 4.459671 5.035283 7.286218 6.982980 45 H 6.358123 6.878679 8.610571 6.908427 4.862734 46 H 4.558410 5.182237 6.200727 4.615463 3.706000 47 H 8.301087 8.723980 10.427171 8.651772 6.875913 48 H 7.039278 7.482106 8.566500 6.976464 6.133504 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820609 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755273 4.310219 6.809773 4.518623 4.996288 22 C 6.656193 7.297193 1.373577 8.007744 8.561405 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912761 7.799714 1.470285 9.264703 9.168528 25 C 4.894743 4.354063 7.237869 5.569209 5.086670 26 C 9.127482 9.159545 2.511588 10.493200 10.524658 27 C 8.107881 7.575985 2.480669 9.411123 8.948729 28 C 10.321214 10.152107 3.780705 11.679791 11.530563 29 C 9.427945 8.743533 3.760706 10.714206 10.106074 30 C 10.462569 9.972279 4.273898 11.786870 11.347210 31 C 11.807391 11.189353 5.703208 13.117356 12.554717 32 H 2.738683 3.843874 4.309070 3.965702 4.809866 33 H 4.138443 4.493406 3.607663 5.471462 5.750347 34 H 2.893017 4.128597 4.767431 4.172089 5.124046 35 H 4.569116 3.844833 4.088382 5.589669 4.998891 36 H 3.378495 2.996092 5.344812 4.159292 3.841977 37 H 4.550114 4.626076 4.298214 5.510568 5.572310 38 H 4.027170 2.917030 4.923159 5.084973 4.237059 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681438 4.797780 7.083165 4.371897 5.362605 43 H 7.574300 8.336872 2.219293 8.914748 9.587472 44 H 5.783215 4.907149 7.943585 6.353969 5.546852 45 H 9.253745 9.553582 2.745248 10.621328 10.892335 46 H 7.341438 6.612925 2.665624 8.600322 7.974783 47 H 11.254612 11.183725 4.657330 12.621724 12.560734 48 H 9.765461 8.823615 4.628496 10.997399 10.153495 21 22 23 24 25 21 C 0.000000 22 C 6.870187 0.000000 23 C 5.065764 8.848585 0.000000 24 C 7.792481 2.540160 9.803153 0.000000 25 C 2.088318 7.661285 5.630074 7.918576 0.000000 26 C 8.851346 3.032191 11.106271 1.402987 9.050871 27 C 7.930206 3.775244 9.758737 1.402679 7.698377 28 C 9.879642 4.415259 12.209355 2.425239 9.864256 29 C 9.060660 4.958143 10.992470 2.425383 8.634831 30 C 9.979960 5.222077 12.164129 2.803843 9.679885 31 C 11.201582 6.627852 13.434246 4.233173 10.750088 32 H 4.947326 4.214904 4.833764 5.688160 6.037773 33 H 3.205689 3.820973 6.133927 4.624003 3.869281 34 H 2.649133 4.593431 5.115249 6.025286 4.136431 35 H 6.397496 4.862035 5.743165 4.889221 6.516800 36 H 6.149954 5.780859 4.329900 6.392610 6.577040 37 H 7.006397 4.633987 5.940662 5.357933 7.590260 38 H 3.680801 5.665389 5.137787 5.606116 3.147280 39 H 4.697099 7.280216 3.374801 7.422253 4.300531 40 H 5.026380 8.506839 2.162106 9.978853 6.313516 41 H 5.784520 9.435137 2.144341 9.843347 5.558577 42 H 1.081201 6.936443 5.155686 8.182351 3.147903 43 H 7.607413 1.080565 9.819369 2.949654 8.467669 44 H 3.133651 8.481632 6.222709 8.482728 1.081334 45 H 9.022541 2.737006 11.352018 2.164311 9.449577 46 H 7.310157 4.035910 8.850465 2.145745 6.970646 47 H 10.742349 5.077363 13.201391 3.408886 10.787304 48 H 9.372679 5.899553 11.143903 3.409093 8.716924 26 27 28 29 30 26 C 0.000000 27 C 2.414215 0.000000 28 C 1.385067 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810163 6.137399 8.077000 7.516401 8.392069 33 H 5.716584 4.913754 6.811560 6.151004 7.004352 34 H 7.061187 6.471668 8.276084 7.777746 8.598613 35 H 6.222084 4.681272 7.161954 5.866610 7.015280 36 H 7.683710 6.360584 8.741690 7.599513 8.710849 37 H 6.510989 5.556019 7.609432 6.806531 7.744212 38 H 6.936620 5.244724 7.785581 6.318047 7.521618 39 H 8.811541 7.019162 9.696224 8.094256 9.382623 40 H 11.148399 10.234086 12.384021 11.564597 12.581130 41 H 11.224388 9.493891 12.157790 10.573607 11.867259 42 H 9.172620 8.482816 10.282002 9.669772 10.514007 43 H 2.926497 4.321267 4.262383 5.322718 5.304164 44 H 9.613563 8.111506 10.314264 8.924737 10.002853 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392292 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320200 3.263547 0.000000 34 H 9.958620 2.611845 1.780343 0.000000 35 H 8.257344 3.059554 4.242087 4.737531 0.000000 36 H 9.989844 2.501009 4.711168 4.534436 1.776647 37 H 9.054018 2.479003 4.849974 4.878904 1.774639 38 H 8.686731 4.034336 2.585392 3.458183 3.474124 39 H 10.530986 4.299396 4.528266 4.585518 3.528653 40 H 13.938382 4.494638 6.149186 4.652197 6.463420 41 H 13.012008 5.787592 6.604600 6.125184 5.557249 42 H 11.782264 4.908976 3.592257 2.550531 6.832414 43 H 6.639459 5.148674 4.663668 5.376061 5.918435 44 H 10.974870 6.969637 4.762684 5.188528 7.113230 45 H 4.582564 6.843831 5.922643 7.083027 6.687708 46 H 4.600573 5.566133 4.424651 5.963830 3.823590 47 H 2.673619 8.956560 7.701426 9.117096 8.181601 48 H 2.675608 8.044552 6.641104 8.301283 6.083853 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979248 4.812335 0.000000 39 H 3.136413 4.685589 2.431611 0.000000 40 H 4.968730 6.161684 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788148 2.502343 4.298725 42 H 6.416375 7.182845 4.510511 5.360221 4.660040 43 H 6.816814 5.595024 6.660488 8.341600 9.345371 44 H 7.260881 8.336726 3.672706 4.689555 7.132945 45 H 7.995330 6.722558 7.465033 9.317511 11.187410 46 H 5.528136 4.943523 4.332933 5.999826 9.475970 47 H 9.728104 8.523287 8.816490 10.754347 13.287971 48 H 7.844728 7.220285 6.403204 8.068176 11.905910 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480476 7.601253 0.000000 44 H 5.831071 4.164493 9.289948 0.000000 45 H 11.663227 9.220764 2.266852 10.095112 0.000000 46 H 8.473818 7.927491 4.788902 7.359259 4.295808 47 H 13.209481 11.097299 4.713981 11.244180 2.455379 48 H 10.517001 10.072071 6.344104 8.886477 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740832 0.0626762 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702233000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2263 2129. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 -0.000000014 -0.000001276 -0.000001089 2 9 0.000000087 -0.000001101 -0.000000433 3 9 -0.000000226 0.000000382 -0.000000058 4 8 -0.000000166 0.000000460 0.000000038 5 7 -0.000000505 -0.000000768 0.000001926 6 7 0.000000071 -0.000000023 -0.000000509 7 7 0.000000149 0.000000201 0.000001153 8 7 0.000000276 -0.000000867 0.000002195 9 7 -0.000000235 0.000001271 -0.000000001 10 6 0.000000157 -0.000000159 0.000000290 11 6 0.000000102 -0.000000141 -0.000000607 12 6 0.000000126 -0.000000687 0.000000415 13 6 -0.000000171 0.000000206 -0.000000362 14 6 0.000000084 0.000000362 -0.000001323 15 6 0.000000376 -0.000000484 -0.000000628 16 6 0.000000061 -0.000000518 0.000000243 17 6 -0.000000039 0.000000770 0.000000256 18 6 -0.000000280 -0.000000435 -0.000001034 19 6 0.000000131 -0.000000349 -0.000000051 20 6 -0.000000273 0.000000851 0.000000168 21 6 0.000000018 -0.000000701 0.000001586 22 6 0.000000395 -0.000001256 -0.000000582 23 6 0.000000222 0.000000418 -0.000000213 24 6 0.000000205 -0.000000065 -0.000000515 25 6 -0.000000757 0.000000531 0.000002497 26 6 0.000000296 -0.000000416 -0.000000649 27 6 -0.000000162 0.000000660 -0.000000390 28 6 -0.000000076 -0.000000187 -0.000000397 29 6 -0.000000048 0.000001001 -0.000000081 30 6 -0.000000026 0.000000648 -0.000000345 31 6 -0.000000080 0.000001003 -0.000000165 32 1 0.000000202 -0.000000628 -0.000000940 33 1 0.000000078 -0.000000545 0.000000675 34 1 0.000000084 -0.000001178 0.000000356 35 1 -0.000000039 0.000000911 -0.000001048 36 1 0.000000028 0.000000666 -0.000001249 37 1 0.000000074 0.000000340 -0.000001772 38 1 -0.000000121 0.000000753 0.000000877 39 1 -0.000000129 0.000001199 0.000000296 40 1 0.000000124 -0.000000819 -0.000000279 41 1 -0.000000223 0.000001408 0.000000235 42 1 0.000000077 -0.000001309 0.000001358 43 1 0.000000381 -0.000001569 -0.000000840 44 1 -0.000000234 0.000000389 0.000002648 45 1 0.000000185 -0.000001041 -0.000000842 46 1 -0.000000089 0.000000914 -0.000000194 47 1 0.000000128 -0.000000382 -0.000000607 48 1 -0.000000228 0.000001560 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000088 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 78 DE= 1.27D-11 DEPred=-2.81D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00118 0.00282 0.00288 0.00361 0.00517 Eigenvalues --- 0.00574 0.00973 0.01299 0.01421 0.01488 Eigenvalues --- 0.01798 0.01914 0.01967 0.02052 0.02063 Eigenvalues --- 0.02126 0.02130 0.02153 0.02163 0.02174 Eigenvalues --- 0.02184 0.02195 0.02202 0.02226 0.02235 Eigenvalues --- 0.02245 0.02264 0.02269 0.02289 0.02388 Eigenvalues --- 0.02479 0.02513 0.02600 0.02890 0.03891 Eigenvalues --- 0.04833 0.04911 0.05525 0.05607 0.05682 Eigenvalues --- 0.05695 0.05850 0.06203 0.06537 0.06708 Eigenvalues --- 0.06938 0.08209 0.08351 0.09335 0.12385 Eigenvalues --- 0.14537 0.14876 0.15456 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16009 0.16022 Eigenvalues --- 0.16052 0.16077 0.16207 0.16865 0.17661 Eigenvalues --- 0.17797 0.18767 0.20206 0.22030 0.22227 Eigenvalues --- 0.22732 0.22873 0.23268 0.23984 0.24105 Eigenvalues --- 0.24346 0.24651 0.24820 0.24957 0.25033 Eigenvalues --- 0.25112 0.25792 0.25833 0.26370 0.27135 Eigenvalues --- 0.27355 0.28465 0.29429 0.30515 0.30772 Eigenvalues --- 0.32393 0.33057 0.33660 0.34443 0.34494 Eigenvalues --- 0.34525 0.34561 0.34820 0.34948 0.35197 Eigenvalues --- 0.35397 0.35426 0.35481 0.35500 0.35539 Eigenvalues --- 0.35582 0.35653 0.35701 0.35996 0.36056 Eigenvalues --- 0.36246 0.41320 0.41806 0.42427 0.42836 Eigenvalues --- 0.43117 0.44526 0.44968 0.45595 0.46304 Eigenvalues --- 0.46654 0.46982 0.47512 0.47559 0.47639 Eigenvalues --- 0.48396 0.48755 0.49417 0.50391 0.52606 Eigenvalues --- 0.53214 0.54334 0.55541 0.56692 0.61036 Eigenvalues --- 0.63559 0.67389 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.13727429D-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: 0.37211 0.62789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 0.00000 0.00000 2.49972 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 -0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 -0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 0.00000 2.11117 A50 2.12278 0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 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0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 0.00000 2.10209 A75 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A82 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 -0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 -0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13256 0.00000 -0.00001 0.00000 -0.00001 3.13255 D5 -2.79057 0.00000 0.00001 0.00000 0.00001 -2.79056 D6 -0.71128 0.00000 0.00001 0.00000 0.00001 -0.71127 D7 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.226624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730750 2.573134 2 9 0 -3.567916 -1.090236 1.752930 3 9 0 -7.014348 -1.105425 -1.411757 4 8 0 -0.869918 0.259117 -1.274026 5 7 0 -2.106306 2.040716 0.703482 6 7 0 1.543501 -1.027870 0.242234 7 7 0 -1.797458 2.734073 -0.414087 8 7 0 -3.462429 3.760857 0.708597 9 7 0 8.630855 0.988203 -1.660697 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574980 0.260689 12 6 0 -1.417050 0.802582 1.005376 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529806 -0.933117 15 6 0 0.472515 -1.397059 0.874956 16 6 0 -3.968321 -0.881655 0.476789 17 6 0 -3.517375 -0.273630 -1.770357 18 6 0 2.644711 -0.978639 1.067317 19 6 0 -5.305812 -1.104435 0.193777 20 6 0 -4.851176 -0.484629 -2.105996 21 6 0 -3.101087 2.664943 1.355268 22 6 0 2.396620 -1.327558 2.372468 23 6 0 -5.725535 -0.896828 -1.112146 24 6 0 3.938126 -0.566813 0.502324 25 6 0 -2.640838 3.753589 -0.366386 26 6 0 5.121911 -0.608985 1.254153 27 6 0 3.997751 -0.117096 -0.824969 28 6 0 6.328517 -0.209935 0.703452 29 6 0 5.199917 0.283640 -1.386351 30 6 0 6.375433 0.240843 -0.624069 31 6 0 7.618764 0.652833 -1.196238 32 1 0 -1.537151 -2.017065 1.025087 33 1 0 -0.355839 1.022707 1.147675 34 1 0 -1.831619 0.413285 1.935267 35 1 0 -0.144041 -2.117015 -1.697067 36 1 0 -1.793260 -2.690970 -1.369764 37 1 0 -0.407322 -3.496454 -0.612089 38 1 0 -1.048425 1.217792 -1.335572 39 1 0 -2.809547 0.040319 -2.529202 40 1 0 -5.992640 -1.428040 0.966597 41 1 0 -5.212719 -0.335074 -3.117052 42 1 0 -3.517941 2.295158 2.281813 43 1 0 3.079459 -1.364565 3.209118 44 1 0 -2.653854 4.514883 -1.134205 45 1 0 5.107758 -0.963806 2.279568 46 1 0 3.082837 -0.086500 -1.406079 47 1 0 7.238771 -0.247426 1.292412 48 1 0 5.236076 0.631683 -2.413296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083344 3.611165 6.201719 2.934840 0.000000 6 N 2.562673 5.330355 8.716564 3.127295 4.790622 7 N 5.942566 4.738758 6.553856 2.779430 1.350959 8 N 7.164025 4.963353 6.386919 4.786867 2.190430 9 N 9.355745 12.836775 15.786629 9.536549 11.044626 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680106 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915048 4.113989 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472570 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972929 4.400744 5.641014 19 C 6.530436 2.334832 2.344533 4.867328 4.515375 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804923 6.098009 4.204676 1.343158 22 C 1.713465 6.001321 10.145740 5.146332 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627494 11.131509 5.191808 6.585957 25 C 7.083208 5.367832 6.620454 4.021356 2.089085 26 C 4.708441 8.717424 12.435527 6.561045 7.718243 27 C 4.974110 8.051825 11.071922 4.902794 6.652204 28 C 6.082935 9.990782 13.539131 7.479832 8.729929 29 C 6.292520 9.413688 12.293023 6.070923 7.799718 30 C 6.769716 10.309805 13.480323 7.274468 8.771649 31 C 8.195135 11.699474 14.739942 8.498163 10.005605 32 H 2.771163 2.347930 6.063744 3.303351 4.110104 33 H 3.289648 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353718 3.353833 2.059436 35 H 4.378513 4.967865 6.950240 2.520291 5.186506 36 H 4.785721 3.932299 5.456691 3.092692 5.175442 37 H 3.819362 4.623046 7.071724 3.841415 5.939488 38 H 5.213686 4.605831 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866055 40 H 6.931584 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426822 6.118111 4.878676 2.132741 43 H 2.448618 6.810532 11.104260 6.191325 6.690763 44 H 8.018331 6.370904 7.118904 4.616657 3.130240 45 H 4.440945 8.692564 12.672466 7.060891 7.972071 46 H 4.900067 7.430972 10.148467 3.970033 5.991869 47 H 6.784565 10.849281 14.532725 8.520212 9.639133 48 H 7.115455 9.891043 12.413441 6.222532 8.100015 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646681 12.631259 0.000000 10 C 3.225519 2.977055 4.497123 10.368721 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428181 4.405819 11.816219 1.535060 14 C 3.024785 5.381841 7.023776 10.095915 2.552082 15 C 1.297555 4.886784 6.489651 8.870036 2.556955 16 C 5.518748 4.310429 4.675744 12.915280 2.578405 17 C 5.498351 3.720734 4.735538 12.214080 2.547520 18 C 1.376899 5.975922 7.738777 6.866182 4.436943 19 C 6.849913 5.235665 5.228209 14.214391 3.868260 20 C 6.833827 4.748452 5.279651 13.569550 3.843523 21 C 6.037211 2.198828 1.322792 12.228899 3.601931 22 C 2.314201 6.469314 7.936555 7.777844 4.815227 23 C 7.395296 5.394490 5.489152 14.490004 4.333707 24 C 2.452437 6.680762 8.575517 5.396151 5.542292 25 C 6.382904 1.324001 1.353016 11.677914 4.126075 26 C 3.742254 7.863633 9.648008 4.833224 6.833444 27 C 2.826973 6.471664 8.546615 4.835885 5.595194 28 C 4.876281 8.714788 10.565503 3.510770 7.929393 29 C 4.212092 7.477511 9.566404 3.513263 6.886456 30 C 5.070274 8.547305 10.533282 2.592311 7.958395 31 C 6.465507 9.675151 11.665378 1.162981 9.275066 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938058 2.728761 4.164272 9.415350 2.158745 34 H 4.041624 3.302527 3.920523 11.078125 2.193748 35 H 2.791939 5.283264 7.165773 9.308196 2.826725 36 H 4.061824 5.508578 6.980816 11.058171 2.766534 37 H 3.260289 6.386794 7.984138 10.143982 3.501833 38 H 3.774990 1.925953 4.058722 9.687460 1.934130 39 H 5.269811 3.571323 4.975139 11.512410 2.705360 40 H 7.581442 6.068692 5.778684 15.052825 4.731482 41 H 7.577023 5.328198 5.871606 13.982724 4.713250 42 H 6.389100 3.228093 2.150899 12.839189 4.010023 43 H 3.357817 7.328763 8.678644 7.750395 5.835051 44 H 7.087629 2.103157 2.149015 11.834667 4.960986 45 H 4.105942 8.283241 9.911534 5.634558 7.129681 46 H 2.443905 5.723369 7.881277 5.656883 4.807895 47 H 5.843634 9.667207 11.442153 3.490778 8.910937 48 H 4.841597 7.608382 9.757148 3.495431 7.210176 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674546 4.435593 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169303 21 C 4.905386 2.535112 3.622751 6.123516 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550335 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169790 6.694208 8.339656 6.602532 4.730934 27 C 5.215048 5.789304 7.050700 5.375161 4.117686 28 C 7.360035 7.817298 9.441141 7.677039 5.977577 29 C 6.577040 7.055063 8.319622 6.646146 5.503325 30 C 7.541239 7.980816 9.438549 7.701964 6.306682 31 C 8.915675 9.301368 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624070 5.718022 3.427586 5.387092 7.027505 42 H 5.095844 2.875903 3.927148 6.401564 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358114 6.878722 8.610584 6.908392 4.862728 46 H 4.558419 5.182139 6.200697 4.615528 3.706005 47 H 8.301083 8.723998 10.427178 8.651755 6.875910 48 H 7.039285 7.482019 8.566473 6.976519 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755287 4.310225 6.809758 4.518638 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168529 25 C 4.894757 4.354072 7.237853 5.569224 5.086682 26 C 9.127484 9.159551 2.511588 10.493202 10.524663 27 C 8.107862 7.575974 2.480669 9.411109 8.948722 28 C 10.321213 10.152111 3.780704 11.679791 11.530568 29 C 9.427926 8.743522 3.760706 10.714191 10.106067 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703208 13.117347 12.554715 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607650 5.471461 5.750348 34 H 2.893013 4.128592 4.767423 4.172084 5.124040 35 H 4.569123 3.844843 4.088381 5.589677 4.998902 36 H 3.378501 2.996094 5.344814 4.159300 3.841982 37 H 4.550114 4.626078 4.298221 5.510570 5.572314 38 H 4.027173 2.917034 4.923153 5.084977 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681453 4.797786 7.083151 4.371911 5.362612 43 H 7.574300 8.336877 2.219292 8.914748 9.587477 44 H 5.783230 4.907159 7.943568 6.353986 5.546866 45 H 9.253754 9.553593 2.745246 10.621334 10.892344 46 H 7.341410 6.612905 2.665625 8.600300 7.974770 47 H 11.254616 11.183734 4.657330 12.621728 12.560743 48 H 9.765434 8.823597 4.628496 10.997379 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792450 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630088 7.918542 0.000000 26 C 8.851357 3.032192 11.106274 1.402987 9.050883 27 C 7.930112 3.775241 9.758727 1.402679 7.698270 28 C 9.879636 4.415258 12.209357 2.425239 9.864249 29 C 9.060560 4.958140 10.992461 2.425382 8.634716 30 C 9.979903 5.222075 12.164125 2.803843 9.679821 31 C 11.201516 6.627850 13.434241 4.233172 10.750013 32 H 4.947335 4.214903 4.833763 5.688160 6.037779 33 H 3.205686 3.820981 6.133926 4.623979 3.869279 34 H 2.649134 4.593440 5.115243 6.025269 4.136432 35 H 6.397499 4.862029 5.743176 4.889227 6.516802 36 H 6.149961 5.780856 4.329908 6.392616 6.577043 37 H 7.006402 4.633982 5.940665 5.357950 7.590262 38 H 3.680800 5.665396 5.137791 5.606101 3.147280 39 H 4.697101 7.280222 3.374801 7.422253 4.300536 40 H 5.026396 8.506836 2.162106 9.978846 6.313533 41 H 5.784526 9.435142 2.144341 9.843350 5.558587 42 H 1.081201 6.936449 5.155696 8.182322 3.147903 43 H 7.607421 1.080565 9.819370 2.949653 8.467676 44 H 3.133651 8.481637 6.222727 8.482692 1.081334 45 H 9.022598 2.737008 11.352024 2.164310 9.449637 46 H 7.310020 4.035907 8.850450 2.145745 6.970488 47 H 10.742369 5.077364 13.201396 3.408886 10.787326 48 H 9.372540 5.899549 11.143889 3.409092 8.716760 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516406 8.392070 33 H 5.716599 4.913677 6.811560 6.150929 7.004313 34 H 7.061199 6.471612 8.276085 7.777689 8.598583 35 H 6.222067 4.681312 7.161945 5.866650 7.015295 36 H 7.683697 6.360617 8.741683 7.599547 8.710863 37 H 6.510972 5.556082 7.609427 6.806594 7.744242 38 H 6.936631 5.244668 7.785583 6.317990 7.521591 39 H 8.811549 7.019152 9.696230 8.094246 9.382621 40 H 11.148399 10.234071 12.384019 11.564581 12.581121 41 H 11.224395 9.493888 12.157797 10.573605 11.867261 42 H 9.172632 8.482729 10.281996 9.669678 10.513953 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613574 8.111394 10.314256 8.924613 10.002783 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263547 0.000000 34 H 9.958586 2.611847 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711165 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686700 4.034336 2.585392 3.458180 3.474122 39 H 10.530984 4.299394 4.528266 4.585513 3.528662 40 H 13.938371 4.494637 6.149185 4.652193 6.463428 41 H 13.012011 5.787591 6.604601 6.125178 5.557262 42 H 11.782201 4.908988 3.592255 2.550534 6.832420 43 H 6.639454 5.148673 4.663678 5.376071 5.918428 44 H 10.974787 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843821 5.922694 7.083069 6.687669 46 H 4.600573 5.566143 4.424533 5.963745 3.823665 47 H 2.673619 8.956555 7.701446 9.117114 8.181580 48 H 2.675608 8.044560 6.641003 8.301205 6.083912 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136411 4.685591 2.431613 0.000000 40 H 4.968739 6.161685 6.061821 4.950633 0.000000 41 H 4.505104 6.273834 4.788152 2.502344 4.298725 42 H 6.416386 7.182854 4.510511 5.360223 4.660057 43 H 6.816811 5.595017 6.660496 8.341607 9.345369 44 H 7.260883 8.336727 3.672705 4.689561 7.132965 45 H 7.995297 6.722507 7.465065 9.317524 11.187415 46 H 5.528193 4.943624 4.332837 5.999806 9.475949 47 H 9.728087 8.523265 8.816506 10.754358 13.287973 48 H 7.844779 7.220374 6.403122 8.068159 11.905889 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831085 4.164493 9.289954 0.000000 45 H 11.663235 9.220821 2.266863 10.095172 0.000000 46 H 8.473811 7.927365 4.788895 7.359094 4.295808 47 H 13.209491 11.097320 4.713983 11.244202 2.455380 48 H 10.516996 10.071942 6.344095 8.886299 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705341543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3225 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000293 -0.000001387 -0.000000903 2 9 0.000000199 -0.000001121 -0.000000201 3 9 0.000000009 0.000000427 -0.000000033 4 8 -0.000000092 0.000000585 0.000000256 5 7 -0.000000169 -0.000000490 0.000001479 6 7 0.000000084 -0.000000095 -0.000000680 7 7 -0.000000026 0.000000193 0.000001350 8 7 -0.000000093 -0.000000834 0.000002416 9 7 -0.000000165 0.000001264 -0.000000037 10 6 -0.000000006 -0.000000007 -0.000000021 11 6 0.000000082 -0.000000212 -0.000000788 12 6 0.000000062 -0.000000734 0.000000570 13 6 0.000000035 0.000000120 0.000000085 14 6 0.000000054 0.000000482 -0.000001249 15 6 0.000000095 -0.000000404 -0.000000689 16 6 -0.000000008 -0.000000439 -0.000000240 17 6 -0.000000129 0.000000776 0.000000124 18 6 0.000000131 -0.000000463 -0.000000669 19 6 0.000000056 -0.000000357 -0.000000195 20 6 -0.000000134 0.000000885 0.000000140 21 6 -0.000000215 -0.000000614 0.000001700 22 6 0.000000187 -0.000001136 -0.000000771 23 6 -0.000000094 0.000000292 0.000000029 24 6 0.000000096 -0.000000089 -0.000000525 25 6 -0.000000210 0.000000126 0.000002311 26 6 0.000000082 -0.000000431 -0.000000619 27 6 -0.000000049 0.000000601 -0.000000295 28 6 0.000000069 -0.000000061 -0.000000532 29 6 -0.000000069 0.000000967 -0.000000170 30 6 -0.000000048 0.000000634 -0.000000301 31 6 -0.000000164 0.000000982 -0.000000113 32 1 0.000000150 -0.000000638 -0.000000897 33 1 0.000000076 -0.000000617 0.000000618 34 1 0.000000105 -0.000001117 0.000000410 35 1 -0.000000035 0.000000883 -0.000001053 36 1 0.000000027 0.000000640 -0.000001255 37 1 0.000000119 0.000000297 -0.000001781 38 1 -0.000000167 0.000000697 0.000000787 39 1 -0.000000174 0.000001218 0.000000258 40 1 0.000000145 -0.000000799 -0.000000304 41 1 -0.000000207 0.000001414 0.000000231 42 1 0.000000107 -0.000001384 0.000001440 43 1 0.000000282 -0.000001574 -0.000000900 44 1 -0.000000281 0.000000460 0.000002635 45 1 0.000000203 -0.000000978 -0.000000830 46 1 -0.000000113 0.000000881 -0.000000221 47 1 0.000000102 -0.000000356 -0.000000591 48 1 -0.000000203 0.000001512 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000723 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 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 79 DE= -2.73D-12 DEPred=-5.23D-11 R= 5.22D-02 Trust test= 5.22D-02 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00221 0.00297 0.00352 0.00532 Eigenvalues --- 0.00603 0.00974 0.01299 0.01422 0.01488 Eigenvalues --- 0.01797 0.01916 0.01984 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02174 Eigenvalues --- 0.02184 0.02198 0.02202 0.02227 0.02236 Eigenvalues --- 0.02245 0.02264 0.02269 0.02290 0.02390 Eigenvalues --- 0.02477 0.02511 0.02602 0.02891 0.03900 Eigenvalues --- 0.04879 0.04923 0.05527 0.05612 0.05684 Eigenvalues --- 0.05697 0.05847 0.06182 0.06546 0.06713 Eigenvalues --- 0.06945 0.08231 0.08359 0.09348 0.12511 Eigenvalues --- 0.14673 0.15049 0.15506 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16020 Eigenvalues --- 0.16054 0.16080 0.16217 0.16880 0.17742 Eigenvalues --- 0.17804 0.18777 0.20161 0.22030 0.22220 Eigenvalues --- 0.22726 0.22905 0.23302 0.24020 0.24102 Eigenvalues --- 0.24414 0.24662 0.24819 0.24957 0.25037 Eigenvalues --- 0.25109 0.25797 0.25840 0.26436 0.27158 Eigenvalues --- 0.27380 0.28474 0.29415 0.30487 0.30840 Eigenvalues --- 0.32415 0.33063 0.33614 0.34443 0.34495 Eigenvalues --- 0.34535 0.34582 0.34815 0.35021 0.35229 Eigenvalues --- 0.35396 0.35427 0.35482 0.35507 0.35541 Eigenvalues --- 0.35583 0.35655 0.35729 0.36012 0.36059 Eigenvalues --- 0.36245 0.41322 0.41820 0.42432 0.42868 Eigenvalues --- 0.43194 0.44592 0.45073 0.45616 0.46317 Eigenvalues --- 0.46656 0.47121 0.47530 0.47577 0.47701 Eigenvalues --- 0.48417 0.48808 0.49569 0.50363 0.52672 Eigenvalues --- 0.53222 0.54407 0.55617 0.56716 0.61066 Eigenvalues --- 0.63594 0.67471 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.49376598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77084 0.22916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49972 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0.00000 2.04879 R32 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.559038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730736 2.573135 2 9 0 -3.567918 -1.090241 1.752927 3 9 0 -7.014344 -1.105430 -1.411766 4 8 0 -0.869917 0.259129 -1.274021 5 7 0 -2.106315 2.040716 0.703491 6 7 0 1.543504 -1.027868 0.242232 7 7 0 -1.797468 2.734079 -0.414074 8 7 0 -3.462449 3.760849 0.708610 9 7 0 8.630865 0.988176 -1.660706 10 6 0 -1.555183 -0.221012 -0.146503 11 6 0 -0.890257 -1.574975 0.260688 12 6 0 -1.417055 0.802583 1.005382 13 6 0 -3.035682 -0.462139 -0.472678 14 6 0 -0.804274 -2.529797 -0.933121 15 6 0 0.472517 -1.397053 0.874955 16 6 0 -3.968320 -0.881657 0.476786 17 6 0 -3.517372 -0.273625 -1.770358 18 6 0 2.644713 -0.978633 1.067316 19 6 0 -5.305811 -1.104439 0.193770 20 6 0 -4.851172 -0.484626 -2.106000 21 6 0 -3.101102 2.664935 1.355277 22 6 0 2.396621 -1.327546 2.372469 23 6 0 -5.725532 -0.896830 -1.112152 24 6 0 3.938129 -0.566813 0.502323 25 6 0 -2.640855 3.753590 -0.366371 26 6 0 5.121912 -0.608969 1.254157 27 6 0 3.997759 -0.117118 -0.824977 28 6 0 6.328519 -0.209926 0.703455 29 6 0 5.199926 0.283611 -1.386361 30 6 0 6.375439 0.240829 -0.624074 31 6 0 7.618772 0.652812 -1.196245 32 1 0 -1.537148 -2.017063 1.025084 33 1 0 -0.355844 1.022712 1.147682 34 1 0 -1.831622 0.413283 1.935271 35 1 0 -0.144038 -2.117003 -1.697070 36 1 0 -1.793256 -2.690963 -1.369768 37 1 0 -0.407315 -3.496445 -0.612096 38 1 0 -1.048428 1.217802 -1.335565 39 1 0 -2.809544 0.040328 -2.529201 40 1 0 -5.992639 -1.428048 0.966588 41 1 0 -5.212714 -0.335069 -3.117056 42 1 0 -3.517956 2.295143 2.281820 43 1 0 3.079459 -1.364552 3.209120 44 1 0 -2.653873 4.514887 -1.134187 45 1 0 5.107755 -0.963771 2.279579 46 1 0 3.082848 -0.086533 -1.406093 47 1 0 7.238770 -0.247405 1.292419 48 1 0 5.236089 0.631636 -2.413313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622009 4.273455 6.295631 0.000000 5 N 5.083336 3.611162 6.201717 2.934841 0.000000 6 N 2.562674 5.330358 8.716564 3.127297 4.790631 7 N 5.942559 4.738755 6.553854 2.779431 1.350959 8 N 7.164017 4.963345 6.386910 4.786866 2.190430 9 N 9.355745 12.836783 15.786631 9.536556 11.044650 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680099 2.961050 6.388487 2.406321 1.448858 13 C 5.016751 2.372994 4.138292 2.419280 2.917427 14 C 3.915052 4.113988 6.389279 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300934 16 C 5.226465 1.353649 3.590956 3.737220 3.472568 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251344 9.972929 4.400744 5.641021 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965342 3.804916 6.098004 4.204676 1.343158 22 C 1.713465 6.001322 10.145739 5.146329 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627498 11.131510 5.191810 6.585969 25 C 7.083200 5.367827 6.620448 4.021357 2.089085 26 C 4.708441 8.717427 12.435527 6.561044 7.718246 27 C 4.974111 8.051834 11.071924 4.902803 6.652232 28 C 6.082935 9.990785 13.539131 7.479833 8.729938 29 C 6.292521 9.413697 12.293026 6.070933 7.799748 30 C 6.769717 10.309812 13.480325 7.274473 8.771669 31 C 8.195135 11.699481 14.739944 8.498169 10.005628 32 H 2.771164 2.347931 6.063744 3.303352 4.110103 33 H 3.289641 3.892083 7.444151 2.590748 2.073110 34 H 3.410929 2.304030 6.353720 3.353833 2.059436 35 H 4.378516 4.967864 6.950236 2.520292 5.186507 36 H 4.785723 3.932297 5.456688 3.092695 5.175442 37 H 3.819368 4.623046 7.071722 3.841416 5.939488 38 H 5.213681 4.605830 6.402762 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467234 42 H 5.869561 3.426813 6.118104 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191322 6.690760 44 H 8.018324 6.370899 7.118898 4.616658 3.130240 45 H 4.440945 8.692563 12.672465 7.060887 7.972064 46 H 4.900067 7.430983 10.148471 3.970047 5.991907 47 H 6.784565 10.849283 14.532724 8.520211 9.639136 48 H 7.115455 9.891054 12.413444 6.222544 8.100054 6 7 8 9 10 6 N 0.000000 7 N 5.073960 0.000000 8 N 6.943262 2.255401 0.000000 9 N 7.610275 10.646708 12.631295 0.000000 10 C 3.225522 2.977055 4.497121 10.368728 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563405 2.426982 3.608746 10.397267 1.547147 13 C 4.669057 3.428180 4.405814 11.816224 1.535060 14 C 3.024782 5.381843 7.023774 10.095908 2.552082 15 C 1.297555 4.886786 6.489652 8.870036 2.556955 16 C 5.518750 4.310426 4.675737 12.915286 2.578404 17 C 5.498351 3.720733 4.735533 12.214083 2.547520 18 C 1.376899 5.975929 7.738785 6.866182 4.436945 19 C 6.849914 5.235663 5.228200 14.214396 3.868260 20 C 6.833827 4.748451 5.279645 13.569553 3.843523 21 C 6.037220 2.198828 1.322792 12.228929 3.601930 22 C 2.314201 6.469312 7.936554 7.777845 4.815225 23 C 7.395297 5.394488 5.489144 14.490007 4.333707 24 C 2.452437 6.680775 8.575533 5.396151 5.542295 25 C 6.382914 1.324001 1.353016 11.677949 4.126074 26 C 3.742255 7.863637 9.648014 4.833224 6.833444 27 C 2.826972 6.471694 8.546650 4.835885 5.595203 28 C 4.876281 8.714798 10.565516 3.510770 7.929395 29 C 4.212092 7.477544 9.566443 3.513263 6.886465 30 C 5.070274 8.547327 10.533310 2.592311 7.958401 31 C 6.465507 9.675176 11.665411 1.162981 9.275073 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938068 2.728761 4.164273 9.415369 2.158745 34 H 4.041630 3.302527 3.920522 11.078140 2.193748 35 H 2.791936 5.283267 7.165772 9.308189 2.826725 36 H 4.061822 5.508579 6.980812 11.058164 2.766534 37 H 3.260283 6.386796 7.984135 10.143969 3.501833 38 H 3.774995 1.925955 4.058723 9.687474 1.934129 39 H 5.269811 3.571324 4.975137 11.512413 2.705360 40 H 7.581444 6.068689 5.778674 15.052830 4.731482 41 H 7.577022 5.328197 5.871601 13.982725 4.713250 42 H 6.389108 3.228093 2.150899 12.839218 4.010021 43 H 3.357817 7.328760 8.678643 7.750396 5.835049 44 H 7.087640 2.103157 2.149015 11.834705 4.960986 45 H 4.105944 8.283234 9.911527 5.634558 7.129678 46 H 2.443903 5.723411 7.881321 5.656883 4.807908 47 H 5.843635 9.667211 11.442160 3.490778 8.910938 48 H 4.841596 7.608426 9.757199 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488341 17 C 3.566566 3.643389 1.396974 3.626593 4.917213 18 C 3.674546 4.435598 5.908066 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535112 3.622747 6.123514 5.431501 22 C 3.914640 4.577172 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550343 7.042417 5.329558 3.583102 25 C 5.643705 3.476756 4.235512 6.570783 6.145169 26 C 6.169791 6.694210 8.339656 6.602533 4.730934 27 C 5.215047 5.789324 7.050706 5.375150 4.117686 28 C 7.360035 7.817304 9.441142 7.677038 5.977578 29 C 6.577039 7.055084 8.319628 6.646135 5.503325 30 C 7.541239 7.980830 9.438554 7.701958 6.306682 31 C 8.915674 9.301384 10.737041 9.008103 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141395 2.572125 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633993 6.465880 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927143 6.401560 5.615644 43 H 4.949361 5.456333 7.194785 5.796494 3.499361 44 H 6.491720 4.459671 5.035291 7.286221 6.982979 45 H 6.358116 6.878715 8.610582 6.908398 4.862729 46 H 4.558418 5.182167 6.200706 4.615512 3.706004 47 H 8.301083 8.723999 10.427179 8.651757 6.875910 48 H 7.039284 7.482046 8.566482 6.976504 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820611 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755281 4.310222 6.809765 4.518631 4.996292 22 C 6.656193 7.297197 1.373577 8.007743 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799714 1.470285 9.264700 9.168529 25 C 4.894752 4.354069 7.237861 5.569219 5.086678 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107869 7.575978 2.480669 9.411114 8.948725 28 C 10.321216 10.152112 3.780705 11.679792 11.530568 29 C 9.427933 8.743527 3.760706 10.714197 10.106070 30 C 10.462563 9.972279 4.273898 11.786866 11.347211 31 C 11.807384 11.189351 5.703208 13.117351 12.554717 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607657 5.471462 5.750348 34 H 2.893014 4.128593 4.767426 4.172085 5.124042 35 H 4.569120 3.844840 4.088381 5.589674 4.998899 36 H 3.378498 2.996093 5.344813 4.159297 3.841980 37 H 4.550114 4.626077 4.298218 5.510569 5.572313 38 H 4.027172 2.917033 4.923156 5.084976 4.237062 39 H 3.350937 1.084173 6.612272 3.867353 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681445 4.797782 7.083158 4.371903 5.362607 43 H 7.574300 8.336876 2.219292 8.914748 9.587475 44 H 5.783225 4.907157 7.943576 6.353980 5.546862 45 H 9.253753 9.553591 2.745246 10.621334 10.892342 46 H 7.341418 6.612911 2.665625 8.600307 7.974774 47 H 11.254617 11.183733 4.657330 12.621729 12.560742 48 H 9.765443 8.823603 4.628496 10.997385 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065769 8.848586 0.000000 24 C 7.792464 2.540160 9.803153 0.000000 25 C 2.088318 7.661289 5.630083 7.918557 0.000000 26 C 8.851363 3.032192 11.106274 1.402987 9.050888 27 C 7.930142 3.775241 9.758731 1.402679 7.698305 28 C 9.879648 4.415258 12.209358 2.425239 9.864261 29 C 9.060593 4.958141 10.992465 2.425382 8.634754 30 C 9.979927 5.222075 12.164128 2.803843 9.679848 31 C 11.201544 6.627850 13.434244 4.233172 10.750044 32 H 4.947331 4.214904 4.833763 5.688160 6.037777 33 H 3.205687 3.820979 6.133926 4.623990 3.869280 34 H 2.649134 4.593437 5.115244 6.025277 4.136432 35 H 6.397498 4.862031 5.743172 4.889224 6.516803 36 H 6.149957 5.780857 4.329905 6.392614 6.577043 37 H 7.006400 4.633984 5.940664 5.357943 7.590262 38 H 3.680801 5.665393 5.137790 5.606107 3.147281 39 H 4.697100 7.280220 3.374801 7.422254 4.300535 40 H 5.026389 8.506837 2.162106 9.978849 6.313526 41 H 5.784522 9.435140 2.144341 9.843350 5.558584 42 H 1.081200 6.936449 5.155690 8.182336 3.147903 43 H 7.607419 1.080565 9.819370 2.949653 8.467674 44 H 3.133651 8.481636 6.222721 8.482708 1.081334 45 H 9.022592 2.737008 11.352023 2.164310 9.449630 46 H 7.310060 4.035908 8.850454 2.145745 6.970534 47 H 10.742375 5.077364 13.201396 3.408886 10.787332 48 H 9.372583 5.899550 11.143894 3.409092 8.716812 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516405 8.392070 33 H 5.716601 4.913701 6.811566 6.150954 7.004329 34 H 7.061200 6.471629 8.276089 7.777707 8.598595 35 H 6.222069 4.681301 7.161945 5.866639 7.015289 36 H 7.683699 6.360608 8.741683 7.599537 8.710858 37 H 6.510973 5.556064 7.609424 6.806575 7.744231 38 H 6.936631 5.244685 7.785586 6.318008 7.521602 39 H 8.811548 7.019156 9.696230 8.094250 9.382623 40 H 11.148400 10.234076 12.384021 11.564587 12.581125 41 H 11.224394 9.493890 12.157796 10.573606 11.867262 42 H 9.172637 8.482757 10.282007 9.669710 10.513976 43 H 2.926499 4.321262 4.262383 5.322713 5.304160 44 H 9.613580 8.111430 10.314269 8.924655 10.002813 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320175 3.263548 0.000000 34 H 9.958600 2.611845 1.780343 0.000000 35 H 8.257356 3.059554 4.242086 4.737530 0.000000 36 H 9.989855 2.501010 4.711167 4.534435 1.776647 37 H 9.054039 2.479002 4.849974 4.878903 1.774639 38 H 8.686713 4.034336 2.585391 3.458181 3.474124 39 H 10.530986 4.299395 4.528266 4.585515 3.528660 40 H 13.938376 4.494637 6.149186 4.652194 6.463425 41 H 13.012012 5.787592 6.604600 6.125180 5.557258 42 H 11.782228 4.908983 3.592256 2.550533 6.832417 43 H 6.639455 5.148673 4.663675 5.376067 5.918431 44 H 10.974822 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843823 5.922687 7.083063 6.687676 46 H 4.600573 5.566141 4.424566 5.963769 3.823646 47 H 2.673619 8.956556 7.701448 9.117115 8.181583 48 H 2.675608 8.044558 6.641034 8.301229 6.083896 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968735 6.161684 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416381 7.182850 4.510510 5.360221 4.660048 43 H 6.816812 5.595020 6.660493 8.341605 9.345370 44 H 7.260884 8.336728 3.672706 4.689560 7.132958 45 H 7.995303 6.722516 7.465060 9.317521 11.187415 46 H 5.528179 4.943598 4.332864 5.999812 9.475956 47 H 9.728089 8.523266 8.816506 10.754356 13.287975 48 H 7.844765 7.220349 6.403147 8.068165 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480480 7.601259 0.000000 44 H 5.831081 4.164493 9.289952 0.000000 45 H 11.663233 9.220815 2.266861 10.095165 0.000000 46 H 8.473813 7.927401 4.788896 7.359142 4.295808 47 H 13.209489 11.097325 4.713982 11.244209 2.455380 48 H 10.516998 10.071983 6.344097 8.886355 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703302456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3497. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2251 2157. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1476 492. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000179 -0.000001321 -0.000000973 2 9 0.000000159 -0.000001099 -0.000000316 3 9 -0.000000077 0.000000416 -0.000000041 4 8 -0.000000114 0.000000643 0.000000220 5 7 -0.000000092 -0.000000610 0.000001422 6 7 0.000000012 -0.000000054 -0.000000546 7 7 -0.000000127 0.000000152 0.000001588 8 7 -0.000000063 -0.000000531 0.000002277 9 7 -0.000000129 0.000001300 -0.000000049 10 6 0.000000010 -0.000000029 0.000000112 11 6 0.000000100 -0.000000162 -0.000000679 12 6 0.000000052 -0.000000618 0.000000565 13 6 -0.000000040 0.000000116 -0.000000040 14 6 0.000000075 0.000000452 -0.000001257 15 6 0.000000188 -0.000000487 -0.000000759 16 6 0.000000075 -0.000000471 -0.000000080 17 6 -0.000000105 0.000000767 0.000000174 18 6 0.000000044 -0.000000445 -0.000000793 19 6 0.000000085 -0.000000354 -0.000000127 20 6 -0.000000147 0.000000883 0.000000141 21 6 0.000000015 -0.000000842 0.000001623 22 6 0.000000285 -0.000001192 -0.000000769 23 6 -0.000000016 0.000000335 -0.000000088 24 6 0.000000073 -0.000000081 -0.000000541 25 6 -0.000000317 0.000000119 0.000002257 26 6 0.000000191 -0.000000446 -0.000000633 27 6 -0.000000052 0.000000647 -0.000000328 28 6 0.000000080 -0.000000052 -0.000000633 29 6 0.000000019 0.000000983 -0.000000087 30 6 0.000000011 0.000000654 -0.000000316 31 6 -0.000000370 0.000000897 -0.000000025 32 1 0.000000163 -0.000000624 -0.000000930 33 1 0.000000005 -0.000000627 0.000000624 34 1 0.000000121 -0.000001126 0.000000387 35 1 -0.000000034 0.000000883 -0.000001063 36 1 0.000000027 0.000000642 -0.000001259 37 1 0.000000110 0.000000304 -0.000001788 38 1 -0.000000132 0.000000650 0.000000764 39 1 -0.000000182 0.000001202 0.000000279 40 1 0.000000120 -0.000000805 -0.000000289 41 1 -0.000000210 0.000001408 0.000000244 42 1 0.000000046 -0.000001404 0.000001535 43 1 0.000000316 -0.000001574 -0.000000867 44 1 -0.000000280 0.000000465 0.000002637 45 1 0.000000191 -0.000001010 -0.000000822 46 1 -0.000000103 0.000000895 -0.000000197 47 1 0.000000064 -0.000000376 -0.000000607 48 1 -0.000000227 0.000001529 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000034 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 80 DE= 2.27D-12 DEPred=-5.56D-12 R=-4.09D-01 Trust test=-4.09D-01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00283 0.00292 0.00363 0.00514 Eigenvalues --- 0.00569 0.00972 0.01292 0.01423 0.01488 Eigenvalues --- 0.01799 0.01914 0.01969 0.02052 0.02063 Eigenvalues --- 0.02126 0.02131 0.02153 0.02163 0.02174 Eigenvalues --- 0.02184 0.02196 0.02202 0.02225 0.02235 Eigenvalues --- 0.02245 0.02263 0.02269 0.02289 0.02388 Eigenvalues --- 0.02477 0.02513 0.02601 0.02890 0.03889 Eigenvalues --- 0.04842 0.04909 0.05523 0.05607 0.05682 Eigenvalues --- 0.05696 0.05853 0.06197 0.06538 0.06701 Eigenvalues --- 0.06931 0.08208 0.08353 0.09340 0.12372 Eigenvalues --- 0.14494 0.14887 0.15474 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16020 Eigenvalues --- 0.16056 0.16085 0.16211 0.16877 0.17704 Eigenvalues --- 0.17795 0.18783 0.20237 0.22031 0.22244 Eigenvalues --- 0.22734 0.22899 0.23265 0.23974 0.24103 Eigenvalues --- 0.24358 0.24654 0.24846 0.24960 0.25048 Eigenvalues --- 0.25105 0.25801 0.25834 0.26382 0.27153 Eigenvalues --- 0.27374 0.28463 0.29429 0.30543 0.30761 Eigenvalues --- 0.32385 0.33068 0.33659 0.34443 0.34491 Eigenvalues --- 0.34538 0.34556 0.34817 0.34957 0.35204 Eigenvalues --- 0.35395 0.35428 0.35477 0.35502 0.35536 Eigenvalues --- 0.35582 0.35651 0.35729 0.36017 0.36065 Eigenvalues --- 0.36286 0.41288 0.41838 0.42411 0.42845 Eigenvalues --- 0.43162 0.44636 0.44993 0.45611 0.46282 Eigenvalues --- 0.46661 0.47068 0.47526 0.47577 0.47673 Eigenvalues --- 0.48390 0.48782 0.49577 0.50350 0.52515 Eigenvalues --- 0.53214 0.54379 0.55491 0.56697 0.61017 Eigenvalues --- 0.63636 0.67379 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.15033085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13535616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 0.00000 0.00000 0.00001 0.00001 -3.13463 D87 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D88 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04042 0.00000 0.00000 0.00006 0.00006 -3.04036 D90 0.10192 0.00000 0.00000 0.00006 0.00006 0.10198 D91 0.10656 0.00000 0.00000 0.00006 0.00006 0.10663 D92 -3.03429 0.00000 0.00000 0.00006 0.00006 -3.03422 D93 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D102 0.01370 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.474254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730745 2.573140 2 9 0 -3.567916 -1.090225 1.752936 3 9 0 -7.014349 -1.105429 -1.411750 4 8 0 -0.869917 0.259107 -1.274030 5 7 0 -2.106301 2.040718 0.703469 6 7 0 1.543500 -1.027873 0.242237 7 7 0 -1.797451 2.734069 -0.414103 8 7 0 -3.462422 3.760861 0.708575 9 7 0 8.630849 0.988222 -1.660691 10 6 0 -1.555182 -0.221021 -0.146506 11 6 0 -0.890260 -1.574983 0.260696 12 6 0 -1.417047 0.802584 1.005369 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804280 -2.529814 -0.933106 15 6 0 0.472514 -1.397060 0.874962 16 6 0 -3.968321 -0.881651 0.476794 17 6 0 -3.517374 -0.273641 -1.770356 18 6 0 2.644710 -0.978640 1.067319 19 6 0 -5.305813 -1.104430 0.193783 20 6 0 -4.851176 -0.484641 -2.105994 21 6 0 -3.101081 2.664950 1.355251 22 6 0 2.396621 -1.327556 2.372472 23 6 0 -5.725536 -0.896832 -1.112141 24 6 0 3.938124 -0.566813 0.502326 25 6 0 -2.640830 3.753586 -0.366408 26 6 0 5.121919 -0.609037 1.254137 27 6 0 3.997739 -0.117041 -0.824949 28 6 0 6.328523 -0.209982 0.703437 29 6 0 5.199903 0.283700 -1.386330 30 6 0 6.375428 0.240853 -0.624065 31 6 0 7.618758 0.652848 -1.196233 32 1 0 -1.537153 -2.017063 1.025096 33 1 0 -0.355835 1.022709 1.147666 34 1 0 -1.831615 0.413294 1.935263 35 1 0 -0.144042 -2.117029 -1.697057 36 1 0 -1.793262 -2.690980 -1.369752 37 1 0 -0.407325 -3.496461 -0.612072 38 1 0 -1.048422 1.217781 -1.335581 39 1 0 -2.809546 0.040302 -2.529204 40 1 0 -5.992641 -1.428030 0.966605 41 1 0 -5.212719 -0.335091 -3.117051 42 1 0 -3.517937 2.295169 2.281798 43 1 0 3.079460 -1.364556 3.209122 44 1 0 -2.653845 4.514876 -1.134230 45 1 0 5.107773 -0.963906 2.279535 46 1 0 3.082818 -0.086407 -1.406046 47 1 0 7.238785 -0.247514 1.292382 48 1 0 5.236054 0.631786 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083346 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330354 8.716562 3.127293 4.790618 7 N 5.942568 4.738757 6.553859 2.779430 1.350959 8 N 7.164028 4.963351 6.386920 4.786866 2.190430 9 N 9.355743 12.836770 15.786626 9.536544 11.044608 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961051 6.388488 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737220 3.472570 17 C 6.256463 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251340 9.972928 4.400743 5.641012 19 C 6.530437 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134700 4.669568 21 C 5.965353 3.804921 6.098009 4.204675 1.343158 22 C 1.713465 6.001321 10.145739 5.146333 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627492 11.131508 5.191806 6.585951 25 C 7.083210 5.367831 6.620456 4.021355 2.089085 26 C 4.708440 8.717430 12.435528 6.561052 7.718264 27 C 4.974109 8.051814 11.071916 4.902779 6.652164 28 C 6.082935 9.990785 13.539132 7.479838 8.729943 29 C 6.292519 9.413677 12.293018 6.070909 7.799679 30 C 6.769715 10.309801 13.480321 7.274463 8.771635 31 C 8.195133 11.699469 14.739939 8.498158 10.005589 32 H 2.771164 2.347931 6.063742 3.303352 4.110104 33 H 3.289651 3.892083 7.444152 2.590749 2.073110 34 H 3.410938 2.304030 6.353719 3.353833 2.059437 35 H 4.378511 4.967866 6.950241 2.520291 5.186506 36 H 4.785720 3.932301 5.456692 3.092691 5.175442 37 H 3.819359 4.623048 7.071724 3.841415 5.939488 38 H 5.213688 4.605831 6.402764 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320667 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869572 3.426818 6.118109 4.878675 2.132741 43 H 2.448619 6.810532 11.104260 6.191326 6.690762 44 H 8.018333 6.370903 7.118907 4.616656 3.130240 45 H 4.440944 8.692575 12.672469 7.060905 7.972115 46 H 4.900065 7.430954 10.148459 3.970003 5.991800 47 H 6.784565 10.849289 14.532728 8.520222 9.639162 48 H 7.115453 9.891027 12.413433 6.222510 8.099955 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610275 10.646661 12.631236 0.000000 10 C 3.225517 2.977055 4.497122 10.368715 0.000000 11 C 2.494565 4.454915 5.940357 10.045559 1.562417 12 C 3.563394 2.426982 3.608746 10.397237 1.547147 13 C 4.669054 3.428182 4.405819 11.816214 1.535060 14 C 3.024786 5.381841 7.023776 10.095921 2.552082 15 C 1.297555 4.886783 6.489650 8.870035 2.556954 16 C 5.518746 4.310429 4.675743 12.915275 2.578405 17 C 5.498349 3.720736 4.735539 12.214076 2.547520 18 C 1.376899 5.975919 7.738774 6.866181 4.436942 19 C 6.849911 5.235666 5.228208 14.214387 3.868260 20 C 6.833825 4.748455 5.279652 13.569547 3.843523 21 C 6.037207 2.198828 1.322792 12.228880 3.601931 22 C 2.314201 6.469315 7.936556 7.777842 4.815228 23 C 7.395295 5.394492 5.489152 14.490001 4.333708 24 C 2.452437 6.680755 8.575511 5.396151 5.542289 25 C 6.382900 1.324002 1.353016 11.677892 4.126075 26 C 3.742252 7.863654 9.648034 4.833223 6.833450 27 C 2.826975 6.471619 8.546568 4.835884 5.595179 28 C 4.876280 8.714803 10.565521 3.510769 7.929397 29 C 4.212094 7.477466 9.566355 3.513262 6.886443 30 C 5.070274 8.547290 10.533265 2.592311 7.958390 31 C 6.465507 9.675133 11.665358 1.162981 9.275061 32 H 3.328931 4.971147 6.098463 10.937708 2.144467 33 H 2.938053 2.728760 4.164272 9.415335 2.158745 34 H 4.041620 3.302527 3.920523 11.078112 2.193748 35 H 2.791939 5.283264 7.165773 9.308202 2.826725 36 H 4.061824 5.508578 6.980816 11.058176 2.766534 37 H 3.260290 6.386794 7.984137 10.143992 3.501833 38 H 3.774987 1.925953 4.058722 9.687450 1.934130 39 H 5.269809 3.571326 4.975140 11.512406 2.705359 40 H 7.581441 6.068693 5.778683 15.052821 4.731482 41 H 7.577021 5.328201 5.871608 13.982722 4.713250 42 H 6.389096 3.228093 2.150899 12.839171 4.010022 43 H 3.357817 7.328761 8.678643 7.750391 5.835051 44 H 7.087625 2.103157 2.149015 11.834642 4.960986 45 H 4.105938 8.283286 9.911588 5.634558 7.129694 46 H 2.443910 5.723291 7.881196 5.656883 4.807869 47 H 5.843632 9.667238 11.442190 3.490777 8.910946 48 H 4.841600 7.608313 9.757072 3.495431 7.210156 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431499 22 C 3.914640 4.577174 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550329 7.042412 5.329562 3.583102 25 C 5.643705 3.476756 4.235516 6.570783 6.145166 26 C 6.169787 6.694224 8.339660 6.602519 4.730932 27 C 5.215051 5.789273 7.050689 5.375180 4.117688 28 C 7.360033 7.817308 9.441144 7.677029 5.977576 29 C 6.577042 7.055033 8.319611 6.646164 5.503326 30 C 7.541239 7.980806 9.438545 7.701968 6.306682 31 C 8.915675 9.301356 10.737032 9.008115 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177055 3.549555 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615643 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035295 7.286220 6.982976 45 H 6.358108 6.878754 8.610593 6.908365 4.862723 46 H 4.558424 5.182085 6.200678 4.615565 3.706007 47 H 8.301080 8.724019 10.427185 8.651739 6.875908 48 H 7.039290 7.481975 8.566458 6.976547 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820609 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755286 4.310225 6.809756 4.518637 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799711 1.470285 9.264696 9.168527 25 C 4.894757 4.354074 7.237851 5.569225 5.086684 26 C 9.127488 9.159555 2.511587 10.493205 10.524666 27 C 8.107852 7.575965 2.480669 9.411101 8.948715 28 C 10.321216 10.152114 3.780704 11.679793 11.530569 29 C 9.427916 8.743514 3.760705 10.714183 10.106061 30 C 10.462554 9.972273 4.273897 11.786859 11.347207 31 C 11.807374 11.189345 5.703207 13.117343 12.554712 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172085 5.124041 35 H 4.569124 3.844843 4.088380 5.589679 4.998903 36 H 3.378503 2.996093 5.344813 4.159302 3.841982 37 H 4.550115 4.626078 4.298221 5.510571 5.572313 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866589 8.649620 1.083376 3.410834 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797785 7.083149 4.371908 5.362611 43 H 7.574300 8.336877 2.219292 8.914748 9.587476 44 H 5.783230 4.907162 7.943565 6.353987 5.546869 45 H 9.253763 9.553599 2.745244 10.621341 10.892348 46 H 7.341393 6.612890 2.665625 8.600287 7.974759 47 H 11.254623 11.183739 4.657330 12.621733 12.560746 48 H 9.765420 8.823584 4.628496 10.997367 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792444 2.540159 9.803150 0.000000 25 C 2.088318 7.661291 5.630090 7.918535 0.000000 26 C 8.851381 3.032193 11.106276 1.402987 9.050907 27 C 7.930069 3.775239 9.758721 1.402678 7.698222 28 C 9.879653 4.415258 12.209358 2.425239 9.864266 29 C 9.060517 4.958138 10.992455 2.425382 8.634666 30 C 9.979888 5.222073 12.164123 2.803842 9.679804 31 C 11.201499 6.627848 13.434238 4.233171 10.749992 32 H 4.947334 4.214904 4.833761 5.688161 6.037779 33 H 3.205687 3.820982 6.133927 4.623973 3.869279 34 H 2.649135 4.593439 5.115244 6.025264 4.136433 35 H 6.397499 4.862027 5.743177 4.889227 6.516801 36 H 6.149961 5.780855 4.329908 6.392617 6.577044 37 H 7.006402 4.633980 5.940665 5.357952 7.590262 38 H 3.680800 5.665397 5.137792 5.606097 3.147279 39 H 4.697102 7.280222 3.374801 7.422251 4.300539 40 H 5.026395 8.506837 2.162106 9.978845 6.313533 41 H 5.784527 9.435142 2.144341 9.843349 5.558591 42 H 1.081200 6.936451 5.155694 8.182317 3.147903 43 H 7.607420 1.080565 9.819370 2.949652 8.467675 44 H 3.133651 8.481638 6.222729 8.482685 1.081334 45 H 9.022649 2.737011 11.352029 2.164309 9.449688 46 H 7.309948 4.035904 8.850439 2.145745 6.970405 47 H 10.742403 5.077365 13.201400 3.408886 10.787362 48 H 9.372474 5.899546 11.143879 3.409092 8.716683 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137408 8.076996 7.516409 8.392071 33 H 5.716617 4.913638 6.811571 6.150894 7.004301 34 H 7.061213 6.471583 8.276093 7.777661 8.598572 35 H 6.222052 4.681333 7.161935 5.866669 7.015298 36 H 7.683685 6.360634 8.741674 7.599563 8.710866 37 H 6.510952 5.556112 7.609413 6.806622 7.744250 38 H 6.936643 5.244639 7.785591 6.317963 7.521582 39 H 8.811552 7.019143 9.696233 8.094238 9.382618 40 H 11.148402 10.234063 12.384021 11.564574 12.581118 41 H 11.224396 9.493883 12.157798 10.573599 11.867259 42 H 9.172655 8.482689 10.282012 9.669638 10.513939 43 H 2.926502 4.321257 4.262383 5.322706 5.304156 44 H 9.613599 8.111343 10.314274 8.924560 10.002765 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320143 3.263548 0.000000 34 H 9.958574 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242082 4.737529 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479002 4.849972 4.878904 1.774639 38 H 8.686690 4.034336 2.585391 3.458180 3.474122 39 H 10.530980 4.299393 4.528266 4.585514 3.528662 40 H 13.938368 4.494636 6.149186 4.652194 6.463430 41 H 13.012008 5.787589 6.604601 6.125179 5.557262 42 H 11.782185 4.908987 3.592256 2.550534 6.832419 43 H 6.639450 5.148675 4.663677 5.376069 5.918427 44 H 10.974765 6.969642 4.762682 5.188529 7.113230 45 H 4.582564 6.843815 5.922734 7.083100 6.687642 46 H 4.600573 5.566149 4.424468 5.963698 3.823707 47 H 2.673618 8.956552 7.701471 9.117133 8.181563 48 H 2.675608 8.044565 6.640952 8.301165 6.083943 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431615 0.000000 40 H 4.968741 6.161687 6.061821 4.950633 0.000000 41 H 4.505102 6.273833 4.788154 2.502344 4.298725 42 H 6.416385 7.182852 4.510509 5.360222 4.660054 43 H 6.816811 5.595018 6.660496 8.341607 9.345369 44 H 7.260884 8.336727 3.672705 4.689564 7.132966 45 H 7.995272 6.722466 7.465090 9.317529 11.187421 46 H 5.528225 4.943679 4.332784 5.999791 9.475937 47 H 9.728071 8.523239 8.816523 10.754363 13.287979 48 H 7.844806 7.220418 6.403080 8.068146 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601260 0.000000 44 H 5.831089 4.164493 9.289952 0.000000 45 H 11.663238 9.220870 2.266872 10.095225 0.000000 46 H 8.473801 7.927298 4.788889 7.359007 4.295807 47 H 13.209493 11.097353 4.713985 11.244240 2.455381 48 H 10.516988 10.071881 6.344089 8.886215 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708934918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3267 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000299 -0.000001437 -0.000000961 2 9 0.000000163 -0.000001109 -0.000000278 3 9 -0.000000095 0.000000407 -0.000000066 4 8 -0.000000018 0.000000542 0.000000241 5 7 -0.000000129 -0.000000451 0.000001358 6 7 0.000000064 -0.000000083 -0.000000593 7 7 -0.000000133 0.000000170 0.000001572 8 7 -0.000000103 -0.000000629 0.000002281 9 7 -0.000000221 0.000001258 -0.000000016 10 6 -0.000000034 -0.000000036 0.000000074 11 6 0.000000082 -0.000000180 -0.000000751 12 6 0.000000077 -0.000000656 0.000000540 13 6 -0.000000009 0.000000096 -0.000000037 14 6 0.000000026 0.000000431 -0.000001243 15 6 0.000000128 -0.000000367 -0.000000680 16 6 0.000000081 -0.000000445 -0.000000070 17 6 -0.000000130 0.000000789 0.000000131 18 6 0.000000130 -0.000000510 -0.000000595 19 6 0.000000003 -0.000000367 -0.000000213 20 6 -0.000000162 0.000000890 0.000000125 21 6 -0.000000039 -0.000000809 0.000001633 22 6 0.000000193 -0.000001089 -0.000000840 23 6 0.000000063 0.000000334 0.000000041 24 6 0.000000066 -0.000000118 -0.000000488 25 6 -0.000000234 0.000000073 0.000002317 26 6 0.000000155 -0.000000403 -0.000000633 27 6 -0.000000067 0.000000613 -0.000000366 28 6 -0.000000036 -0.000000127 -0.000000429 29 6 -0.000000159 0.000000959 -0.000000191 30 6 -0.000000061 0.000000623 -0.000000277 31 6 0.000000020 0.000001034 -0.000000199 32 1 0.000000204 -0.000000618 -0.000000910 33 1 0.000000055 -0.000000637 0.000000626 34 1 0.000000084 -0.000001126 0.000000412 35 1 -0.000000016 0.000000895 -0.000001084 36 1 0.000000020 0.000000638 -0.000001263 37 1 0.000000115 0.000000289 -0.000001797 38 1 -0.000000200 0.000000739 0.000000780 39 1 -0.000000184 0.000001213 0.000000258 40 1 0.000000150 -0.000000807 -0.000000271 41 1 -0.000000200 0.000001414 0.000000234 42 1 0.000000057 -0.000001371 0.000001521 43 1 0.000000274 -0.000001578 -0.000000916 44 1 -0.000000300 0.000000464 0.000002662 45 1 0.000000213 -0.000000964 -0.000000816 46 1 -0.000000089 0.000000882 -0.000000234 47 1 0.000000110 -0.000000358 -0.000000565 48 1 -0.000000213 0.000001522 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 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 81 DE= 1.18D-11 DEPred=-1.47D-11 R=-8.02D-01 Trust test=-8.02D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00108 0.00219 0.00295 0.00352 0.00532 Eigenvalues --- 0.00603 0.00975 0.01302 0.01423 0.01488 Eigenvalues --- 0.01798 0.01916 0.01983 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02156 0.02164 0.02174 Eigenvalues --- 0.02184 0.02198 0.02202 0.02226 0.02235 Eigenvalues --- 0.02245 0.02264 0.02269 0.02290 0.02399 Eigenvalues --- 0.02478 0.02511 0.02604 0.02890 0.03901 Eigenvalues --- 0.04875 0.04920 0.05526 0.05611 0.05684 Eigenvalues --- 0.05696 0.05850 0.06191 0.06545 0.06714 Eigenvalues --- 0.06940 0.08232 0.08357 0.09349 0.12492 Eigenvalues --- 0.14687 0.15016 0.15448 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16056 0.16090 0.16221 0.16889 0.17720 Eigenvalues --- 0.17801 0.18776 0.20233 0.22032 0.22213 Eigenvalues --- 0.22728 0.22880 0.23310 0.24038 0.24087 Eigenvalues --- 0.24415 0.24659 0.24835 0.24960 0.25045 Eigenvalues --- 0.25113 0.25802 0.25841 0.26427 0.27164 Eigenvalues --- 0.27406 0.28463 0.29424 0.30516 0.30820 Eigenvalues --- 0.32392 0.33054 0.33625 0.34444 0.34496 Eigenvalues --- 0.34536 0.34577 0.34813 0.35026 0.35224 Eigenvalues --- 0.35397 0.35428 0.35478 0.35510 0.35540 Eigenvalues --- 0.35586 0.35651 0.35730 0.36037 0.36066 Eigenvalues --- 0.36263 0.41390 0.41925 0.42457 0.42865 Eigenvalues --- 0.43173 0.44557 0.45021 0.45611 0.46313 Eigenvalues --- 0.46654 0.47110 0.47524 0.47581 0.47744 Eigenvalues --- 0.48398 0.48833 0.49619 0.50350 0.52545 Eigenvalues --- 0.53243 0.54450 0.55665 0.56701 0.61034 Eigenvalues --- 0.63691 0.67406 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.85807693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50835 0.49165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 -0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87331 0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 -0.00000 0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 -0.00000 0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 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0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 -0.00000 0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 -0.00000 0.00000 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 -0.00000 -0.71127 D7 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.133653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730749 2.573136 2 9 0 -3.567916 -1.090231 1.752932 3 9 0 -7.014348 -1.105426 -1.411754 4 8 0 -0.869918 0.259114 -1.274028 5 7 0 -2.106305 2.040717 0.703477 6 7 0 1.543501 -1.027871 0.242234 7 7 0 -1.797457 2.734072 -0.414092 8 7 0 -3.462429 3.760857 0.708590 9 7 0 8.630854 0.988208 -1.660695 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574981 0.260691 12 6 0 -1.417049 0.802583 1.005373 13 6 0 -3.035683 -0.462143 -0.472677 14 6 0 -0.804279 -2.529808 -0.933114 15 6 0 0.472515 -1.397059 0.874958 16 6 0 -3.968320 -0.881653 0.476791 17 6 0 -3.517375 -0.273634 -1.770357 18 6 0 2.644711 -0.978639 1.067317 19 6 0 -5.305812 -1.104432 0.193779 20 6 0 -4.851176 -0.484634 -2.105996 21 6 0 -3.101086 2.664945 1.355263 22 6 0 2.396621 -1.327557 2.372470 23 6 0 -5.725536 -0.896829 -1.112144 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640838 3.753588 -0.366393 26 6 0 5.121914 -0.609003 1.254148 27 6 0 3.997748 -0.117077 -0.824962 28 6 0 6.328519 -0.209952 0.703448 29 6 0 5.199913 0.283660 -1.386343 30 6 0 6.375432 0.240846 -0.624068 31 6 0 7.618762 0.652837 -1.196236 32 1 0 -1.537151 -2.017064 1.025090 33 1 0 -0.355837 1.022709 1.147671 34 1 0 -1.831616 0.413288 1.935265 35 1 0 -0.144041 -2.117020 -1.697064 36 1 0 -1.793261 -2.690973 -1.369761 37 1 0 -0.407323 -3.496456 -0.612084 38 1 0 -1.048425 1.217788 -1.335576 39 1 0 -2.809547 0.040312 -2.529203 40 1 0 -5.992640 -1.428035 0.966600 41 1 0 -5.212719 -0.335081 -3.117051 42 1 0 -3.517940 2.295160 2.281808 43 1 0 3.079459 -1.364562 3.209120 44 1 0 -2.653855 4.514880 -1.134213 45 1 0 5.107763 -0.963840 2.279557 46 1 0 3.082831 -0.086468 -1.406068 47 1 0 7.238776 -0.247457 1.292402 48 1 0 5.236070 0.631718 -2.413284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083345 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127295 4.790622 7 N 5.942568 4.738756 6.553856 2.779430 1.350959 8 N 7.164026 4.963349 6.386917 4.786867 2.190430 9 N 9.355744 12.836773 15.786629 9.536548 11.044622 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027074 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251340 9.972928 4.400744 5.641014 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965351 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146333 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131509 5.191808 6.585956 25 C 7.083209 5.367829 6.620452 4.021356 2.089085 26 C 4.708440 8.717426 12.435527 6.561048 7.718251 27 C 4.974110 8.051822 11.071920 4.902790 6.652192 28 C 6.082935 9.990783 13.539131 7.479835 8.729935 29 C 6.292520 9.413685 12.293022 6.070920 7.799706 30 C 6.769716 10.309804 13.480323 7.274467 8.771646 31 C 8.195134 11.699472 14.739941 8.498162 10.005601 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289651 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059436 35 H 4.378512 4.967866 6.950241 2.520292 5.186507 36 H 4.785720 3.932301 5.456691 3.092692 5.175442 37 H 3.819361 4.623048 7.071724 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426818 6.118109 4.878676 2.132741 43 H 2.448619 6.810532 11.104259 6.191326 6.690763 44 H 8.018333 6.370901 7.118903 4.616657 3.130240 45 H 4.440945 8.692567 12.672467 7.060896 7.972087 46 H 4.900066 7.430967 10.148465 3.970023 5.991847 47 H 6.784564 10.849283 14.532726 8.520216 9.639144 48 H 7.115454 9.891038 12.413439 6.222525 8.099996 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646677 12.631254 0.000000 10 C 3.225519 2.977055 4.497122 10.368720 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397246 1.547147 13 C 4.669055 3.428180 4.405818 11.816218 1.535060 14 C 3.024786 5.381841 7.023776 10.095917 2.552081 15 C 1.297555 4.886785 6.489650 8.870035 2.556955 16 C 5.518747 4.310427 4.675741 12.915279 2.578405 17 C 5.498350 3.720734 4.735538 12.214079 2.547520 18 C 1.376899 5.975923 7.738777 6.866181 4.436943 19 C 6.849912 5.235664 5.228206 14.214390 3.868260 20 C 6.833827 4.748452 5.279650 13.569550 3.843523 21 C 6.037210 2.198828 1.322792 12.228895 3.601931 22 C 2.314201 6.469315 7.936556 7.777843 4.815227 23 C 7.395296 5.394489 5.489150 14.490004 4.333707 24 C 2.452437 6.680761 8.575517 5.396151 5.542291 25 C 6.382904 1.324002 1.353016 11.677910 4.126075 26 C 3.742253 7.863643 9.648018 4.833224 6.833446 27 C 2.826974 6.471651 8.546601 4.835885 5.595189 28 C 4.876281 8.714796 10.565511 3.510769 7.929395 29 C 4.212093 7.477498 9.566390 3.513262 6.886452 30 C 5.070274 8.547303 10.533279 2.592311 7.958394 31 C 6.465507 9.675147 11.665374 1.162981 9.275065 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938056 2.728761 4.164272 9.415345 2.158745 34 H 4.041622 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283265 7.165773 9.308198 2.826725 36 H 4.061824 5.508578 6.980815 11.058173 2.766534 37 H 3.260289 6.386795 7.984137 10.143986 3.501833 38 H 3.774990 1.925953 4.058723 9.687458 1.934130 39 H 5.269811 3.571324 4.975140 11.512410 2.705360 40 H 7.581442 6.068690 5.778680 15.052824 4.731482 41 H 7.577022 5.328198 5.871606 13.982725 4.713250 42 H 6.389099 3.228093 2.150899 12.839184 4.010022 43 H 3.357817 7.328764 8.678644 7.750393 5.835051 44 H 7.087629 2.103157 2.149015 11.834663 4.960986 45 H 4.105941 8.283258 9.911554 5.634558 7.129685 46 H 2.443907 5.723345 7.881251 5.656883 4.807887 47 H 5.843634 9.667220 11.442168 3.490778 8.910941 48 H 4.841598 7.608361 9.757125 3.495431 7.210170 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441059 4.406571 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550333 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694214 8.339657 6.602527 4.730933 27 C 5.215049 5.789294 7.050697 5.375167 4.117687 28 C 7.360034 7.817302 9.441142 7.677036 5.977577 29 C 6.577041 7.055053 8.319619 6.646152 5.503325 30 C 7.541239 7.980813 9.438548 7.701965 6.306682 31 C 8.915675 9.301365 10.737035 9.008112 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456336 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878733 8.610587 6.908383 4.862726 46 H 4.558421 5.182121 6.200691 4.615541 3.706006 47 H 8.301082 8.724005 10.427181 8.651750 6.875909 48 H 7.039287 7.482005 8.566468 6.976529 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310225 6.809758 4.518635 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264698 9.168529 25 C 4.894755 4.354072 7.237854 5.569222 5.086682 26 C 9.127485 9.159553 2.511587 10.493203 10.524665 27 C 8.107859 7.575972 2.480669 9.411107 8.948721 28 C 10.321214 10.152113 3.780704 11.679791 11.530569 29 C 9.427923 8.743520 3.760706 10.714189 10.106066 30 C 10.462557 9.972276 4.273898 11.786862 11.347209 31 C 11.807378 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767421 4.172084 5.124041 35 H 4.569124 3.844843 4.088381 5.589678 4.998903 36 H 3.378502 2.996093 5.344813 4.159301 3.841982 37 H 4.550115 4.626078 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797786 7.083150 4.371908 5.362611 43 H 7.574300 8.336877 2.219292 8.914747 9.587477 44 H 5.783228 4.907159 7.943569 6.353984 5.546866 45 H 9.253757 9.553596 2.745245 10.621337 10.892345 46 H 7.341405 6.612901 2.665625 8.600297 7.974767 47 H 11.254618 11.183736 4.657330 12.621730 12.560744 48 H 9.765430 8.823593 4.628496 10.997375 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065774 8.848586 0.000000 24 C 7.792449 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630087 7.918542 0.000000 26 C 8.851366 3.032192 11.106275 1.402987 9.050894 27 C 7.930099 3.775240 9.758726 1.402679 7.698257 28 C 9.879643 4.415258 12.209358 2.425239 9.864258 29 C 9.060547 4.958139 10.992460 2.425382 8.634702 30 C 9.979899 5.222074 12.164125 2.803843 9.679818 31 C 11.201512 6.627849 13.434241 4.233171 10.750009 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205686 3.820982 6.133926 4.623977 3.869279 34 H 2.649134 4.593438 5.115244 6.025267 4.136432 35 H 6.397499 4.862028 5.743177 4.889227 6.516802 36 H 6.149960 5.780856 4.329908 6.392617 6.577043 37 H 7.006402 4.633981 5.940665 5.357951 7.590263 38 H 3.680800 5.665397 5.137791 5.606101 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300538 40 H 5.026393 8.506836 2.162106 9.978846 6.313530 41 H 5.784526 9.435142 2.144341 9.843350 5.558588 42 H 1.081200 6.936449 5.155695 8.182321 3.147902 43 H 7.607420 1.080565 9.819370 2.949652 8.467677 44 H 3.133651 8.481639 6.222725 8.482692 1.081334 45 H 9.022616 2.737009 11.352026 2.164310 9.449656 46 H 7.309997 4.035906 8.850447 2.145746 6.970462 47 H 10.742382 5.077364 13.201397 3.408886 10.787341 48 H 9.372519 5.899548 11.143887 3.409092 8.716737 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716605 4.913664 6.811564 6.150917 7.004309 34 H 7.061203 6.471602 8.276087 7.777679 8.598579 35 H 6.222062 4.681319 7.161941 5.866657 7.015296 36 H 7.683693 6.360623 8.741680 7.599552 8.710864 37 H 6.510966 5.556093 7.609422 6.806604 7.744245 38 H 6.936636 5.244659 7.785587 6.317982 7.521590 39 H 8.811551 7.019150 9.696232 8.094244 9.382621 40 H 11.148400 10.234069 12.384020 11.564579 12.581120 41 H 11.224396 9.493888 12.157798 10.573604 11.867262 42 H 9.172640 8.482716 10.282002 9.669666 10.513949 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613586 8.111380 10.314266 8.924599 10.002781 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611847 1.780343 0.000000 35 H 8.257364 3.059554 4.242083 4.737530 0.000000 36 H 9.989863 2.501010 4.711165 4.534436 1.776647 37 H 9.054055 2.479001 4.849973 4.878904 1.774639 38 H 8.686698 4.034336 2.585391 3.458180 3.474123 39 H 10.530984 4.299393 4.528266 4.585514 3.528662 40 H 13.938370 4.494637 6.149185 4.652193 6.463429 41 H 13.012011 5.787590 6.604601 6.125179 5.557263 42 H 11.782197 4.908987 3.592255 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376069 5.918428 44 H 10.974784 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922708 7.083079 6.687660 46 H 4.600573 5.566145 4.424511 5.963729 3.823679 47 H 2.673619 8.956554 7.701455 9.117120 8.181574 48 H 2.675608 8.044562 6.640986 8.301191 6.083923 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685590 2.431614 0.000000 40 H 4.968741 6.161686 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360223 4.660054 43 H 6.816811 5.595018 6.660497 8.341607 9.345369 44 H 7.260883 8.336728 3.672706 4.689562 7.132962 45 H 7.995289 6.722493 7.465075 9.317526 11.187417 46 H 5.528204 4.943643 4.332820 5.999802 9.475945 47 H 9.728081 8.523256 8.816513 10.754360 13.287975 48 H 7.844788 7.220389 6.403109 8.068156 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601260 0.000000 44 H 5.831085 4.164493 9.289955 0.000000 45 H 11.663236 9.220838 2.266866 10.095193 0.000000 46 H 8.473808 7.927343 4.788893 7.359068 4.295808 47 H 13.209492 11.097331 4.713984 11.244219 2.455380 48 H 10.516994 10.071922 6.344093 8.886275 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706473688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1645 826. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000179 -0.000001352 -0.000000894 2 9 0.000000168 -0.000001111 -0.000000281 3 9 -0.000000069 0.000000414 -0.000000052 4 8 -0.000000116 0.000000674 0.000000276 5 7 0.000000042 -0.000000426 0.000001125 6 7 -0.000000019 -0.000000108 -0.000000460 7 7 -0.000000255 0.000000118 0.000001799 8 7 -0.000000205 -0.000000393 0.000002276 9 7 -0.000000192 0.000001277 -0.000000023 10 6 -0.000000004 0.000000016 0.000000035 11 6 0.000000125 -0.000000199 -0.000000667 12 6 0.000000034 -0.000000574 0.000000595 13 6 -0.000000028 0.000000087 0.000000010 14 6 0.000000048 0.000000464 -0.000001237 15 6 0.000000212 -0.000000421 -0.000000870 16 6 0.000000127 -0.000000430 -0.000000163 17 6 -0.000000104 0.000000771 0.000000167 18 6 0.000000143 -0.000000411 -0.000000795 19 6 0.000000033 -0.000000367 -0.000000167 20 6 -0.000000105 0.000000897 0.000000121 21 6 0.000000031 -0.000001009 0.000001716 22 6 0.000000266 -0.000001159 -0.000000866 23 6 -0.000000037 0.000000318 -0.000000015 24 6 0.000000012 -0.000000093 -0.000000555 25 6 -0.000000103 -0.000000044 0.000002169 26 6 0.000000035 -0.000000458 -0.000000652 27 6 -0.000000071 0.000000605 -0.000000232 28 6 0.000000068 -0.000000131 -0.000000416 29 6 -0.000000268 0.000000973 -0.000000205 30 6 -0.000000134 0.000000603 -0.000000252 31 6 0.000000100 0.000001053 -0.000000236 32 1 0.000000169 -0.000000623 -0.000000930 33 1 -0.000000011 -0.000000650 0.000000619 34 1 0.000000118 -0.000001119 0.000000400 35 1 -0.000000033 0.000000879 -0.000001067 36 1 0.000000030 0.000000633 -0.000001263 37 1 0.000000116 0.000000299 -0.000001798 38 1 -0.000000148 0.000000610 0.000000761 39 1 -0.000000200 0.000001205 0.000000278 40 1 0.000000128 -0.000000805 -0.000000279 41 1 -0.000000208 0.000001409 0.000000243 42 1 0.000000018 -0.000001400 0.000001579 43 1 0.000000315 -0.000001583 -0.000000853 44 1 -0.000000311 0.000000492 0.000002653 45 1 0.000000218 -0.000001007 -0.000000813 46 1 -0.000000065 0.000000904 -0.000000197 47 1 0.000000140 -0.000000375 -0.000000586 48 1 -0.000000187 0.000001551 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000723 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 0.000000035 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 82 DE= -1.86D-11 DEPred=-1.13D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00113 0.00283 0.00294 0.00367 0.00517 Eigenvalues --- 0.00571 0.00972 0.01292 0.01427 0.01487 Eigenvalues --- 0.01798 0.01913 0.01971 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02153 0.02163 0.02174 Eigenvalues --- 0.02184 0.02196 0.02202 0.02224 0.02235 Eigenvalues --- 0.02245 0.02263 0.02269 0.02290 0.02395 Eigenvalues --- 0.02476 0.02514 0.02603 0.02890 0.03888 Eigenvalues --- 0.04845 0.04907 0.05524 0.05607 0.05681 Eigenvalues --- 0.05697 0.05858 0.06209 0.06537 0.06694 Eigenvalues --- 0.06935 0.08205 0.08353 0.09346 0.12386 Eigenvalues --- 0.14547 0.14896 0.15438 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16021 Eigenvalues --- 0.16056 0.16088 0.16212 0.16884 0.17680 Eigenvalues --- 0.17810 0.18781 0.20347 0.22030 0.22211 Eigenvalues --- 0.22727 0.22849 0.23266 0.23976 0.24095 Eigenvalues --- 0.24330 0.24659 0.24842 0.24959 0.25052 Eigenvalues --- 0.25116 0.25809 0.25835 0.26356 0.27158 Eigenvalues --- 0.27408 0.28452 0.29442 0.30519 0.30791 Eigenvalues --- 0.32384 0.33090 0.33642 0.34444 0.34496 Eigenvalues --- 0.34534 0.34555 0.34817 0.34966 0.35207 Eigenvalues --- 0.35396 0.35428 0.35481 0.35502 0.35540 Eigenvalues --- 0.35580 0.35654 0.35716 0.36029 0.36078 Eigenvalues --- 0.36291 0.41378 0.41914 0.42417 0.42839 Eigenvalues --- 0.43113 0.44522 0.44956 0.45600 0.46309 Eigenvalues --- 0.46652 0.47068 0.47512 0.47577 0.47687 Eigenvalues --- 0.48377 0.48815 0.49643 0.50355 0.52389 Eigenvalues --- 0.53199 0.54395 0.55524 0.56689 0.61017 Eigenvalues --- 0.63627 0.67377 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.71133785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12969362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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D102 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12862 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.205618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730730 2.573148 2 9 0 -3.567920 -1.090219 1.752936 3 9 0 -7.014343 -1.105440 -1.411759 4 8 0 -0.869915 0.259110 -1.274025 5 7 0 -2.106307 2.040721 0.703468 6 7 0 1.543501 -1.027870 0.242241 7 7 0 -1.797455 2.734072 -0.414103 8 7 0 -3.462436 3.760858 0.708564 9 7 0 8.630851 0.988213 -1.660698 10 6 0 -1.555182 -0.221018 -0.146502 11 6 0 -0.890259 -1.574978 0.260703 12 6 0 -1.417051 0.802590 1.005372 13 6 0 -3.035682 -0.462145 -0.472675 14 6 0 -0.804278 -2.529812 -0.933096 15 6 0 0.472515 -1.397052 0.874968 16 6 0 -3.968321 -0.881650 0.476793 17 6 0 -3.517370 -0.273645 -1.770357 18 6 0 2.644712 -0.978636 1.067322 19 6 0 -5.305812 -1.104433 0.193779 20 6 0 -4.851170 -0.484649 -2.105999 21 6 0 -3.101094 2.664949 1.355244 22 6 0 2.396623 -1.327544 2.372477 23 6 0 -5.725532 -0.896839 -1.112147 24 6 0 3.938126 -0.566814 0.502326 25 6 0 -2.640839 3.753585 -0.366414 26 6 0 5.121927 -0.609070 1.254125 27 6 0 3.997735 -0.117013 -0.824940 28 6 0 6.328532 -0.210017 0.703424 29 6 0 5.199899 0.283726 -1.386322 30 6 0 6.375430 0.240847 -0.624069 31 6 0 7.618760 0.652840 -1.196238 32 1 0 -1.537152 -2.017056 1.025104 33 1 0 -0.355839 1.022716 1.147670 34 1 0 -1.831619 0.413300 1.935266 35 1 0 -0.144042 -2.117028 -1.697049 36 1 0 -1.793261 -2.690982 -1.369740 37 1 0 -0.407321 -3.496458 -0.612060 38 1 0 -1.048422 1.217783 -1.335579 39 1 0 -2.809540 0.040297 -2.529204 40 1 0 -5.992641 -1.428032 0.966600 41 1 0 -5.212710 -0.335103 -3.117056 42 1 0 -3.517952 2.295167 2.281789 43 1 0 3.079463 -1.364539 3.209127 44 1 0 -2.653853 4.514874 -1.134238 45 1 0 5.107786 -0.963965 2.279514 46 1 0 3.082808 -0.086355 -1.406028 47 1 0 7.238798 -0.247575 1.292359 48 1 0 5.236045 0.631835 -2.413246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435145 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622013 4.273454 6.295631 0.000000 5 N 5.083346 3.611162 6.201721 2.934839 0.000000 6 N 2.562674 5.330357 8.716560 3.127292 4.790624 7 N 5.942566 4.738756 6.553861 2.779430 1.350959 8 N 7.164028 4.963344 6.386914 4.786864 2.190430 9 N 9.355743 12.836775 15.786623 9.536544 11.044619 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365689 2.391586 3.840324 12 C 3.680108 2.961050 6.388489 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113989 6.389277 2.810450 5.026271 15 C 1.751724 4.146093 7.833723 3.027072 4.300933 16 C 5.226470 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251345 9.972927 4.400741 5.641018 19 C 6.530440 2.334832 2.344533 4.867327 4.515375 20 C 7.399081 4.111548 2.355137 4.134700 4.669569 21 C 5.965354 3.804915 6.098005 4.204674 1.343158 22 C 1.713465 6.001327 10.145741 5.146331 5.865763 23 C 7.491589 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627497 11.131506 5.191804 6.585960 25 C 7.083209 5.367827 6.620454 4.021354 2.089085 26 C 4.708440 8.717440 12.435529 6.561056 7.718289 27 C 4.974108 8.051813 11.071911 4.902771 6.652155 28 C 6.082934 9.990795 13.539132 7.479841 8.729967 29 C 6.292518 9.413677 12.293012 6.070903 7.799672 30 C 6.769715 10.309806 13.480318 7.274462 8.771645 31 C 8.195133 11.699474 14.739936 8.498157 10.005599 32 H 2.771165 2.347932 6.063743 3.303352 4.110103 33 H 3.289650 3.892083 7.444152 2.590748 2.073110 34 H 3.410939 2.304030 6.353722 3.353833 2.059437 35 H 4.378513 4.967864 6.950233 2.520292 5.186506 36 H 4.785721 3.932298 5.456685 3.092696 5.175443 37 H 3.819360 4.623048 7.071720 3.841416 5.939488 38 H 5.213686 4.605830 6.402764 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866058 40 H 6.931589 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467238 42 H 5.869574 3.426810 6.118103 4.878673 2.132741 43 H 2.448619 6.810538 11.104262 6.191322 6.690764 44 H 8.018332 6.370900 7.118906 4.616655 3.130240 45 H 4.440944 8.692589 12.672472 7.060911 7.972151 46 H 4.900064 7.430948 10.148450 3.969987 5.991773 47 H 6.784565 10.849301 14.532730 8.520228 9.639195 48 H 7.115453 9.891023 12.413425 6.222499 8.099938 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943254 2.255402 0.000000 9 N 7.610276 10.646670 12.631253 0.000000 10 C 3.225518 2.977055 4.497120 10.368717 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397245 1.547147 13 C 4.669053 3.428182 4.405813 11.816214 1.535060 14 C 3.024783 5.381842 7.023773 10.095919 2.552082 15 C 1.297555 4.886784 6.489651 8.870036 2.556954 16 C 5.518747 4.310429 4.675737 12.915277 2.578404 17 C 5.498347 3.720738 4.735534 12.214073 2.547520 18 C 1.376899 5.975924 7.738783 6.866181 4.436943 19 C 6.849911 5.235667 5.228202 14.214387 3.868260 20 C 6.833823 4.748458 5.279647 13.569543 3.843523 21 C 6.037214 2.198828 1.322792 12.228895 3.601928 22 C 2.314201 6.469315 7.936562 7.777842 4.815228 23 C 7.395294 5.394494 5.489147 14.489998 4.333708 24 C 2.452437 6.680761 8.575523 5.396151 5.542291 25 C 6.382905 1.324001 1.353017 11.677904 4.126073 26 C 3.742251 7.863678 9.648067 4.833224 6.833457 27 C 2.826977 6.471606 8.546559 4.835885 5.595175 28 C 4.876279 8.714825 10.565554 3.510769 7.929404 29 C 4.212096 7.477457 9.566349 3.513263 6.886439 30 C 5.070274 8.547298 10.533280 2.592311 7.958392 31 C 6.465507 9.675141 11.665374 1.162981 9.275063 32 H 3.328931 4.971146 6.098459 10.937708 2.144467 33 H 2.938060 2.728759 4.164274 9.415345 2.158744 34 H 4.041626 3.302527 3.920523 11.078121 2.193748 35 H 2.791937 5.283265 7.165770 9.308200 2.826724 36 H 4.061822 5.508581 6.980812 11.058175 2.766535 37 H 3.260285 6.386795 7.984134 10.143987 3.501833 38 H 3.774988 1.925953 4.058720 9.687453 1.934130 39 H 5.269806 3.571329 4.975137 11.512402 2.705359 40 H 7.581442 6.068693 5.778676 15.052822 4.731482 41 H 7.577017 5.328204 5.871603 13.982715 4.713250 42 H 6.389103 3.228093 2.150899 12.839188 4.010018 43 H 3.357817 7.328760 8.678649 7.750390 5.835051 44 H 7.087629 2.103157 2.149015 11.834655 4.960985 45 H 4.105935 8.283321 9.911637 5.634559 7.129704 46 H 2.443913 5.723259 7.881166 5.656883 4.807858 47 H 5.843631 9.667269 11.442236 3.490778 8.910955 48 H 4.841602 7.608291 9.757052 3.495431 7.210150 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902738 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836064 4.488341 17 C 3.566565 3.643391 1.396974 3.626591 4.917212 18 C 3.674545 4.435597 5.908065 4.278242 2.220476 19 C 4.441058 4.406573 2.451568 4.854416 5.825693 20 C 4.741193 4.809448 2.442182 4.683559 6.169300 21 C 4.905384 2.535113 3.622745 6.123513 5.431501 22 C 3.914640 4.577177 6.193040 4.755841 2.439171 23 C 5.071928 5.092637 2.798782 5.188198 6.527988 24 C 4.938429 5.550337 7.042413 5.329559 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145167 26 C 6.169785 6.694243 8.339665 6.602507 4.730931 27 C 5.215052 5.789266 7.050684 5.375186 4.117688 28 C 7.360031 7.817326 9.441148 7.677019 5.977575 29 C 6.577043 7.055029 8.319607 6.646169 5.503327 30 C 7.541239 7.980813 9.438545 7.701965 6.306681 31 C 8.915675 9.301364 10.737032 9.008113 7.717562 32 H 1.094629 2.822271 2.628057 2.152805 2.108485 33 H 2.796485 1.093103 3.465816 4.141394 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777046 3.746616 39 H 3.751844 3.874706 2.129061 3.629614 4.942292 40 H 5.153076 5.090502 3.427544 5.633993 6.465880 41 H 5.624067 5.718023 3.427586 5.387087 7.027502 42 H 5.095840 2.875903 3.927139 6.401557 5.615644 43 H 4.949361 5.456337 7.194788 5.796492 3.499361 44 H 6.491719 4.459671 5.035293 7.286219 6.982977 45 H 6.358104 6.878783 8.610600 6.908346 4.862721 46 H 4.558427 5.182066 6.200668 4.615582 3.706009 47 H 8.301077 8.724043 10.427191 8.651725 6.875907 48 H 7.039292 7.481964 8.566450 6.976559 6.133511 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820608 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154890 2.424832 0.000000 21 C 3.755280 4.310221 6.809765 4.518631 4.996292 22 C 6.656197 7.297197 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799709 1.470285 9.264698 9.168524 25 C 4.894754 4.354073 7.237857 5.569223 5.086683 26 C 9.127494 9.159555 2.511587 10.493210 10.524665 27 C 8.107849 7.575958 2.480668 9.411097 8.948708 28 C 10.321222 10.152114 3.780704 11.679797 11.530568 29 C 9.427913 8.743507 3.760705 10.714180 10.106054 30 C 10.462556 9.972270 4.273897 11.786860 11.347203 31 C 11.807376 11.189342 5.703207 13.117344 12.554708 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607655 5.471462 5.750349 34 H 2.893015 4.128595 4.767426 4.172087 5.124043 35 H 4.569120 3.844837 4.088378 5.589673 4.998896 36 H 3.378499 2.996091 5.344811 4.159296 3.841978 37 H 4.550114 4.626075 4.298216 5.510568 5.572310 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612268 3.867352 2.150098 40 H 2.153211 3.866589 8.649623 1.083376 3.410834 41 H 3.842261 2.166000 8.925371 3.400319 1.084118 42 H 3.681442 4.797780 7.083160 4.371900 5.362605 43 H 7.574304 8.336876 2.219292 8.914752 9.587476 44 H 5.783227 4.907161 7.943570 6.353985 5.546868 45 H 9.253772 9.553602 2.745243 10.621348 10.892350 46 H 7.341385 6.612879 2.665624 8.600280 7.974748 47 H 11.254631 11.183741 4.657329 12.621740 12.560747 48 H 9.765414 8.823575 4.628496 10.997361 10.153465 21 22 23 24 25 21 C 0.000000 22 C 6.870201 0.000000 23 C 5.065771 8.848588 0.000000 24 C 7.792457 2.540159 9.803149 0.000000 25 C 2.088318 7.661294 5.630089 7.918544 0.000000 26 C 8.851412 3.032193 11.106278 1.402987 9.050936 27 C 7.930062 3.775237 9.758715 1.402678 7.698210 28 C 9.879683 4.415258 12.209360 2.425239 9.864295 29 C 9.060513 4.958136 10.992449 2.425382 8.634657 30 C 9.979902 5.222072 12.164121 2.803842 9.679815 31 C 11.201514 6.627847 13.434236 4.233171 10.750005 32 H 4.947331 4.214905 4.833762 5.688161 6.037777 33 H 3.205688 3.820985 6.133927 4.623982 3.869279 34 H 2.649135 4.593444 5.115246 6.025272 4.136432 35 H 6.397496 4.862027 5.743170 4.889224 6.516801 36 H 6.149957 5.780854 4.329903 6.392614 6.577043 37 H 7.006399 4.633978 5.940662 5.357946 7.590261 38 H 3.680798 5.665395 5.137792 5.606099 3.147279 39 H 4.697099 7.280220 3.374801 7.422247 4.300538 40 H 5.026389 8.506841 2.162105 9.978847 6.313530 41 H 5.784524 9.435140 2.144341 9.843344 5.558590 42 H 1.081201 6.936459 5.155688 8.182330 3.147903 43 H 7.607426 1.080566 9.819372 2.949651 8.467676 44 H 3.133651 8.481640 6.222728 8.482693 1.081334 45 H 9.022694 2.737012 11.352033 2.164309 9.449731 46 H 7.309921 4.035901 8.850430 2.145745 6.970372 47 H 10.742445 5.077366 13.201403 3.408886 10.787402 48 H 9.372457 5.899544 11.143872 3.409092 8.716659 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810155 6.137409 8.076995 7.516411 8.392071 33 H 5.716641 4.913631 6.811593 6.150890 7.004310 34 H 7.061232 6.471579 8.276111 7.777659 8.598581 35 H 6.222041 4.681341 7.161925 5.866675 7.015296 36 H 7.683674 6.360641 8.741665 7.599569 8.710864 37 H 6.510932 5.556121 7.609396 6.806628 7.744244 38 H 6.936654 5.244629 7.785602 6.317955 7.521585 39 H 8.811551 7.019135 9.696231 8.094230 9.382614 40 H 11.148408 10.234061 12.384027 11.564572 12.581120 41 H 11.224394 9.493875 12.157795 10.573591 11.867253 42 H 9.172688 8.482684 10.282044 9.669636 10.513955 43 H 2.926504 4.321254 4.262384 5.322704 5.304154 44 H 9.613628 8.111329 10.314303 8.924549 10.002776 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320153 3.263547 0.000000 34 H 9.958582 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686692 4.034336 2.585391 3.458181 3.474123 39 H 10.530976 4.299393 4.528266 4.585515 3.528656 40 H 13.938369 4.494637 6.149186 4.652196 6.463424 41 H 13.012002 5.787590 6.604601 6.125181 5.557254 42 H 11.782201 4.908981 3.592258 2.550533 6.832415 43 H 6.639449 5.148676 4.663678 5.376073 5.918428 44 H 10.974777 6.969641 4.762681 5.188528 7.113230 45 H 4.582565 6.843811 5.922768 7.083129 6.687624 46 H 4.600574 5.566152 4.424444 5.963682 3.823727 47 H 2.673619 8.956550 7.701499 9.117157 8.181549 48 H 2.675608 8.044568 6.640939 8.301156 6.083956 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979246 4.812334 0.000000 39 H 3.136410 4.685588 2.431615 0.000000 40 H 4.968735 6.161684 6.061820 4.950633 0.000000 41 H 4.505099 6.273829 4.788153 2.502343 4.298725 42 H 6.416378 7.182848 4.510508 5.360218 4.660045 43 H 6.816811 5.595016 6.660493 8.341604 9.345375 44 H 7.260884 8.336727 3.672704 4.689564 7.132963 45 H 7.995255 6.722435 7.465107 9.317530 11.187430 46 H 5.528241 4.943702 4.332760 5.999778 9.475930 47 H 9.728057 8.523215 8.816539 10.754363 13.287987 48 H 7.844817 7.220433 6.403064 8.068135 11.905873 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601269 0.000000 44 H 5.831089 4.164493 9.289953 0.000000 45 H 11.663237 9.220917 2.266878 10.095268 0.000000 46 H 8.473790 7.927275 4.788885 7.358972 4.295807 47 H 13.209492 11.097395 4.713987 11.244281 2.455382 48 H 10.516977 10.071866 6.344086 8.886189 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483287 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708747766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2850 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000268 -0.000001406 -0.000001074 2 9 0.000000140 -0.000001106 -0.000000287 3 9 -0.000000138 0.000000399 -0.000000065 4 8 0.000000010 0.000000467 0.000000161 5 7 -0.000000292 -0.000000511 0.000001548 6 7 0.000000149 0.000000007 -0.000000613 7 7 -0.000000029 0.000000194 0.000001441 8 7 0.000000054 -0.000000722 0.000002273 9 7 -0.000000287 0.000001243 0.000000013 10 6 0.000000011 -0.000000130 0.000000189 11 6 0.000000011 -0.000000068 -0.000000783 12 6 0.000000111 -0.000000688 0.000000479 13 6 -0.000000047 0.000000134 -0.000000219 14 6 0.000000038 0.000000362 -0.000001291 15 6 0.000000138 -0.000000476 -0.000000536 16 6 0.000000013 -0.000000493 0.000000085 17 6 -0.000000112 0.000000796 0.000000151 18 6 0.000000009 -0.000000567 -0.000000562 19 6 -0.000000000 -0.000000357 -0.000000215 20 6 -0.000000272 0.000000862 0.000000162 21 6 0.000000005 -0.000000796 0.000001597 22 6 0.000000240 -0.000001120 -0.000000770 23 6 0.000000199 0.000000381 -0.000000016 24 6 0.000000148 -0.000000116 -0.000000446 25 6 -0.000000437 0.000000202 0.000002376 26 6 0.000000267 -0.000000374 -0.000000676 27 6 -0.000000071 0.000000651 -0.000000445 28 6 -0.000000150 -0.000000143 -0.000000425 29 6 -0.000000036 0.000000948 -0.000000125 30 6 -0.000000055 0.000000637 -0.000000315 31 6 -0.000000007 0.000001024 -0.000000194 32 1 0.000000232 -0.000000616 -0.000000891 33 1 0.000000088 -0.000000607 0.000000649 34 1 0.000000059 -0.000001160 0.000000417 35 1 -0.000000009 0.000000918 -0.000001083 36 1 0.000000016 0.000000650 -0.000001257 37 1 0.000000104 0.000000296 -0.000001789 38 1 -0.000000199 0.000000803 0.000000802 39 1 -0.000000152 0.000001213 0.000000264 40 1 0.000000162 -0.000000811 -0.000000265 41 1 -0.000000199 0.000001417 0.000000233 42 1 0.000000058 -0.000001321 0.000001471 43 1 0.000000271 -0.000001560 -0.000000948 44 1 -0.000000288 0.000000458 0.000002654 45 1 0.000000206 -0.000000958 -0.000000806 46 1 -0.000000104 0.000000876 -0.000000260 47 1 0.000000104 -0.000000349 -0.000000564 48 1 -0.000000229 0.000001520 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000726 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 0.000000054 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 83 DE= -1.23D-11 DEPred=-1.21D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00107 0.00229 0.00294 0.00350 0.00527 Eigenvalues --- 0.00602 0.00975 0.01293 0.01428 0.01488 Eigenvalues --- 0.01799 0.01918 0.01982 0.02054 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02164 0.02174 Eigenvalues --- 0.02185 0.02197 0.02202 0.02227 0.02236 Eigenvalues --- 0.02245 0.02264 0.02269 0.02292 0.02409 Eigenvalues --- 0.02475 0.02512 0.02603 0.02891 0.03901 Eigenvalues --- 0.04863 0.04920 0.05523 0.05610 0.05683 Eigenvalues --- 0.05693 0.05849 0.06191 0.06544 0.06713 Eigenvalues --- 0.06934 0.08239 0.08358 0.09349 0.12467 Eigenvalues --- 0.14672 0.14979 0.15399 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16020 Eigenvalues --- 0.16056 0.16082 0.16218 0.16896 0.17676 Eigenvalues --- 0.17803 0.18773 0.20199 0.22028 0.22168 Eigenvalues --- 0.22717 0.22843 0.23308 0.24034 0.24093 Eigenvalues --- 0.24416 0.24663 0.24821 0.24960 0.25040 Eigenvalues --- 0.25118 0.25799 0.25843 0.26417 0.27148 Eigenvalues --- 0.27405 0.28446 0.29436 0.30466 0.30837 Eigenvalues --- 0.32425 0.33055 0.33605 0.34444 0.34495 Eigenvalues --- 0.34531 0.34579 0.34813 0.35013 0.35219 Eigenvalues --- 0.35398 0.35429 0.35480 0.35514 0.35541 Eigenvalues --- 0.35589 0.35658 0.35716 0.36031 0.36066 Eigenvalues --- 0.36253 0.41377 0.41862 0.42475 0.42871 Eigenvalues --- 0.43105 0.44475 0.44983 0.45623 0.46328 Eigenvalues --- 0.46658 0.47082 0.47527 0.47578 0.47730 Eigenvalues --- 0.48395 0.48861 0.49636 0.50359 0.52640 Eigenvalues --- 0.53243 0.54472 0.55659 0.56708 0.61033 Eigenvalues --- 0.63574 0.67331 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.79605831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41325 0.58675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 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1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 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2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 -0.00000 0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 -0.00000 -0.00000 -0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 -0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 -0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 -0.00000 0.00000 3.13255 D5 -2.79056 0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 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0.00000 0.00000 3.14140 D26 0.00789 0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 0.00000 -0.00000 -0.00000 -0.00000 3.13872 D30 -0.90783 -0.00000 0.00000 0.00000 0.00000 -0.90783 D31 1.25809 0.00000 0.00000 0.00000 0.00000 1.25810 D32 -2.97603 -0.00000 0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 -0.00000 0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 0.00000 0.00000 0.00000 0.00000 -0.81215 D35 1.23691 -0.00000 0.00000 0.00000 0.00000 1.23691 D36 1.18837 0.00000 0.00000 0.00000 0.00000 1.18837 D37 -2.92889 0.00000 0.00000 0.00000 0.00000 -2.92889 D38 -0.87983 -0.00000 0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 -0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 -0.00000 -0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 0.00000 -0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 0.00000 -0.00000 -0.00000 -0.00000 -3.06912 D43 1.12959 -0.00000 -0.00000 -0.00000 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-0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D120 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.742631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730748 2.573139 2 9 0 -3.567917 -1.090225 1.752935 3 9 0 -7.014348 -1.105429 -1.411752 4 8 0 -0.869917 0.259109 -1.274029 5 7 0 -2.106302 2.040718 0.703470 6 7 0 1.543500 -1.027871 0.242237 7 7 0 -1.797454 2.734069 -0.414101 8 7 0 -3.462425 3.760860 0.708577 9 7 0 8.630850 0.988219 -1.660692 10 6 0 -1.555182 -0.221020 -0.146505 11 6 0 -0.890260 -1.574982 0.260695 12 6 0 -1.417048 0.802584 1.005370 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529813 -0.933106 15 6 0 0.472515 -1.397059 0.874961 16 6 0 -3.968321 -0.881651 0.476793 17 6 0 -3.517374 -0.273640 -1.770356 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305812 -1.104431 0.193782 20 6 0 -4.851176 -0.484640 -2.105995 21 6 0 -3.101083 2.664949 1.355254 22 6 0 2.396622 -1.327558 2.372471 23 6 0 -5.725536 -0.896832 -1.112142 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640834 3.753586 -0.366406 26 6 0 5.121919 -0.609031 1.254139 27 6 0 3.997741 -0.117047 -0.824951 28 6 0 6.328523 -0.209977 0.703439 29 6 0 5.199905 0.283693 -1.386332 30 6 0 6.375429 0.240851 -0.624066 31 6 0 7.618759 0.652845 -1.196234 32 1 0 -1.537152 -2.017062 1.025096 33 1 0 -0.355836 1.022710 1.147668 34 1 0 -1.831616 0.413293 1.935264 35 1 0 -0.144042 -2.117027 -1.697058 36 1 0 -1.793262 -2.690978 -1.369752 37 1 0 -0.407325 -3.496460 -0.612073 38 1 0 -1.048423 1.217783 -1.335580 39 1 0 -2.809546 0.040303 -2.529204 40 1 0 -5.992641 -1.428031 0.966604 41 1 0 -5.212718 -0.335090 -3.117051 42 1 0 -3.517938 2.295168 2.281800 43 1 0 3.079461 -1.364560 3.209121 44 1 0 -2.653849 4.514876 -1.134228 45 1 0 5.107772 -0.963894 2.279539 46 1 0 3.082820 -0.086418 -1.406050 47 1 0 7.238784 -0.247505 1.292386 48 1 0 5.236057 0.631774 -2.413265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083349 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716562 3.127293 4.790619 7 N 5.942571 4.738756 6.553857 2.779430 1.350959 8 N 7.164031 4.963350 6.386919 4.786866 2.190430 9 N 9.355744 12.836771 15.786627 9.536545 11.044613 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400743 5.641014 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965356 3.804920 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146334 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191806 6.585953 25 C 7.083213 5.367830 6.620454 4.021356 2.089085 26 C 4.708440 8.717430 12.435528 6.561051 7.718263 27 C 4.974109 8.051816 11.071917 4.902780 6.652170 28 C 6.082934 9.990786 13.539132 7.479837 8.729943 29 C 6.292519 9.413679 12.293018 6.070911 7.799685 30 C 6.769715 10.309802 13.480321 7.274464 8.771639 31 C 8.195134 11.699470 14.739940 8.498159 10.005593 32 H 2.771163 2.347931 6.063743 3.303352 4.110104 33 H 3.289654 3.892082 7.444151 2.590749 2.073110 34 H 3.410942 2.304029 6.353719 3.353833 2.059437 35 H 4.378510 4.967866 6.950240 2.520292 5.186507 36 H 4.785719 3.932300 5.456690 3.092692 5.175442 37 H 3.819357 4.623048 7.071723 3.841415 5.939488 38 H 5.213690 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869575 3.426818 6.118110 4.878676 2.132741 43 H 2.448619 6.810534 11.104261 6.191326 6.690766 44 H 8.018336 6.370902 7.118905 4.616657 3.130240 45 H 4.440944 8.692574 12.672469 7.060903 7.972112 46 H 4.900066 7.430957 10.148460 3.970006 5.991809 47 H 6.784564 10.849288 14.532728 8.520221 9.639161 48 H 7.115454 9.891029 12.413434 6.222512 8.099963 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610276 10.646666 12.631242 0.000000 10 C 3.225517 2.977055 4.497122 10.368717 0.000000 11 C 2.494565 4.454915 5.940357 10.045560 1.562417 12 C 3.563395 2.426982 3.608746 10.397240 1.547147 13 C 4.669054 3.428181 4.405818 11.816215 1.535060 14 C 3.024786 5.381841 7.023776 10.095921 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556955 16 C 5.518746 4.310428 4.675742 12.915277 2.578405 17 C 5.498349 3.720735 4.735538 12.214077 2.547520 18 C 1.376898 5.975922 7.738777 6.866181 4.436943 19 C 6.849912 5.235665 5.228207 14.214388 3.868260 20 C 6.833825 4.748453 5.279651 13.569548 3.843523 21 C 6.037208 2.198828 1.322792 12.228884 3.601931 22 C 2.314201 6.469317 7.936559 7.777843 4.815228 23 C 7.395295 5.394491 5.489151 14.490001 4.333707 24 C 2.452437 6.680758 8.575513 5.396151 5.542290 25 C 6.382901 1.324001 1.353016 11.677898 4.126075 26 C 3.742252 7.863654 9.648033 4.833224 6.833450 27 C 2.826975 6.471626 8.546575 4.835885 5.595181 28 C 4.876280 8.714804 10.565521 3.510770 7.929397 29 C 4.212094 7.477474 9.566363 3.513263 6.886444 30 C 5.070274 8.547294 10.533270 2.592311 7.958391 31 C 6.465507 9.675138 11.665363 1.162981 9.275062 32 H 3.328931 4.971146 6.098463 10.937708 2.144467 33 H 2.938054 2.728761 4.164272 9.415339 2.158745 34 H 4.041621 3.302527 3.920523 11.078115 2.193748 35 H 2.791940 5.283265 7.165773 9.308202 2.826725 36 H 4.061825 5.508578 6.980815 11.058177 2.766534 37 H 3.260291 6.386795 7.984137 10.143992 3.501833 38 H 3.774988 1.925953 4.058722 9.687452 1.934130 39 H 5.269809 3.571325 4.975140 11.512407 2.705360 40 H 7.581441 6.068691 5.778682 15.052822 4.731482 41 H 7.577021 5.328199 5.871607 13.982722 4.713250 42 H 6.389097 3.228093 2.150899 12.839175 4.010022 43 H 3.357817 7.328765 8.678647 7.750392 5.835052 44 H 7.087626 2.103157 2.149015 11.834649 4.960986 45 H 4.105938 8.283283 9.911584 5.634558 7.129693 46 H 2.443909 5.723302 7.881207 5.656883 4.807873 47 H 5.843633 9.667237 11.442189 3.490778 8.910946 48 H 4.841600 7.608323 9.757083 3.495431 7.210159 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435592 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550331 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169787 6.694223 8.339660 6.602520 4.730932 27 C 5.215050 5.789277 7.050691 5.375178 4.117688 28 C 7.360033 7.817308 9.441144 7.677031 5.977576 29 C 6.577042 7.055038 8.319613 6.646162 5.503326 30 C 7.541239 7.980808 9.438546 7.701968 6.306682 31 C 8.915675 9.301360 10.737033 9.008115 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358109 6.878752 8.610592 6.908368 4.862724 46 H 4.558424 5.182093 6.200681 4.615561 3.706007 47 H 8.301080 8.724018 10.427185 8.651741 6.875908 48 H 7.039289 7.481981 8.566460 6.976545 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310225 6.809757 4.518636 4.996296 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894756 4.354073 7.237853 5.569224 5.086683 26 C 9.127488 9.159554 2.511587 10.493205 10.524665 27 C 8.107854 7.575966 2.480669 9.411102 8.948716 28 C 10.321216 10.152113 3.780704 11.679793 11.530569 29 C 9.427918 8.743515 3.760706 10.714185 10.106062 30 C 10.462555 9.972274 4.273898 11.786860 11.347207 31 C 11.807376 11.189346 5.703207 13.117344 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844843 4.088380 5.589678 4.998902 36 H 3.378502 2.996092 5.344813 4.159300 3.841981 37 H 4.550115 4.626077 4.298221 5.510570 5.572313 38 H 4.027173 2.917034 4.923153 5.084976 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797786 7.083151 4.371909 5.362612 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783229 4.907160 7.943568 6.353985 5.546867 45 H 9.253762 9.553599 2.745244 10.621341 10.892348 46 H 7.341395 6.612892 2.665625 8.600289 7.974760 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765422 8.823586 4.628496 10.997368 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792447 2.540159 9.803150 0.000000 25 C 2.088318 7.661294 5.630089 7.918538 0.000000 26 C 8.851380 3.032192 11.106276 1.402987 9.050907 27 C 7.930076 3.775239 9.758721 1.402678 7.698230 28 C 9.879653 4.415258 12.209358 2.425239 9.864267 29 C 9.060523 4.958138 10.992455 2.425382 8.634674 30 C 9.979892 5.222073 12.164123 2.803842 9.679809 31 C 11.201503 6.627848 13.434239 4.233172 10.749998 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205686 3.820985 6.133926 4.623975 3.869279 34 H 2.649134 4.593442 5.115243 6.025266 4.136432 35 H 6.397499 4.862027 5.743176 4.889227 6.516802 36 H 6.149961 5.780855 4.329907 6.392617 6.577043 37 H 7.006402 4.633979 5.940664 5.357952 7.590263 38 H 3.680800 5.665398 5.137791 5.606099 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026394 8.506837 2.162106 9.978845 6.313532 41 H 5.784527 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936453 5.155695 8.182319 3.147903 43 H 7.607424 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222727 8.482688 1.081334 45 H 9.022645 2.737010 11.352029 2.164310 9.449685 46 H 7.309957 4.035904 8.850440 2.145746 6.970416 47 H 10.742401 5.077365 13.201400 3.408886 10.787361 48 H 9.372483 5.899546 11.143880 3.409092 8.716694 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516409 8.392071 33 H 5.716617 4.913644 6.811572 6.150899 7.004304 34 H 7.061212 6.471588 8.276094 7.777666 8.598575 35 H 6.222054 4.681331 7.161936 5.866667 7.015299 36 H 7.683686 6.360633 8.741676 7.599562 8.710867 37 H 6.510955 5.556110 7.609415 6.806620 7.744249 38 H 6.936643 5.244643 7.785592 6.317967 7.521585 39 H 8.811552 7.019144 9.696232 8.094239 9.382619 40 H 11.148402 10.234064 12.384022 11.564575 12.581119 41 H 11.224396 9.493883 12.157798 10.573600 11.867260 42 H 9.172654 8.482695 10.282012 9.669644 10.513943 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613599 8.111351 10.314275 8.924569 10.002771 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320147 3.263548 0.000000 34 H 9.958577 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242083 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534435 1.776647 37 H 9.054061 2.479001 4.849973 4.878904 1.774639 38 H 8.686692 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299393 4.528266 4.585514 3.528661 40 H 13.938369 4.494637 6.149185 4.652193 6.463429 41 H 13.012009 5.787590 6.604601 6.125179 5.557262 42 H 11.782189 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663680 5.376072 5.918427 44 H 10.974771 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843815 5.922731 7.083098 6.687645 46 H 4.600573 5.566148 4.424477 5.963705 3.823703 47 H 2.673619 8.956552 7.701470 9.117132 8.181565 48 H 2.675608 8.044565 6.640959 8.301171 6.083941 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788153 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360223 4.660054 43 H 6.816810 5.595016 6.660498 8.341607 9.345370 44 H 7.260883 8.336727 3.672705 4.689563 7.132963 45 H 7.995275 6.722471 7.465088 9.317529 11.187421 46 H 5.528222 4.943673 4.332791 5.999792 9.475938 47 H 9.728073 8.523242 8.816523 10.754362 13.287978 48 H 7.844803 7.220414 6.403086 8.068147 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831087 4.164493 9.289957 0.000000 45 H 11.663237 9.220866 2.266871 10.095222 0.000000 46 H 8.473802 7.927307 4.788890 7.359019 4.295808 47 H 13.209493 11.097351 4.713985 11.244239 2.455381 48 H 10.516989 10.071889 6.344090 8.886227 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707344899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3342 2980. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000274 -0.000001350 -0.000000910 2 9 0.000000178 -0.000001116 -0.000000250 3 9 -0.000000032 0.000000421 -0.000000045 4 8 -0.000000094 0.000000638 0.000000260 5 7 0.000000033 -0.000000495 0.000001223 6 7 0.000000069 -0.000000067 -0.000000592 7 7 -0.000000188 0.000000141 0.000001682 8 7 -0.000000128 -0.000000509 0.000002251 9 7 -0.000000147 0.000001287 -0.000000043 10 6 0.000000003 0.000000009 0.000000022 11 6 0.000000082 -0.000000184 -0.000000723 12 6 0.000000044 -0.000000620 0.000000597 13 6 -0.000000006 0.000000088 0.000000058 14 6 0.000000037 0.000000457 -0.000001231 15 6 0.000000086 -0.000000454 -0.000000755 16 6 0.000000065 -0.000000437 -0.000000192 17 6 -0.000000126 0.000000774 0.000000135 18 6 0.000000182 -0.000000451 -0.000000623 19 6 0.000000044 -0.000000360 -0.000000187 20 6 -0.000000125 0.000000892 0.000000128 21 6 -0.000000061 -0.000000870 0.000001698 22 6 0.000000207 -0.000001157 -0.000000869 23 6 -0.000000061 0.000000306 0.000000014 24 6 0.000000020 -0.000000091 -0.000000566 25 6 -0.000000209 0.000000042 0.000002258 26 6 0.000000102 -0.000000440 -0.000000656 27 6 -0.000000022 0.000000625 -0.000000276 28 6 0.000000083 -0.000000078 -0.000000550 29 6 -0.000000127 0.000000972 -0.000000149 30 6 -0.000000062 0.000000618 -0.000000266 31 6 -0.000000173 0.000000967 -0.000000114 32 1 0.000000168 -0.000000625 -0.000000919 33 1 0.000000017 -0.000000643 0.000000616 34 1 0.000000112 -0.000001118 0.000000404 35 1 -0.000000018 0.000000893 -0.000001080 36 1 0.000000024 0.000000635 -0.000001263 37 1 0.000000122 0.000000292 -0.000001791 38 1 -0.000000162 0.000000644 0.000000769 39 1 -0.000000183 0.000001214 0.000000265 40 1 0.000000139 -0.000000803 -0.000000287 41 1 -0.000000206 0.000001413 0.000000237 42 1 0.000000042 -0.000001402 0.000001552 43 1 0.000000285 -0.000001580 -0.000000897 44 1 -0.000000298 0.000000466 0.000002660 45 1 0.000000209 -0.000000991 -0.000000807 46 1 -0.000000089 0.000000888 -0.000000216 47 1 0.000000092 -0.000000364 -0.000000594 48 1 -0.000000201 0.000001522 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000721 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 0.000000012 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 84 DE= 2.86D-11 DEPred=-1.74D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00110 0.00272 0.00283 0.00361 0.00522 Eigenvalues --- 0.00576 0.00972 0.01296 0.01425 0.01489 Eigenvalues --- 0.01798 0.01914 0.01975 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02153 0.02163 0.02174 Eigenvalues --- 0.02184 0.02196 0.02202 0.02226 0.02235 Eigenvalues --- 0.02245 0.02263 0.02269 0.02291 0.02391 Eigenvalues --- 0.02479 0.02513 0.02605 0.02890 0.03889 Eigenvalues --- 0.04859 0.04911 0.05523 0.05609 0.05686 Eigenvalues --- 0.05696 0.05853 0.06203 0.06538 0.06706 Eigenvalues --- 0.06938 0.08213 0.08355 0.09347 0.12418 Eigenvalues --- 0.14612 0.14940 0.15441 0.15977 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16057 0.16086 0.16209 0.16888 0.17699 Eigenvalues --- 0.17804 0.18781 0.20336 0.22032 0.22207 Eigenvalues --- 0.22732 0.22858 0.23269 0.23990 0.24094 Eigenvalues --- 0.24342 0.24661 0.24838 0.24962 0.25047 Eigenvalues --- 0.25124 0.25819 0.25838 0.26384 0.27165 Eigenvalues --- 0.27415 0.28455 0.29451 0.30501 0.30830 Eigenvalues --- 0.32416 0.33080 0.33642 0.34444 0.34500 Eigenvalues --- 0.34536 0.34549 0.34818 0.34954 0.35202 Eigenvalues --- 0.35397 0.35429 0.35480 0.35508 0.35544 Eigenvalues --- 0.35585 0.35657 0.35719 0.36031 0.36076 Eigenvalues --- 0.36289 0.41331 0.41864 0.42421 0.42850 Eigenvalues --- 0.43126 0.44558 0.44936 0.45614 0.46312 Eigenvalues --- 0.46657 0.47070 0.47530 0.47575 0.47700 Eigenvalues --- 0.48386 0.48858 0.49699 0.50363 0.52482 Eigenvalues --- 0.53211 0.54443 0.55593 0.56685 0.61010 Eigenvalues --- 0.63611 0.67350 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.23032051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09759954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 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3.13683 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 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=-4.470542D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730742 2.573142 2 9 0 -3.567918 -1.090224 1.752935 3 9 0 -7.014346 -1.105433 -1.411755 4 8 0 -0.869916 0.259110 -1.274027 5 7 0 -2.106305 2.040720 0.703471 6 7 0 1.543501 -1.027870 0.242239 7 7 0 -1.797455 2.734071 -0.414100 8 7 0 -3.462432 3.760858 0.708573 9 7 0 8.630851 0.988214 -1.660696 10 6 0 -1.555182 -0.221018 -0.146503 11 6 0 -0.890259 -1.574979 0.260699 12 6 0 -1.417049 0.802587 1.005372 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804279 -2.529812 -0.933103 15 6 0 0.472515 -1.397056 0.874964 16 6 0 -3.968321 -0.881651 0.476793 17 6 0 -3.517372 -0.273641 -1.770357 18 6 0 2.644712 -0.978638 1.067320 19 6 0 -5.305812 -1.104432 0.193780 20 6 0 -4.851173 -0.484642 -2.105997 21 6 0 -3.101090 2.664948 1.355250 22 6 0 2.396623 -1.327553 2.372473 23 6 0 -5.725534 -0.896835 -1.112144 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640838 3.753586 -0.366408 26 6 0 5.121922 -0.609043 1.254134 27 6 0 3.997740 -0.117037 -0.824948 28 6 0 6.328527 -0.209991 0.703434 29 6 0 5.199904 0.283702 -1.386330 30 6 0 6.375430 0.240848 -0.624068 31 6 0 7.618760 0.652841 -1.196237 32 1 0 -1.537151 -2.017060 1.025099 33 1 0 -0.355838 1.022713 1.147670 34 1 0 -1.831618 0.413296 1.935265 35 1 0 -0.144042 -2.117026 -1.697055 36 1 0 -1.793262 -2.690979 -1.369748 37 1 0 -0.407323 -3.496458 -0.612069 38 1 0 -1.048423 1.217784 -1.335578 39 1 0 -2.809543 0.040303 -2.529204 40 1 0 -5.992641 -1.428032 0.966601 41 1 0 -5.212715 -0.335093 -3.117054 42 1 0 -3.517946 2.295166 2.281796 43 1 0 3.079462 -1.364553 3.209123 44 1 0 -2.653853 4.514876 -1.134230 45 1 0 5.107777 -0.963915 2.279531 46 1 0 3.082817 -0.086399 -1.406044 47 1 0 7.238789 -0.247528 1.292377 48 1 0 5.236054 0.631791 -2.413260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083349 3.611162 6.201719 2.934840 0.000000 6 N 2.562674 5.330356 8.716562 3.127292 4.790622 7 N 5.942570 4.738757 6.553859 2.779430 1.350959 8 N 7.164031 4.963347 6.386915 4.786865 2.190430 9 N 9.355743 12.836773 15.786625 9.536545 11.044618 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680111 2.961050 6.388488 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226470 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251343 9.972928 4.400743 5.641017 19 C 6.530439 2.334832 2.344533 4.867328 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965357 3.804918 6.098006 4.204675 1.343158 22 C 1.713465 6.001325 10.145741 5.146332 5.865764 23 C 7.491588 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627495 11.131507 5.191805 6.585957 25 C 7.083212 5.367829 6.620453 4.021355 2.089085 26 C 4.708440 8.717434 12.435529 6.561053 7.718273 27 C 4.974109 8.051816 11.071915 4.902778 6.652168 28 C 6.082934 9.990790 13.539132 7.479838 8.729953 29 C 6.292519 9.413679 12.293016 6.070909 7.799684 30 C 6.769715 10.309804 13.480320 7.274464 8.771644 31 C 8.195133 11.699473 14.739938 8.498159 10.005598 32 H 2.771164 2.347932 6.063743 3.303352 4.110104 33 H 3.289653 3.892082 7.444152 2.590749 2.073110 34 H 3.410942 2.304030 6.353719 3.353833 2.059436 35 H 4.378511 4.967865 6.950237 2.520292 5.186506 36 H 4.785719 3.932298 5.456688 3.092694 5.175442 37 H 3.819358 4.623047 7.071722 3.841416 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931587 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869576 3.426814 6.118105 4.878674 2.132741 43 H 2.448619 6.810536 11.104262 6.191325 6.690767 44 H 8.018335 6.370901 7.118904 4.616656 3.130240 45 H 4.440944 8.692580 12.672470 7.060905 7.972126 46 H 4.900065 7.430955 10.148457 3.970001 5.991801 47 H 6.784565 10.849293 14.532728 8.520223 9.639174 48 H 7.115453 9.891028 12.413431 6.222509 8.099959 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610276 10.646671 12.631251 0.000000 10 C 3.225518 2.977055 4.497121 10.368718 0.000000 11 C 2.494565 4.454916 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428182 4.405816 11.816215 1.535060 14 C 3.024785 5.381842 7.023774 10.095919 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556955 16 C 5.518747 4.310429 4.675739 12.915277 2.578405 17 C 5.498348 3.720736 4.735535 12.214075 2.547520 18 C 1.376898 5.975923 7.738781 6.866181 4.436943 19 C 6.849912 5.235666 5.228203 14.214388 3.868260 20 C 6.833825 4.748455 5.279647 13.569546 3.843523 21 C 6.037211 2.198828 1.322792 12.228893 3.601930 22 C 2.314201 6.469318 7.936562 7.777843 4.815228 23 C 7.395295 5.394492 5.489148 14.490000 4.333708 24 C 2.452437 6.680761 8.575520 5.396151 5.542291 25 C 6.382903 1.324001 1.353016 11.677904 4.126074 26 C 3.742252 7.863663 9.648047 4.833224 6.833452 27 C 2.826976 6.471622 8.546574 4.835885 5.595180 28 C 4.876279 8.714813 10.565535 3.510769 7.929400 29 C 4.212095 7.477471 9.566363 3.513263 6.886444 30 C 5.070274 8.547298 10.533278 2.592311 7.958392 31 C 6.465507 9.675142 11.665372 1.162981 9.275063 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938057 2.728760 4.164273 9.415344 2.158745 34 H 4.041624 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283265 7.165772 9.308201 2.826725 36 H 4.061824 5.508579 6.980813 11.058175 2.766534 37 H 3.260289 6.386795 7.984136 10.143988 3.501833 38 H 3.774988 1.925953 4.058721 9.687454 1.934130 39 H 5.269808 3.571326 4.975137 11.512405 2.705360 40 H 7.581442 6.068692 5.778678 15.052822 4.731482 41 H 7.577020 5.328201 5.871603 13.982719 4.713250 42 H 6.389101 3.228093 2.150899 12.839184 4.010021 43 H 3.357817 7.328764 8.678650 7.750391 5.835052 44 H 7.087628 2.103157 2.149015 11.834655 4.960985 45 H 4.105937 8.283296 9.911604 5.634558 7.129697 46 H 2.443910 5.723291 7.881198 5.656883 4.807869 47 H 5.843632 9.667249 11.442208 3.490778 8.910949 48 H 4.841601 7.608316 9.757078 3.495431 7.210157 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577178 6.193040 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550335 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694231 8.339662 6.602516 4.730932 27 C 5.215051 5.789276 7.050689 5.375180 4.117688 28 C 7.360032 7.817316 9.441145 7.677027 5.977576 29 C 6.577042 7.055037 8.319611 6.646163 5.503326 30 C 7.541239 7.980812 9.438546 7.701966 6.306681 31 C 8.915675 9.301363 10.737033 9.008114 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624069 5.718023 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927143 6.401560 5.615645 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358107 6.878763 8.610595 6.908362 4.862723 46 H 4.558425 5.182087 6.200677 4.615567 3.706008 47 H 8.301079 8.724027 10.427187 8.651735 6.875908 48 H 7.039290 7.481979 8.566457 6.976548 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755282 4.310222 6.809762 4.518633 4.996293 22 C 6.656196 7.297199 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264697 9.168526 25 C 4.894755 4.354072 7.237856 5.569223 5.086682 26 C 9.127491 9.159555 2.511587 10.493207 10.524665 27 C 8.107853 7.575964 2.480669 9.411101 8.948714 28 C 10.321219 10.152114 3.780704 11.679795 11.530569 29 C 9.427917 8.743512 3.760705 10.714184 10.106059 30 C 10.462556 9.972272 4.273897 11.786860 11.347206 31 C 11.807376 11.189344 5.703207 13.117344 12.554711 32 H 2.738682 3.843873 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172085 5.124042 35 H 4.569121 3.844840 4.088380 5.589675 4.998899 36 H 3.378500 2.996092 5.344812 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917035 4.923153 5.084976 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681446 4.797782 7.083156 4.371904 5.362607 43 H 7.574303 8.336878 2.219292 8.914751 9.587477 44 H 5.783228 4.907160 7.943570 6.353985 5.546867 45 H 9.253766 9.553600 2.745244 10.621344 10.892349 46 H 7.341393 6.612888 2.665625 8.600286 7.974756 47 H 11.254626 11.183739 4.657330 12.621736 12.560747 48 H 9.765420 8.823582 4.628496 10.997366 10.153472 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065771 8.848588 0.000000 24 C 7.792453 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630087 7.918542 0.000000 26 C 8.851393 3.032193 11.106277 1.402987 9.050919 27 C 7.930075 3.775238 9.758720 1.402678 7.698227 28 C 9.879666 4.415258 12.209359 2.425239 9.864279 29 C 9.060524 4.958137 10.992454 2.425382 8.634673 30 C 9.979899 5.222073 12.164122 2.803842 9.679814 31 C 11.201511 6.627848 13.434238 4.233171 10.750004 32 H 4.947333 4.214904 4.833763 5.688160 6.037778 33 H 3.205688 3.820986 6.133927 4.623980 3.869279 34 H 2.649134 4.593444 5.115244 6.025270 4.136432 35 H 6.397498 4.862027 5.743173 4.889226 6.516801 36 H 6.149958 5.780855 4.329905 6.392616 6.577043 37 H 7.006401 4.633978 5.940663 5.357949 7.590262 38 H 3.680799 5.665397 5.137791 5.606099 3.147279 39 H 4.697100 7.280222 3.374801 7.422250 4.300537 40 H 5.026391 8.506839 2.162106 9.978846 6.313531 41 H 5.784524 9.435142 2.144341 9.843347 5.558588 42 H 1.081201 6.936458 5.155690 8.182326 3.147903 43 H 7.607427 1.080565 9.819372 2.949652 8.467680 44 H 3.133651 8.481641 6.222726 8.482692 1.081334 45 H 9.022663 2.737011 11.352030 2.164309 9.449701 46 H 7.309949 4.035903 8.850437 2.145746 6.970405 47 H 10.742419 5.077365 13.201401 3.408886 10.787377 48 H 9.372479 5.899546 11.143878 3.409092 8.716687 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137408 8.076995 7.516409 8.392070 33 H 5.716626 4.913643 6.811581 6.150899 7.004309 34 H 7.061221 6.471587 8.276102 7.777666 8.598579 35 H 6.222050 4.681333 7.161933 5.866669 7.015297 36 H 7.683682 6.360635 8.741672 7.599563 8.710865 37 H 6.510947 5.556112 7.609408 6.806621 7.744246 38 H 6.936647 5.244640 7.785595 6.317965 7.521586 39 H 8.811551 7.019141 9.696232 8.094236 9.382617 40 H 11.148404 10.234063 12.384024 11.564574 12.581120 41 H 11.224395 9.493880 12.157797 10.573597 11.867257 42 H 9.172668 8.482695 10.282026 9.669646 10.513951 43 H 2.926502 4.321256 4.262383 5.322706 5.304156 44 H 9.613610 8.111347 10.314287 8.924566 10.002776 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320152 3.263547 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257366 3.059554 4.242084 4.737530 0.000000 36 H 9.989865 2.501010 4.711166 4.534435 1.776647 37 H 9.054057 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585391 3.458180 3.474123 39 H 10.530979 4.299394 4.528266 4.585514 3.528659 40 H 13.938369 4.494637 6.149186 4.652194 6.463427 41 H 13.012006 5.787591 6.604601 6.125179 5.557258 42 H 11.782198 4.908984 3.592257 2.550534 6.832417 43 H 6.639450 5.148674 4.663681 5.376074 5.918427 44 H 10.974777 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843814 5.922744 7.083110 6.687639 46 H 4.600573 5.566149 4.424470 5.963700 3.823710 47 H 2.673619 8.956551 7.701481 9.117142 8.181560 48 H 2.675608 8.044565 6.640956 8.301169 6.083945 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685589 2.431614 0.000000 40 H 4.968737 6.161685 6.061820 4.950633 0.000000 41 H 4.505101 6.273831 4.788153 2.502344 4.298725 42 H 6.416382 7.182851 4.510509 5.360220 4.660049 43 H 6.816810 5.595016 6.660496 8.341606 9.345373 44 H 7.260883 8.336727 3.672705 4.689562 7.132963 45 H 7.995269 6.722459 7.465094 9.317529 11.187425 46 H 5.528227 4.943681 4.332783 5.999788 9.475936 47 H 9.728068 8.523233 8.816528 10.754362 13.287982 48 H 7.844807 7.220418 6.403080 8.068143 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480482 7.601268 0.000000 44 H 5.831086 4.164493 9.289957 0.000000 45 H 11.663237 9.220886 2.266873 10.095238 0.000000 46 H 8.473798 7.927301 4.788889 7.359008 4.295808 47 H 13.209492 11.097369 4.713986 11.244255 2.455381 48 H 10.516984 10.071886 6.344089 8.886220 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707298802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3518 3303. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000203 -0.000001372 -0.000000957 2 9 0.000000172 -0.000001117 -0.000000257 3 9 -0.000000081 0.000000416 -0.000000052 4 8 -0.000000124 0.000000687 0.000000253 5 7 0.000000066 -0.000000403 0.000001047 6 7 0.000000089 -0.000000051 -0.000000517 7 7 -0.000000324 0.000000095 0.000001846 8 7 -0.000000235 -0.000000311 0.000002254 9 7 -0.000000176 0.000001282 -0.000000033 10 6 -0.000000005 -0.000000004 0.000000073 11 6 0.000000075 -0.000000141 -0.000000687 12 6 0.000000027 -0.000000558 0.000000608 13 6 -0.000000068 0.000000077 -0.000000026 14 6 0.000000056 0.000000440 -0.000001256 15 6 0.000000114 -0.000000483 -0.000000742 16 6 0.000000087 -0.000000424 -0.000000235 17 6 -0.000000043 0.000000773 0.000000239 18 6 0.000000198 -0.000000431 -0.000000732 19 6 0.000000080 -0.000000362 -0.000000137 20 6 -0.000000137 0.000000896 0.000000109 21 6 0.000000099 -0.000001111 0.000001768 22 6 0.000000253 -0.000001146 -0.000000883 23 6 -0.000000037 0.000000317 -0.000000000 24 6 -0.000000031 -0.000000077 -0.000000631 25 6 -0.000000054 -0.000000067 0.000002154 26 6 -0.000000033 -0.000000447 -0.000000649 27 6 -0.000000059 0.000000566 -0.000000187 28 6 0.000000075 -0.000000136 -0.000000302 29 6 -0.000000369 0.000000930 -0.000000231 30 6 -0.000000168 0.000000612 -0.000000292 31 6 0.000000181 0.000001078 -0.000000266 32 1 0.000000192 -0.000000625 -0.000000932 33 1 -0.000000025 -0.000000648 0.000000626 34 1 0.000000123 -0.000001122 0.000000386 35 1 -0.000000031 0.000000885 -0.000001066 36 1 0.000000036 0.000000640 -0.000001257 37 1 0.000000114 0.000000297 -0.000001794 38 1 -0.000000134 0.000000598 0.000000763 39 1 -0.000000196 0.000001203 0.000000275 40 1 0.000000130 -0.000000806 -0.000000285 41 1 -0.000000216 0.000001415 0.000000226 42 1 0.000000004 -0.000001380 0.000001589 43 1 0.000000304 -0.000001579 -0.000000872 44 1 -0.000000319 0.000000503 0.000002650 45 1 0.000000225 -0.000000969 -0.000000792 46 1 -0.000000032 0.000000873 -0.000000208 47 1 0.000000161 -0.000000336 -0.000000565 48 1 -0.000000166 0.000001523 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000048 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 85 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00241 0.00298 0.00353 0.00527 Eigenvalues --- 0.00597 0.00974 0.01290 0.01431 0.01490 Eigenvalues --- 0.01800 0.01920 0.01980 0.02054 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02164 0.02174 Eigenvalues --- 0.02186 0.02197 0.02202 0.02228 0.02237 Eigenvalues --- 0.02245 0.02264 0.02269 0.02293 0.02402 Eigenvalues --- 0.02476 0.02512 0.02604 0.02891 0.03891 Eigenvalues --- 0.04843 0.04921 0.05523 0.05610 0.05685 Eigenvalues --- 0.05694 0.05847 0.06219 0.06545 0.06719 Eigenvalues --- 0.06932 0.08230 0.08360 0.09352 0.12453 Eigenvalues --- 0.14692 0.14953 0.15378 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16013 0.16025 Eigenvalues --- 0.16057 0.16080 0.16215 0.16901 0.17628 Eigenvalues --- 0.17802 0.18781 0.20134 0.22027 0.22180 Eigenvalues --- 0.22727 0.22813 0.23301 0.24022 0.24094 Eigenvalues --- 0.24343 0.24659 0.24828 0.24960 0.25036 Eigenvalues --- 0.25124 0.25825 0.25841 0.26394 0.27152 Eigenvalues --- 0.27422 0.28470 0.29446 0.30460 0.30898 Eigenvalues --- 0.32400 0.33104 0.33640 0.34444 0.34501 Eigenvalues --- 0.34524 0.34576 0.34815 0.34973 0.35217 Eigenvalues --- 0.35395 0.35429 0.35491 0.35505 0.35553 Eigenvalues --- 0.35578 0.35668 0.35689 0.36030 0.36091 Eigenvalues --- 0.36266 0.41395 0.41868 0.42415 0.42850 Eigenvalues --- 0.43088 0.44481 0.45005 0.45598 0.46340 Eigenvalues --- 0.46659 0.47079 0.47516 0.47575 0.47731 Eigenvalues --- 0.48382 0.48892 0.49595 0.50363 0.52394 Eigenvalues --- 0.53160 0.54402 0.55681 0.56717 0.61068 Eigenvalues --- 0.63574 0.67432 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.97509522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06231193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 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1.13463 D48 -3.08908 -0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11832 0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 -0.00000 0.00000 -0.00001 -0.00001 1.93800 D64 -1.23221 -0.00000 0.00000 -0.00001 -0.00001 -1.23222 D65 -2.16752 -0.00000 0.00000 -0.00001 -0.00001 -2.16753 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0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.618929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730750 2.573127 2 9 0 -3.567916 -1.090242 1.752925 3 9 0 -7.014346 -1.105420 -1.411764 4 8 0 -0.869917 0.259130 -1.274022 5 7 0 -2.106309 2.040713 0.703497 6 7 0 1.543503 -1.027872 0.242228 7 7 0 -1.797468 2.734077 -0.414068 8 7 0 -3.462441 3.760849 0.708625 9 7 0 8.630863 0.988182 -1.660703 10 6 0 -1.555183 -0.221013 -0.146505 11 6 0 -0.890258 -1.574978 0.260681 12 6 0 -1.417050 0.802579 1.005383 13 6 0 -3.035683 -0.462137 -0.472679 14 6 0 -0.804276 -2.529796 -0.933132 15 6 0 0.472516 -1.397060 0.874949 16 6 0 -3.968320 -0.881655 0.476785 17 6 0 -3.517373 -0.273620 -1.770358 18 6 0 2.644712 -0.978638 1.067313 19 6 0 -5.305811 -1.104435 0.193771 20 6 0 -4.851174 -0.484619 -2.105999 21 6 0 -3.101092 2.664933 1.355290 22 6 0 2.396618 -1.327557 2.372464 23 6 0 -5.725534 -0.896823 -1.112151 24 6 0 3.938127 -0.566814 0.502322 25 6 0 -2.640852 3.753589 -0.366360 26 6 0 5.121902 -0.608930 1.254171 27 6 0 3.997765 -0.117156 -0.824990 28 6 0 6.328509 -0.209885 0.703469 29 6 0 5.199932 0.283574 -1.386373 30 6 0 6.375437 0.240832 -0.624073 31 6 0 7.618770 0.652816 -1.196243 32 1 0 -1.537150 -2.017068 1.025076 33 1 0 -0.355839 1.022705 1.147680 34 1 0 -1.831615 0.413277 1.935273 35 1 0 -0.144041 -2.117000 -1.697080 36 1 0 -1.793258 -2.690960 -1.369779 37 1 0 -0.407317 -3.496445 -0.612110 38 1 0 -1.048430 1.217803 -1.335566 39 1 0 -2.809546 0.040333 -2.529202 40 1 0 -5.992639 -1.428044 0.966589 41 1 0 -5.212717 -0.335059 -3.117054 42 1 0 -3.517942 2.295140 2.281834 43 1 0 3.079456 -1.364568 3.209115 44 1 0 -2.653874 4.514887 -1.134175 45 1 0 5.107740 -0.963697 2.279603 46 1 0 3.082859 -0.086601 -1.406115 47 1 0 7.238755 -0.247332 1.292444 48 1 0 5.236100 0.631570 -2.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743742 4.679035 0.000000 4 O 4.622010 4.273454 6.295632 0.000000 5 N 5.083335 3.611159 6.201718 2.934841 0.000000 6 N 2.562673 5.330356 8.716564 3.127297 4.790628 7 N 5.942561 4.738751 6.553850 2.779430 1.350958 8 N 7.164016 4.963342 6.386912 4.786868 2.190430 9 N 9.355746 12.836780 15.786631 9.536554 11.044643 10 C 3.867711 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365690 2.391585 3.840325 12 C 3.680098 2.961049 6.388488 2.406320 1.448858 13 C 5.016750 2.372994 4.138292 2.419280 2.917428 14 C 3.915051 4.113991 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226463 1.353649 3.590956 3.737220 3.472567 17 C 6.256459 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400743 5.641015 19 C 6.530434 2.334832 2.344533 4.867328 4.515373 20 C 7.399076 4.111548 2.355137 4.134701 4.669567 21 C 5.965339 3.804915 6.098008 4.204677 1.343159 22 C 1.713465 6.001318 10.145737 5.146328 5.865753 23 C 7.491583 3.591850 1.339521 4.993941 5.002448 24 C 3.981114 7.627495 11.131509 5.191808 6.585961 25 C 7.083201 5.367822 6.620444 4.021356 2.089085 26 C 4.708440 8.717417 12.435523 6.561036 7.718218 27 C 4.974111 8.051836 11.071927 4.902810 6.652247 28 C 6.082935 9.990777 13.539128 7.479826 8.729912 29 C 6.292521 9.413698 12.293028 6.070938 7.799760 30 C 6.769717 10.309808 13.480325 7.274471 8.771661 31 C 8.195136 11.699478 14.739944 8.498168 10.005621 32 H 2.771164 2.347932 6.063742 3.303351 4.110103 33 H 3.289642 3.892083 7.444152 2.590746 2.073110 34 H 3.410926 2.304031 6.353723 3.353833 2.059436 35 H 4.378517 4.967866 6.950237 2.520291 5.186507 36 H 4.785723 3.932301 5.456690 3.092695 5.175443 37 H 3.819367 4.623050 7.071724 3.841415 5.939488 38 H 5.213684 4.605828 6.402759 0.977092 2.440096 39 H 6.464822 4.493321 4.499085 2.320669 3.866058 40 H 6.931581 2.571326 2.608550 5.840306 5.215847 41 H 8.354726 5.195418 2.597564 4.754969 5.467237 42 H 5.869555 3.426814 6.118114 4.878677 2.132741 43 H 2.448618 6.810529 11.104257 6.191322 6.690757 44 H 8.018325 6.370893 7.118891 4.616657 3.130240 45 H 4.440945 8.692550 12.672461 7.060875 7.972020 46 H 4.900068 7.430992 10.148476 3.970065 5.991944 47 H 6.784565 10.849271 14.532720 8.520201 9.639099 48 H 7.115456 9.891059 12.413449 6.222555 8.100080 6 7 8 9 10 6 N 0.000000 7 N 5.073959 0.000000 8 N 6.943258 2.255401 0.000000 9 N 7.610276 10.646705 12.631287 0.000000 10 C 3.225521 2.977053 4.497121 10.368726 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397260 1.547147 13 C 4.669056 3.428176 4.405815 11.816223 1.535060 14 C 3.024783 5.381841 7.023775 10.095909 2.552082 15 C 1.297555 4.886786 6.489651 8.870036 2.556954 16 C 5.518749 4.310422 4.675736 12.915284 2.578404 17 C 5.498351 3.720730 4.735537 12.214083 2.547520 18 C 1.376899 5.975927 7.738779 6.866182 4.436943 19 C 6.849913 5.235658 5.228200 14.214394 3.868260 20 C 6.833827 4.748448 5.279648 13.569553 3.843523 21 C 6.037215 2.198828 1.322792 12.228920 3.601931 22 C 2.314200 6.469311 7.936549 7.777846 4.815224 23 C 7.395297 5.394484 5.489146 14.490007 4.333708 24 C 2.452437 6.680771 8.575525 5.396152 5.542293 25 C 6.382913 1.324001 1.353017 11.677944 4.126073 26 C 3.742256 7.863612 9.647980 4.833225 6.833435 27 C 2.826970 6.471716 8.546669 4.835885 5.595208 28 C 4.876283 8.714775 10.565484 3.510770 7.929387 29 C 4.212090 7.477562 9.566460 3.513263 6.886469 30 C 5.070274 8.547324 10.533302 2.592312 7.958399 31 C 6.465507 9.675173 11.665403 1.162981 9.275071 32 H 3.328931 4.971145 6.098460 10.937706 2.144467 33 H 2.938062 2.728762 4.164273 9.415361 2.158744 34 H 4.041625 3.302526 3.920522 11.078132 2.193749 35 H 2.791938 5.283265 7.165773 9.308191 2.826725 36 H 4.061823 5.508578 6.980814 11.058166 2.766535 37 H 3.260284 6.386794 7.984136 10.143970 3.501834 38 H 3.774997 1.925954 4.058724 9.687474 1.934129 39 H 5.269812 3.571323 4.975141 11.512413 2.705360 40 H 7.581443 6.068684 5.778672 15.052828 4.731482 41 H 7.577022 5.328194 5.871605 13.982726 4.713250 42 H 6.389102 3.228093 2.150899 12.839206 4.010022 43 H 3.357817 7.328760 8.678638 7.750399 5.835048 44 H 7.087639 2.103157 2.149015 11.834702 4.960984 45 H 4.105948 8.283194 9.911474 5.634558 7.129665 46 H 2.443899 5.723457 7.881367 5.656883 4.807922 47 H 5.843637 9.667176 11.442113 3.490779 8.910926 48 H 4.841594 7.608460 9.757234 3.495432 7.210197 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488340 17 C 3.566565 3.643391 1.396974 3.626593 4.917213 18 C 3.674546 4.435592 5.908065 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169301 21 C 4.905385 2.535112 3.622749 6.123515 5.431499 22 C 3.914640 4.577167 6.193035 4.755846 2.439171 23 C 5.071928 5.092637 2.798782 5.188201 6.527988 24 C 4.938430 5.550336 7.042415 5.329560 3.583102 25 C 5.643704 3.476756 4.235509 6.570781 6.145169 26 C 6.169793 6.694188 8.339649 6.602546 4.730936 27 C 5.215045 5.789335 7.050710 5.375139 4.117685 28 C 7.360037 7.817284 9.441136 7.677049 5.977579 29 C 6.577037 7.055091 8.319631 6.646126 5.503323 30 C 7.541239 7.980823 9.438552 7.701959 6.306682 31 C 8.915674 9.301378 10.737040 9.008105 7.717563 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141393 2.572123 34 H 2.764700 1.090007 2.830964 4.236136 3.116188 35 H 2.164129 4.177056 3.549553 1.090838 2.741129 36 H 2.172377 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718983 38 H 3.220660 2.405895 2.741522 3.777044 3.746620 39 H 3.751845 3.874706 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624068 5.718023 3.427586 5.387090 7.027503 42 H 5.095841 2.875902 3.927148 6.401562 5.615641 43 H 4.949360 5.456329 7.194783 5.796494 3.499361 44 H 6.491719 4.459671 5.035287 7.286219 6.982980 45 H 6.358120 6.878682 8.610572 6.908420 4.862732 46 H 4.558413 5.182195 6.200716 4.615488 3.706001 47 H 8.301086 8.723971 10.427170 8.651773 6.875912 48 H 7.039281 7.482063 8.566489 6.976488 6.133505 16 17 18 19 20 16 C 0.000000 17 C 2.371225 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755282 4.310227 6.809757 4.518633 4.996297 22 C 6.656190 7.297195 1.373577 8.007741 8.561406 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264698 9.168529 25 C 4.894748 4.354068 7.237858 5.569214 5.086676 26 C 9.127478 9.159546 2.511588 10.493197 10.524659 27 C 8.107872 7.575982 2.480668 9.411117 8.948728 28 C 10.321209 10.152107 3.780705 11.679787 11.530564 29 C 9.427935 8.743530 3.760706 10.714199 10.106073 30 C 10.462561 9.972278 4.273898 11.786864 11.347211 31 C 11.807382 11.189351 5.703208 13.117350 12.554717 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893016 4.128596 4.767419 4.172087 5.124044 35 H 4.569122 3.844840 4.088383 5.589676 4.998899 36 H 3.378502 2.996093 5.344814 4.159300 3.841981 37 H 4.550116 4.626077 4.298220 5.510571 5.572313 38 H 4.027170 2.917031 4.923157 5.084973 4.237059 39 H 3.350937 1.084173 6.612272 3.867352 2.150098 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797790 7.083148 4.371910 5.362616 43 H 7.574297 8.336874 2.219293 8.914745 9.587474 44 H 5.783219 4.907153 7.943574 6.353974 5.546857 45 H 9.253743 9.553585 2.745247 10.621326 10.892337 46 H 7.341427 6.612920 2.665624 8.600314 7.974781 47 H 11.254608 11.183727 4.657330 12.621721 12.560737 48 H 9.765449 8.823609 4.628496 10.997391 10.153494 21 22 23 24 25 21 C 0.000000 22 C 6.870185 0.000000 23 C 5.065774 8.848584 0.000000 24 C 7.792455 2.540160 9.803152 0.000000 25 C 2.088318 7.661287 5.630080 7.918552 0.000000 26 C 8.851329 3.032190 11.106270 1.402987 9.050859 27 C 7.930158 3.775243 9.758734 1.402678 7.698327 28 C 9.879617 4.415258 12.209354 2.425239 9.864234 29 C 9.060606 4.958142 10.992467 2.425383 8.634774 30 C 9.979917 5.222076 12.164127 2.803843 9.679843 31 C 11.201534 6.627852 13.434244 4.233173 10.750040 32 H 4.947332 4.214904 4.833762 5.688160 6.037776 33 H 3.205687 3.820975 6.133927 4.623981 3.869281 34 H 2.649133 4.593430 5.115247 6.025268 4.136432 35 H 6.397499 4.862032 5.743174 4.889227 6.516801 36 H 6.149961 5.780858 4.329907 6.392616 6.577042 37 H 7.006401 4.633985 5.940665 5.357946 7.590261 38 H 3.680802 5.665395 5.137788 5.606108 3.147281 39 H 4.697105 7.280220 3.374801 7.422254 4.300536 40 H 5.026390 8.506834 2.162106 9.978847 6.313521 41 H 5.784529 9.435139 2.144341 9.843350 5.558583 42 H 1.081201 6.936438 5.155699 8.182323 3.147903 43 H 7.607412 1.080565 9.819367 2.949654 8.467673 44 H 3.133651 8.481635 6.222715 8.482705 1.081334 45 H 9.022540 2.737006 11.352018 2.164311 9.449582 46 H 7.310098 4.035909 8.850461 2.145745 6.970582 47 H 10.742330 5.077363 13.201390 3.408886 10.787291 48 H 9.372612 5.899551 11.143899 3.409092 8.716850 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718989 3.720533 2.453147 2.454235 1.429331 32 H 6.810162 6.137401 8.077000 7.516403 8.392070 33 H 5.716574 4.913713 6.811542 6.150961 7.004321 34 H 7.061176 6.471637 8.276068 7.777712 8.598587 35 H 6.222083 4.681289 7.161957 5.866629 7.015291 36 H 7.683710 6.360598 8.741693 7.599529 8.710859 37 H 6.510992 5.556048 7.609441 6.806561 7.744233 38 H 6.936619 5.244701 7.785576 6.318021 7.521602 39 H 8.811544 7.019161 9.696227 8.094254 9.382624 40 H 11.148394 10.234078 12.384016 11.564589 12.581123 41 H 11.224391 9.493893 12.157794 10.573609 11.867262 42 H 9.172601 8.482769 10.281974 9.669719 10.513963 43 H 2.926497 4.321265 4.262382 5.322716 5.304162 44 H 9.613552 8.111455 10.314243 8.924678 10.002810 45 H 1.085160 3.403995 2.131363 3.873445 3.389585 46 H 3.392292 1.084294 3.872957 2.149283 3.399982 47 H 2.147856 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320167 3.263549 0.000000 34 H 9.958592 2.611847 1.780343 0.000000 35 H 8.257357 3.059554 4.242083 4.737530 0.000000 36 H 9.989856 2.501009 4.711166 4.534437 1.776647 37 H 9.054041 2.479002 4.849973 4.878904 1.774639 38 H 8.686713 4.034336 2.585393 3.458182 3.474122 39 H 10.530987 4.299393 4.528266 4.585517 3.528659 40 H 13.938375 4.494637 6.149186 4.652196 6.463428 41 H 13.012012 5.787589 6.604600 6.125182 5.557258 42 H 11.782215 4.908984 3.592254 2.550532 6.832419 43 H 6.639457 5.148673 4.663672 5.376061 5.918432 44 H 10.974819 6.969639 4.762684 5.188528 7.113230 45 H 4.582564 6.843829 5.922647 7.083027 6.687699 46 H 4.600574 5.566136 4.424598 5.963791 3.823619 47 H 2.673619 8.956559 7.701416 9.117086 8.181600 48 H 2.675609 8.044555 6.641053 8.301243 6.083878 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685589 2.431611 0.000000 40 H 4.968739 6.161688 6.061817 4.950633 0.000000 41 H 4.505101 6.273832 4.788148 2.502343 4.298725 42 H 6.416386 7.182852 4.510512 5.360228 4.660053 43 H 6.816812 5.595020 6.660496 8.341605 9.345366 44 H 7.260881 8.336726 3.672706 4.689559 7.132951 45 H 7.995324 6.722550 7.465040 9.317516 11.187406 46 H 5.528157 4.943563 4.332897 5.999822 9.475962 47 H 9.728104 8.523291 8.816490 10.754351 13.287967 48 H 7.844749 7.220324 6.403169 8.068172 11.905901 41 42 43 44 45 41 H 0.000000 42 H 6.240048 0.000000 43 H 10.480479 7.601248 0.000000 44 H 5.831077 4.164493 9.289953 0.000000 45 H 11.663230 9.220760 2.266854 10.095119 0.000000 46 H 8.473819 7.927435 4.788900 7.359194 4.295808 47 H 13.209486 11.097278 4.713981 11.244168 2.455379 48 H 10.517003 10.072007 6.344101 8.886399 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705520870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000003 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3659 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000259 -0.000001241 -0.000001014 2 9 0.000000120 -0.000001101 -0.000000390 3 9 -0.000000134 0.000000397 -0.000000047 4 8 -0.000000094 0.000000414 0.000000074 5 7 -0.000000506 -0.000000615 0.000001876 6 7 0.000000128 0.000000019 -0.000000760 7 7 0.000000192 0.000000151 0.000001190 8 7 0.000000203 -0.000000952 0.000002308 9 7 -0.000000290 0.000001239 0.000000029 10 6 0.000000118 -0.000000098 0.000000236 11 6 0.000000095 -0.000000218 -0.000000781 12 6 0.000000060 -0.000000645 0.000000418 13 6 -0.000000008 0.000000191 -0.000000232 14 6 0.000000032 0.000000369 -0.000001283 15 6 0.000000230 -0.000000466 -0.000000532 16 6 0.000000023 -0.000000547 0.000000325 17 6 -0.000000219 0.000000783 0.000000040 18 6 -0.000000284 -0.000000550 -0.000000561 19 6 0.000000011 -0.000000351 -0.000000189 20 6 -0.000000257 0.000000843 0.000000220 21 6 -0.000000058 -0.000000665 0.000001542 22 6 0.000000291 -0.000001238 -0.000000629 23 6 0.000000227 0.000000410 -0.000000176 24 6 0.000000296 -0.000000124 -0.000000295 25 6 -0.000000661 0.000000446 0.000002467 26 6 0.000000509 -0.000000381 -0.000000640 27 6 -0.000000141 0.000000721 -0.000000549 28 6 -0.000000153 -0.000000117 -0.000000652 29 6 0.000000305 0.000001060 -0.000000075 30 6 0.000000064 0.000000616 -0.000000223 31 6 -0.000000314 0.000000944 -0.000000085 32 1 0.000000156 -0.000000632 -0.000000892 33 1 0.000000146 -0.000000587 0.000000653 34 1 0.000000071 -0.000001191 0.000000397 35 1 -0.000000002 0.000000934 -0.000001084 36 1 -0.000000002 0.000000659 -0.000001262 37 1 0.000000094 0.000000318 -0.000001764 38 1 -0.000000168 0.000000833 0.000000864 39 1 -0.000000126 0.000001211 0.000000277 40 1 0.000000147 -0.000000813 -0.000000269 41 1 -0.000000192 0.000001407 0.000000267 42 1 0.000000103 -0.000001319 0.000001354 43 1 0.000000265 -0.000001573 -0.000000976 44 1 -0.000000244 0.000000421 0.000002630 45 1 0.000000163 -0.000001022 -0.000000909 46 1 -0.000000215 0.000000907 -0.000000263 47 1 0.000000029 -0.000000386 -0.000000640 48 1 -0.000000265 0.000001539 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002630 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000090 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 86 DE= 1.05D-11 DEPred=-2.62D-11 R=-3.99D-01 Trust test=-3.99D-01 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00126 0.00275 0.00289 0.00358 0.00518 Eigenvalues --- 0.00577 0.00973 0.01302 0.01428 0.01489 Eigenvalues --- 0.01798 0.01919 0.01973 0.02053 0.02063 Eigenvalues --- 0.02126 0.02131 0.02153 0.02163 0.02174 Eigenvalues --- 0.02185 0.02195 0.02202 0.02227 0.02236 Eigenvalues --- 0.02246 0.02264 0.02269 0.02292 0.02413 Eigenvalues --- 0.02482 0.02516 0.02608 0.02889 0.03892 Eigenvalues --- 0.04841 0.04910 0.05522 0.05608 0.05684 Eigenvalues --- 0.05693 0.05848 0.06200 0.06537 0.06706 Eigenvalues --- 0.06931 0.08221 0.08350 0.09336 0.12369 Eigenvalues --- 0.14533 0.14865 0.15388 0.15979 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16024 Eigenvalues --- 0.16057 0.16075 0.16203 0.16878 0.17655 Eigenvalues --- 0.17790 0.18764 0.20280 0.22029 0.22212 Eigenvalues --- 0.22744 0.22827 0.23265 0.23990 0.24099 Eigenvalues --- 0.24346 0.24657 0.24851 0.24963 0.25042 Eigenvalues --- 0.25119 0.25834 0.25839 0.26359 0.27129 Eigenvalues --- 0.27407 0.28456 0.29453 0.30451 0.30794 Eigenvalues --- 0.32420 0.33048 0.33666 0.34442 0.34499 Eigenvalues --- 0.34526 0.34580 0.34818 0.34963 0.35198 Eigenvalues --- 0.35399 0.35430 0.35487 0.35514 0.35538 Eigenvalues --- 0.35588 0.35674 0.35714 0.36003 0.36066 Eigenvalues --- 0.36259 0.41263 0.41815 0.42497 0.42854 Eigenvalues --- 0.43041 0.44451 0.44947 0.45627 0.46323 Eigenvalues --- 0.46689 0.47019 0.47518 0.47571 0.47675 Eigenvalues --- 0.48377 0.48865 0.49577 0.50354 0.52763 Eigenvalues --- 0.53236 0.54451 0.55542 0.56702 0.61038 Eigenvalues --- 0.63581 0.67276 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-9.45805094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41221 0.58779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64882 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 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1.91881 -0.00000 -0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 -0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19181 0.00000 -0.00000 0.00000 -0.00000 2.19181 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 -0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 -0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 0.00000 -0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A72 2.10929 -0.00000 -0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14140 D26 0.00789 0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D30 -0.90783 0.00000 -0.00000 0.00000 0.00000 -0.90783 D31 1.25810 0.00000 -0.00000 0.00000 0.00000 1.25810 D32 -2.97603 0.00000 -0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 -0.00000 -0.00000 0.00000 0.00000 -0.81214 D35 1.23691 0.00000 -0.00000 0.00000 0.00000 1.23691 D36 1.18837 0.00000 -0.00000 0.00000 0.00000 1.18838 D37 -2.92889 0.00000 -0.00000 0.00000 0.00000 -2.92888 D38 -0.87983 0.00000 -0.00000 0.00000 0.00000 -0.87983 D39 1.16345 -0.00000 -0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 -0.00000 -0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 -0.00000 -0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 0.00000 -0.00000 -0.00000 -0.00000 -3.06912 D43 1.12959 0.00000 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0.00220 D80 -3.13924 -0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 -0.00000 0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 -0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00000 0.00000 0.00188 D86 -3.13465 -0.00000 0.00001 0.00000 0.00001 -3.13464 D87 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D88 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00177 D89 -3.04045 0.00000 0.00006 0.00000 0.00006 -3.04039 D90 0.10188 0.00000 0.00006 0.00000 0.00006 0.10194 D91 0.10652 0.00000 0.00006 0.00000 0.00006 0.10659 D92 -3.03432 0.00000 0.00006 0.00000 0.00006 -3.03426 D93 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 -0.00000 0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D98 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3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.746320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730758 2.573133 2 9 0 -3.567915 -1.090230 1.752933 3 9 0 -7.014351 -1.105422 -1.411749 4 8 0 -0.869918 0.259110 -1.274031 5 7 0 -2.106300 2.040716 0.703475 6 7 0 1.543500 -1.027872 0.242234 7 7 0 -1.797453 2.734069 -0.414096 8 7 0 -3.462419 3.760861 0.708589 9 7 0 8.630851 0.988220 -1.660690 10 6 0 -1.555183 -0.221021 -0.146507 11 6 0 -0.890260 -1.574984 0.260689 12 6 0 -1.417046 0.802581 1.005371 13 6 0 -3.035684 -0.462143 -0.472676 14 6 0 -0.804281 -2.529811 -0.933115 15 6 0 0.472514 -1.397063 0.874956 16 6 0 -3.968320 -0.881652 0.476793 17 6 0 -3.517376 -0.273635 -1.770356 18 6 0 2.644710 -0.978642 1.067317 19 6 0 -5.305813 -1.104430 0.193782 20 6 0 -4.851179 -0.484633 -2.105993 21 6 0 -3.101077 2.664948 1.355262 22 6 0 2.396620 -1.327565 2.372468 23 6 0 -5.725537 -0.896827 -1.112140 24 6 0 3.938124 -0.566814 0.502325 25 6 0 -2.640831 3.753587 -0.366396 26 6 0 5.121912 -0.608999 1.254150 27 6 0 3.997746 -0.117079 -0.824962 28 6 0 6.328517 -0.209945 0.703451 29 6 0 5.199911 0.283661 -1.386342 30 6 0 6.375429 0.240851 -0.624065 31 6 0 7.618760 0.652846 -1.196232 32 1 0 -1.537152 -2.017066 1.025088 33 1 0 -0.355834 1.022705 1.147667 34 1 0 -1.831614 0.413288 1.935263 35 1 0 -0.144043 -2.117024 -1.697066 36 1 0 -1.793263 -2.690975 -1.369762 37 1 0 -0.407326 -3.496460 -0.612085 38 1 0 -1.048424 1.217784 -1.335579 39 1 0 -2.809549 0.040310 -2.529203 40 1 0 -5.992640 -1.428031 0.966604 41 1 0 -5.212723 -0.335080 -3.117049 42 1 0 -3.517930 2.295166 2.281809 43 1 0 3.079459 -1.364573 3.209117 44 1 0 -2.653848 4.514879 -1.134217 45 1 0 5.107761 -0.963834 2.279560 46 1 0 3.082831 -0.086473 -1.406069 47 1 0 7.238772 -0.247446 1.292407 48 1 0 5.236068 0.631718 -2.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083349 3.611164 6.201719 2.934840 0.000000 6 N 2.562673 5.330353 8.716563 3.127294 4.790617 7 N 5.942572 4.738756 6.553855 2.779430 1.350959 8 N 7.164030 4.963352 6.386921 4.786867 2.190430 9 N 9.355745 12.836770 15.786629 9.536547 11.044611 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680111 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113991 6.389284 2.810447 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251338 9.972928 4.400744 5.641011 19 C 6.530435 2.334832 2.344533 4.867328 4.515375 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965354 3.804923 6.098012 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146335 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627490 11.131509 5.191807 6.585950 25 C 7.083213 5.367831 6.620454 4.021356 2.089085 26 C 4.708440 8.717422 12.435527 6.561047 7.718243 27 C 4.974110 8.051819 11.071921 4.902789 6.652186 28 C 6.082935 9.990779 13.539131 7.479833 8.729926 29 C 6.292520 9.413682 12.293022 6.070918 7.799699 30 C 6.769716 10.309801 13.480323 7.274465 8.771636 31 C 8.195135 11.699469 14.739942 8.498161 10.005591 32 H 2.771162 2.347931 6.063742 3.303351 4.110105 33 H 3.289654 3.892082 7.444151 2.590749 2.073110 34 H 3.410940 2.304030 6.353718 3.353833 2.059436 35 H 4.378511 4.967867 6.950243 2.520291 5.186506 36 H 4.785719 3.932302 5.456693 3.092690 5.175442 37 H 3.819358 4.623048 7.071725 3.841415 5.939488 38 H 5.213691 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866056 40 H 6.931582 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467236 42 H 5.869572 3.426822 6.118114 4.878677 2.132741 43 H 2.448619 6.810530 11.104259 6.191328 6.690765 44 H 8.018337 6.370903 7.118904 4.616657 3.130240 45 H 4.440945 8.692563 12.672466 7.060895 7.972079 46 H 4.900067 7.430965 10.148466 3.970023 5.991843 47 H 6.784565 10.849279 14.532725 8.520215 9.639134 48 H 7.115454 9.891035 12.413440 6.222524 8.099989 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943246 2.255401 0.000000 9 N 7.610276 10.646667 12.631239 0.000000 10 C 3.225517 2.977055 4.497124 10.368717 0.000000 11 C 2.494566 4.454915 5.940358 10.045560 1.562417 12 C 3.563392 2.426982 3.608746 10.397239 1.547147 13 C 4.669054 3.428180 4.405821 11.816216 1.535060 14 C 3.024787 5.381840 7.023777 10.095921 2.552081 15 C 1.297555 4.886784 6.489650 8.870036 2.556955 16 C 5.518746 4.310427 4.675745 12.915277 2.578405 17 C 5.498350 3.720733 4.735541 12.214079 2.547520 18 C 1.376898 5.975920 7.738772 6.866182 4.436942 19 C 6.849912 5.235664 5.228210 14.214389 3.868260 20 C 6.833827 4.748452 5.279654 13.569551 3.843523 21 C 6.037205 2.198828 1.322792 12.228881 3.601932 22 C 2.314201 6.469317 7.936555 7.777844 4.815228 23 C 7.395296 5.394489 5.489154 14.490003 4.333708 24 C 2.452437 6.680756 8.575509 5.396151 5.542290 25 C 6.382900 1.324001 1.353016 11.677897 4.126075 26 C 3.742254 7.863635 9.648007 4.833224 6.833444 27 C 2.826973 6.471645 8.546594 4.835885 5.595188 28 C 4.876281 8.714787 10.565498 3.510770 7.929392 29 C 4.212093 7.477491 9.566380 3.513263 6.886450 30 C 5.070274 8.547294 10.533266 2.592311 7.958391 31 C 6.465507 9.675138 11.665360 1.162981 9.275062 32 H 3.328931 4.971146 6.098464 10.937707 2.144467 33 H 2.938051 2.728762 4.164272 9.415337 2.158745 34 H 4.041618 3.302527 3.920523 11.078113 2.193748 35 H 2.791941 5.283264 7.165774 9.308202 2.826725 36 H 4.061826 5.508577 6.980817 11.058177 2.766534 37 H 3.260293 6.386794 7.984139 10.143992 3.501833 38 H 3.774989 1.925953 4.058723 9.687454 1.934130 39 H 5.269811 3.571323 4.975142 11.512410 2.705360 40 H 7.581441 6.068691 5.778684 15.052822 4.731482 41 H 7.577023 5.328197 5.871609 13.982726 4.713250 42 H 6.389094 3.228093 2.150899 12.839170 4.010024 43 H 3.357817 7.328766 8.678645 7.750394 5.835052 44 H 7.087625 2.103157 2.149015 11.834649 4.960986 45 H 4.105941 8.283251 9.911542 5.634558 7.129683 46 H 2.443906 5.723342 7.881247 5.656883 4.807886 47 H 5.843634 9.667211 11.442153 3.490778 8.910938 48 H 4.841598 7.608354 9.757115 3.495432 7.210168 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836068 4.488340 17 C 3.566566 3.643390 1.396974 3.626595 4.917214 18 C 3.674545 4.435589 5.908064 4.278246 2.220476 19 C 4.441059 4.406572 2.451568 4.854421 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905387 2.535113 3.622752 6.123517 5.431499 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550328 7.042413 5.329564 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169789 6.694207 8.339656 6.602530 4.730933 27 C 5.215049 5.789289 7.050696 5.375169 4.117687 28 C 7.360034 7.817295 9.441140 7.677039 5.977577 29 C 6.577041 7.055047 8.319618 6.646154 5.503325 30 C 7.541239 7.980806 9.438547 7.701968 6.306682 31 C 8.915675 9.301358 10.737034 9.008116 7.717563 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777043 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633998 6.465878 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095844 2.875903 3.927150 6.401565 5.615642 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035294 7.286220 6.982978 45 H 6.358113 6.878727 8.610586 6.908386 4.862726 46 H 4.558421 5.182118 6.200691 4.615541 3.706005 47 H 8.301082 8.723998 10.427179 8.651754 6.875910 48 H 7.039287 7.481999 8.566468 6.976530 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391475 8.154894 2.424832 0.000000 21 C 3.755288 4.310227 6.809753 4.518639 4.996299 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799713 1.470285 9.264696 9.168529 25 C 4.894756 4.354073 7.237850 5.569224 5.086683 26 C 9.127483 9.159552 2.511587 10.493201 10.524664 27 C 8.107858 7.575972 2.480669 9.411106 8.948721 28 C 10.321212 10.152112 3.780704 11.679789 11.530569 29 C 9.427921 8.743520 3.760706 10.714188 10.106067 30 C 10.462555 9.972276 4.273898 11.786860 11.347210 31 C 11.807376 11.189348 5.703208 13.117345 12.554716 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607646 5.471461 5.750348 34 H 2.893013 4.128592 4.767418 4.172084 5.124041 35 H 4.569125 3.844845 4.088382 5.589680 4.998905 36 H 3.378504 2.996093 5.344814 4.159303 3.841983 37 H 4.550116 4.626078 4.298223 5.510571 5.572314 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681454 4.797789 7.083145 4.371914 5.362615 43 H 7.574299 8.336878 2.219292 8.914746 9.587477 44 H 5.783229 4.907160 7.943566 6.353985 5.546866 45 H 9.253754 9.553595 2.745245 10.621334 10.892345 46 H 7.341404 6.612902 2.665625 8.600296 7.974768 47 H 11.254616 11.183735 4.657330 12.621728 12.560744 48 H 9.765429 8.823594 4.628496 10.997375 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065777 8.848586 0.000000 24 C 7.792441 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630088 7.918535 0.000000 26 C 8.851356 3.032192 11.106274 1.402987 9.050885 27 C 7.930091 3.775240 9.758726 1.402678 7.698250 28 C 9.879631 4.415258 12.209357 2.425239 9.864247 29 C 9.060537 4.958139 10.992460 2.425382 8.634693 30 C 9.979888 5.222074 12.164124 2.803843 9.679807 31 C 11.201499 6.627850 13.434241 4.233172 10.749997 32 H 4.947336 4.214903 4.833762 5.688160 6.037780 33 H 3.205686 3.820982 6.133926 4.623971 3.869279 34 H 2.649134 4.593438 5.115243 6.025262 4.136432 35 H 6.397500 4.862028 5.743179 4.889229 6.516802 36 H 6.149963 5.780855 4.329910 6.392618 6.577043 37 H 7.006403 4.633981 5.940666 5.357954 7.590263 38 H 3.680801 5.665399 5.137790 5.606099 3.147280 39 H 4.697104 7.280224 3.374801 7.422254 4.300538 40 H 5.026397 8.506834 2.162106 9.978844 6.313532 41 H 5.784529 9.435142 2.144341 9.843351 5.558589 42 H 1.081201 6.936447 5.155699 8.182312 3.147903 43 H 7.607420 1.080565 9.819369 2.949652 8.467679 44 H 3.133651 8.481640 6.222726 8.482686 1.081334 45 H 9.022605 2.737009 11.352025 2.164310 9.449647 46 H 7.309992 4.035906 8.850447 2.145745 6.970458 47 H 10.742369 5.077364 13.201396 3.408886 10.787329 48 H 9.372511 5.899548 11.143887 3.409092 8.716729 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718988 3.720533 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392071 33 H 5.716598 4.913658 6.811556 6.150910 7.004301 34 H 7.061197 6.471597 8.276080 7.777674 8.598572 35 H 6.222065 4.681321 7.161945 5.866659 7.015299 36 H 7.683696 6.360624 8.741683 7.599554 8.710867 37 H 6.510971 5.556096 7.609428 6.806607 7.744250 38 H 6.936633 5.244657 7.785584 6.317979 7.521586 39 H 8.811551 7.019151 9.696232 8.094245 9.382622 40 H 11.148397 10.234067 12.384018 11.564578 12.581118 41 H 11.224396 9.493889 12.157799 10.573605 11.867263 42 H 9.172629 8.482709 10.281990 9.669656 10.513937 43 H 2.926500 4.321260 4.262382 5.322710 5.304158 44 H 9.613577 8.111373 10.314255 8.924590 10.002770 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320144 3.263549 0.000000 34 H 9.958575 2.611848 1.780343 0.000000 35 H 8.257367 3.059554 4.242082 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479001 4.849972 4.878904 1.774639 38 H 8.686694 4.034336 2.585392 3.458180 3.474122 39 H 10.530984 4.299393 4.528266 4.585513 3.528663 40 H 13.938369 4.494636 6.149185 4.652193 6.463431 41 H 13.012013 5.787590 6.604601 6.125178 5.557265 42 H 11.782184 4.908989 3.592254 2.550534 6.832421 43 H 6.639453 5.148673 4.663679 5.376070 5.918427 44 H 10.974772 6.969643 4.762683 5.188529 7.113231 45 H 4.582565 6.843820 5.922700 7.083073 6.687663 46 H 4.600573 5.566144 4.424507 5.963726 3.823680 47 H 2.673619 8.956555 7.701446 9.117112 8.181578 48 H 2.675608 8.044562 6.640979 8.301186 6.083925 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812333 0.000000 39 H 3.136409 4.685590 2.431613 0.000000 40 H 4.968743 6.161687 6.061820 4.950633 0.000000 41 H 4.505104 6.273834 4.788152 2.502344 4.298725 42 H 6.416389 7.182855 4.510511 5.360226 4.660059 43 H 6.816810 5.595016 6.660500 8.341609 9.345367 44 H 7.260883 8.336727 3.672705 4.689562 7.132963 45 H 7.995292 6.722499 7.465072 9.317526 11.187414 46 H 5.528204 4.943644 4.332820 5.999803 9.475945 47 H 9.728085 8.523262 8.816510 10.754360 13.287972 48 H 7.844789 7.220392 6.403106 8.068157 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240046 0.000000 43 H 10.480482 7.601258 0.000000 44 H 5.831086 4.164493 9.289958 0.000000 45 H 11.663237 9.220826 2.266865 10.095184 0.000000 46 H 8.473810 7.927339 4.788893 7.359064 4.295808 47 H 13.209493 11.097317 4.713983 11.244206 2.455380 48 H 10.516996 10.071914 6.344094 8.886266 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707038294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000296 -0.000001372 -0.000000920 2 9 0.000000188 -0.000001120 -0.000000224 3 9 -0.000000016 0.000000423 -0.000000042 4 8 -0.000000093 0.000000616 0.000000270 5 7 -0.000000080 -0.000000473 0.000001356 6 7 0.000000056 -0.000000089 -0.000000667 7 7 -0.000000103 0.000000176 0.000001479 8 7 -0.000000125 -0.000000702 0.000002355 9 7 -0.000000137 0.000001280 -0.000000050 10 6 -0.000000021 0.000000008 -0.000000032 11 6 0.000000097 -0.000000225 -0.000000763 12 6 0.000000047 -0.000000687 0.000000578 13 6 0.000000012 0.000000102 0.000000080 14 6 0.000000047 0.000000475 -0.000001242 15 6 0.000000069 -0.000000419 -0.000000697 16 6 0.000000035 -0.000000433 -0.000000237 17 6 -0.000000113 0.000000778 0.000000142 18 6 0.000000188 -0.000000451 -0.000000638 19 6 0.000000053 -0.000000359 -0.000000188 20 6 -0.000000122 0.000000891 0.000000128 21 6 -0.000000164 -0.000000713 0.000001709 22 6 0.000000175 -0.000001147 -0.000000794 23 6 -0.000000083 0.000000294 0.000000032 24 6 0.000000077 -0.000000080 -0.000000569 25 6 -0.000000170 0.000000066 0.000002289 26 6 0.000000070 -0.000000435 -0.000000619 27 6 -0.000000026 0.000000605 -0.000000285 28 6 0.000000090 -0.000000052 -0.000000561 29 6 -0.000000076 0.000000963 -0.000000150 30 6 -0.000000028 0.000000643 -0.000000329 31 6 -0.000000248 0.000000948 -0.000000071 32 1 0.000000160 -0.000000631 -0.000000906 33 1 0.000000062 -0.000000625 0.000000619 34 1 0.000000106 -0.000001120 0.000000418 35 1 -0.000000033 0.000000883 -0.000001061 36 1 0.000000032 0.000000641 -0.000001254 37 1 0.000000118 0.000000301 -0.000001787 38 1 -0.000000161 0.000000672 0.000000774 39 1 -0.000000184 0.000001214 0.000000266 40 1 0.000000141 -0.000000801 -0.000000296 41 1 -0.000000208 0.000001413 0.000000234 42 1 0.000000078 -0.000001397 0.000001493 43 1 0.000000284 -0.000001576 -0.000000902 44 1 -0.000000289 0.000000466 0.000002644 45 1 0.000000206 -0.000000980 -0.000000821 46 1 -0.000000099 0.000000880 -0.000000215 47 1 0.000000098 -0.000000356 -0.000000585 48 1 -0.000000205 0.000001505 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000721 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 0.000000026 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 87 DE= 3.37D-11 DEPred=-3.75D-11 R=-8.98D-01 Trust test=-8.98D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00109 0.00227 0.00298 0.00351 0.00532 Eigenvalues --- 0.00597 0.00974 0.01292 0.01430 0.01490 Eigenvalues --- 0.01798 0.01921 0.01985 0.02054 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02174 Eigenvalues --- 0.02185 0.02197 0.02202 0.02228 0.02237 Eigenvalues --- 0.02245 0.02264 0.02269 0.02293 0.02415 Eigenvalues --- 0.02480 0.02513 0.02605 0.02890 0.03895 Eigenvalues --- 0.04878 0.04925 0.05524 0.05611 0.05687 Eigenvalues --- 0.05695 0.05844 0.06189 0.06545 0.06708 Eigenvalues --- 0.06933 0.08240 0.08359 0.09353 0.12488 Eigenvalues --- 0.14702 0.15017 0.15438 0.15980 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16022 Eigenvalues --- 0.16058 0.16076 0.16213 0.16885 0.17727 Eigenvalues --- 0.17807 0.18781 0.20197 0.22030 0.22191 Eigenvalues --- 0.22727 0.22876 0.23298 0.24018 0.24102 Eigenvalues --- 0.24395 0.24661 0.24832 0.24962 0.25036 Eigenvalues --- 0.25127 0.25823 0.25844 0.26431 0.27160 Eigenvalues --- 0.27414 0.28478 0.29440 0.30403 0.30899 Eigenvalues --- 0.32423 0.33090 0.33623 0.34443 0.34498 Eigenvalues --- 0.34536 0.34575 0.34814 0.35012 0.35222 Eigenvalues --- 0.35397 0.35430 0.35486 0.35510 0.35549 Eigenvalues --- 0.35588 0.35668 0.35732 0.36017 0.36076 Eigenvalues --- 0.36261 0.41286 0.41888 0.42438 0.42856 Eigenvalues --- 0.43117 0.44523 0.44991 0.45635 0.46324 Eigenvalues --- 0.46666 0.47087 0.47534 0.47580 0.47719 Eigenvalues --- 0.48397 0.48905 0.49681 0.50361 0.52650 Eigenvalues --- 0.53222 0.54497 0.55666 0.56725 0.61057 Eigenvalues --- 0.63582 0.67367 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.09638119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74463 0.25537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 -0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 -0.00000 0.00000 -0.00000 1.89177 A36 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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 0.000016 0.000004 NO Predicted change in Energy=-5.259597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730742 2.573135 2 9 0 -3.567917 -1.090236 1.752929 3 9 0 -7.014345 -1.105429 -1.411761 4 8 0 -0.869917 0.259123 -1.274024 5 7 0 -2.106311 2.040717 0.703486 6 7 0 1.543503 -1.027868 0.242233 7 7 0 -1.797465 2.734076 -0.414081 8 7 0 -3.462442 3.760852 0.708602 9 7 0 8.630861 0.988188 -1.660702 10 6 0 -1.555183 -0.221014 -0.146504 11 6 0 -0.890257 -1.574977 0.260689 12 6 0 -1.417052 0.802584 1.005378 13 6 0 -3.035683 -0.462140 -0.472677 14 6 0 -0.804276 -2.529801 -0.933118 15 6 0 0.472516 -1.397055 0.874956 16 6 0 -3.968320 -0.881655 0.476788 17 6 0 -3.517373 -0.273629 -1.770358 18 6 0 2.644713 -0.978636 1.067317 19 6 0 -5.305811 -1.104436 0.193774 20 6 0 -4.851174 -0.484630 -2.105999 21 6 0 -3.101096 2.664939 1.355272 22 6 0 2.396621 -1.327551 2.372469 23 6 0 -5.725533 -0.896830 -1.112149 24 6 0 3.938128 -0.566813 0.502323 25 6 0 -2.640850 3.753589 -0.366380 26 6 0 5.121913 -0.608983 1.254154 27 6 0 3.997755 -0.117102 -0.824971 28 6 0 6.328519 -0.209937 0.703452 29 6 0 5.199921 0.283630 -1.386354 30 6 0 6.375436 0.240835 -0.624072 31 6 0 7.618768 0.652822 -1.196242 32 1 0 -1.537149 -2.017063 1.025087 33 1 0 -0.355841 1.022712 1.147677 34 1 0 -1.831620 0.413285 1.935269 35 1 0 -0.144040 -2.117009 -1.697068 36 1 0 -1.793258 -2.690967 -1.369764 37 1 0 -0.407318 -3.496449 -0.612091 38 1 0 -1.048427 1.217797 -1.335569 39 1 0 -2.809545 0.040321 -2.529202 40 1 0 -5.992639 -1.428043 0.966593 41 1 0 -5.212715 -0.335074 -3.117054 42 1 0 -3.517950 2.295150 2.281815 43 1 0 3.079460 -1.364557 3.209120 44 1 0 -2.653868 4.514884 -1.134197 45 1 0 5.107759 -0.963799 2.279570 46 1 0 3.082841 -0.086507 -1.406083 47 1 0 7.238773 -0.247426 1.292412 48 1 0 5.236081 0.631669 -2.413301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083341 3.611161 6.201718 2.934841 0.000000 6 N 2.562674 5.330357 8.716564 3.127296 4.790628 7 N 5.942564 4.738755 6.553855 2.779431 1.350959 8 N 7.164022 4.963345 6.386912 4.786867 2.190430 9 N 9.355745 12.836779 15.786630 9.536553 11.044640 10 C 3.867713 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680103 2.961050 6.388487 2.406321 1.448858 13 C 5.016752 2.372994 4.138292 2.419280 2.917428 14 C 3.915050 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472568 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400744 5.641019 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965347 3.804917 6.098005 4.204676 1.343158 22 C 1.713465 6.001322 10.145739 5.146331 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627496 11.131509 5.191809 6.585965 25 C 7.083205 5.367827 6.620449 4.021356 2.089085 26 C 4.708441 8.717427 12.435527 6.561045 7.718249 27 C 4.974110 8.051829 11.071922 4.902798 6.652217 28 C 6.082935 9.990785 13.539131 7.479834 8.729938 29 C 6.292521 9.413692 12.293024 6.070927 7.799732 30 C 6.769716 10.309809 13.480324 7.274470 8.771660 31 C 8.195135 11.699478 14.739943 8.498166 10.005618 32 H 2.771163 2.347931 6.063744 3.303352 4.110103 33 H 3.289646 3.892083 7.444151 2.590748 2.073110 34 H 3.410933 2.304030 6.353720 3.353833 2.059436 35 H 4.378515 4.967864 6.950237 2.520292 5.186507 36 H 4.785722 3.932298 5.456688 3.092694 5.175442 37 H 3.819364 4.623047 7.071722 3.841416 5.939488 38 H 5.213684 4.605830 6.402762 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320669 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869565 3.426814 6.118106 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191324 6.690763 44 H 8.018329 6.370899 7.118899 4.616658 3.130240 45 H 4.440945 8.692565 12.672466 7.060891 7.972074 46 H 4.900067 7.430977 10.148468 3.970038 5.991883 47 H 6.784565 10.849283 14.532725 8.520213 9.639141 48 H 7.115455 9.891047 12.413442 6.222537 8.100031 6 7 8 9 10 6 N 0.000000 7 N 5.073957 0.000000 8 N 6.943258 2.255401 0.000000 9 N 7.610275 10.646697 12.631281 0.000000 10 C 3.225521 2.977055 4.497121 10.368725 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563402 2.426982 3.608746 10.397259 1.547147 13 C 4.669056 3.428180 4.405815 11.816222 1.535060 14 C 3.024784 5.381842 7.023774 10.095912 2.552081 15 C 1.297555 4.886786 6.489651 8.870036 2.556955 16 C 5.518749 4.310426 4.675737 12.915283 2.578404 17 C 5.498351 3.720734 4.735535 12.214082 2.547520 18 C 1.376899 5.975927 7.738783 6.866182 4.436944 19 C 6.849913 5.235662 5.228201 14.214394 3.868260 20 C 6.833827 4.748451 5.279646 13.569552 3.843523 21 C 6.037216 2.198828 1.322792 12.228917 3.601930 22 C 2.314201 6.469315 7.936556 7.777845 4.815226 23 C 7.395297 5.394488 5.489145 14.490006 4.333707 24 C 2.452437 6.680770 8.575528 5.396151 5.542294 25 C 6.382911 1.324001 1.353016 11.677935 4.126074 26 C 3.742254 7.863640 9.648017 4.833224 6.833445 27 C 2.826973 6.471678 8.546632 4.835885 5.595198 28 C 4.876281 8.714798 10.565516 3.510770 7.929395 29 C 4.212092 7.477527 9.566423 3.513263 6.886460 30 C 5.070274 8.547319 10.533299 2.592311 7.958398 31 C 6.465507 9.675166 11.665398 1.162981 9.275070 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938063 2.728761 4.164273 9.415360 2.158745 34 H 4.041627 3.302527 3.920523 11.078132 2.193748 35 H 2.791938 5.283266 7.165772 9.308193 2.826725 36 H 4.061823 5.508579 6.980813 11.058168 2.766534 37 H 3.260285 6.386796 7.984136 10.143975 3.501833 38 H 3.774994 1.925954 4.058723 9.687469 1.934129 39 H 5.269811 3.571324 4.975138 11.512412 2.705360 40 H 7.581443 6.068689 5.778675 15.052827 4.731482 41 H 7.577022 5.328197 5.871602 13.982725 4.713250 42 H 6.389104 3.228093 2.150899 12.839206 4.010021 43 H 3.357817 7.328763 8.678645 7.750395 5.835050 44 H 7.087636 2.103157 2.149015 11.834690 4.960986 45 H 4.105943 8.283245 9.911539 5.634558 7.129681 46 H 2.443905 5.723386 7.881294 5.656883 4.807900 47 H 5.843634 9.667216 11.442165 3.490778 8.910939 48 H 4.841597 7.608401 9.757171 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674546 4.435596 5.908066 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854418 5.825693 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123515 5.431501 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550340 7.042416 5.329560 3.583102 25 C 5.643705 3.476756 4.235512 6.570783 6.145168 26 C 6.169790 6.694212 8.339657 6.602531 4.730934 27 C 5.215048 5.789312 7.050703 5.375157 4.117686 28 C 7.360035 7.817304 9.441142 7.677037 5.977577 29 C 6.577040 7.055072 8.319624 6.646142 5.503325 30 C 7.541239 7.980824 9.438552 7.701961 6.306682 31 C 8.915675 9.301377 10.737039 9.008107 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090500 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927144 6.401560 5.615643 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035291 7.286220 6.982979 45 H 6.358114 6.878723 8.610584 6.908392 4.862728 46 H 4.558419 5.182149 6.200700 4.615524 3.706005 47 H 8.301083 8.724002 10.427180 8.651754 6.875910 48 H 7.039285 7.482030 8.566476 6.976514 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755281 4.310223 6.809763 4.518632 4.996293 22 C 6.656193 7.297197 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264699 9.168529 25 C 4.894752 4.354070 7.237859 5.569219 5.086679 26 C 9.127485 9.159552 2.511588 10.493203 10.524664 27 C 8.107865 7.575975 2.480669 9.411111 8.948723 28 C 10.321215 10.152112 3.780704 11.679792 11.530568 29 C 9.427929 8.743524 3.760706 10.714194 10.106068 30 C 10.462561 9.972277 4.273898 11.786864 11.347210 31 C 11.807382 11.189350 5.703208 13.117349 12.554716 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893014 4.128593 4.767425 4.172085 5.124042 35 H 4.569121 3.844841 4.088381 5.589675 4.998899 36 H 3.378500 2.996093 5.344813 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027172 2.917033 4.923156 5.084975 4.237062 39 H 3.350937 1.084173 6.612272 3.867353 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681446 4.797784 7.083156 4.371904 5.362608 43 H 7.574301 8.336877 2.219293 8.914748 9.587476 44 H 5.783225 4.907157 7.943575 6.353980 5.546863 45 H 9.253755 9.553593 2.745246 10.621335 10.892344 46 H 7.341413 6.612907 2.665625 8.600303 7.974771 47 H 11.254618 11.183734 4.657330 12.621730 12.560743 48 H 9.765438 8.823599 4.628496 10.997381 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065771 8.848586 0.000000 24 C 7.792459 2.540160 9.803152 0.000000 25 C 2.088318 7.661292 5.630084 7.918552 0.000000 26 C 8.851365 3.032192 11.106275 1.402987 9.050892 27 C 7.930126 3.775241 9.758729 1.402679 7.698287 28 C 9.879647 4.415258 12.209358 2.425239 9.864262 29 C 9.060576 4.958140 10.992463 2.425382 8.634735 30 C 9.979917 5.222075 12.164126 2.803843 9.679838 31 C 11.201533 6.627850 13.434243 4.233172 10.750032 32 H 4.947332 4.214903 4.833763 5.688160 6.037778 33 H 3.205687 3.820981 6.133926 4.623986 3.869280 34 H 2.649134 4.593438 5.115244 6.025273 4.136432 35 H 6.397498 4.862030 5.743173 4.889225 6.516802 36 H 6.149958 5.780856 4.329906 6.392615 6.577043 37 H 7.006401 4.633982 5.940664 5.357946 7.590262 38 H 3.680801 5.665396 5.137790 5.606106 3.147281 39 H 4.697101 7.280221 3.374801 7.422254 4.300536 40 H 5.026389 8.506837 2.162106 9.978848 6.313527 41 H 5.784524 9.435141 2.144341 9.843350 5.558585 42 H 1.081201 6.936450 5.155691 8.182330 3.147902 43 H 7.607421 1.080565 9.819370 2.949653 8.467677 44 H 3.133651 8.481639 6.222721 8.482704 1.081334 45 H 9.022603 2.737008 11.352025 2.164310 9.449642 46 H 7.310035 4.035907 8.850451 2.145745 6.970506 47 H 10.742379 5.077364 13.201397 3.408886 10.787338 48 H 9.372559 5.899549 11.143891 3.409092 8.716783 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516406 8.392070 33 H 5.716603 4.913686 6.811566 6.150939 7.004322 34 H 7.061201 6.471618 8.276089 7.777696 8.598589 35 H 6.222067 4.681308 7.161944 5.866646 7.015292 36 H 7.683696 6.360614 8.741682 7.599544 8.710860 37 H 6.510970 5.556075 7.609423 6.806586 7.744236 38 H 6.936634 5.244676 7.785588 6.317999 7.521598 39 H 8.811549 7.019153 9.696231 8.094248 9.382622 40 H 11.148400 10.234073 12.384021 11.564584 12.581123 41 H 11.224394 9.493889 12.157797 10.573605 11.867262 42 H 9.172639 8.482742 10.282006 9.669693 10.513966 43 H 2.926500 4.321261 4.262383 5.322712 5.304159 44 H 9.613584 8.111411 10.314270 8.924634 10.002802 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320166 3.263548 0.000000 34 H 9.958593 2.611846 1.780344 0.000000 35 H 8.257359 3.059554 4.242085 4.737530 0.000000 36 H 9.989858 2.501010 4.711166 4.534435 1.776647 37 H 9.054046 2.479002 4.849974 4.878904 1.774639 38 H 8.686708 4.034336 2.585391 3.458181 3.474123 39 H 10.530985 4.299394 4.528266 4.585515 3.528660 40 H 13.938374 4.494637 6.149185 4.652194 6.463426 41 H 13.012011 5.787591 6.604600 6.125180 5.557259 42 H 11.782217 4.908984 3.592256 2.550533 6.832418 43 H 6.639454 5.148673 4.663677 5.376069 5.918430 44 H 10.974809 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843821 5.922696 7.083070 6.687670 46 H 4.600573 5.566142 4.424544 5.963753 3.823660 47 H 2.673619 8.956555 7.701452 9.117117 8.181580 48 H 2.675608 8.044560 6.641015 8.301214 6.083907 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431613 0.000000 40 H 4.968737 6.161685 6.061819 4.950633 0.000000 41 H 4.505102 6.273832 4.788151 2.502343 4.298725 42 H 6.416382 7.182850 4.510510 5.360222 4.660049 43 H 6.816811 5.595018 6.660495 8.341606 9.345370 44 H 7.260883 8.336728 3.672706 4.689561 7.132958 45 H 7.995298 6.722506 7.465067 9.317523 11.187416 46 H 5.528189 4.943616 4.332847 5.999808 9.475951 47 H 9.728086 8.523261 8.816510 10.754358 13.287975 48 H 7.844775 7.220365 6.403132 8.068161 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601261 0.000000 44 H 5.831082 4.164493 9.289955 0.000000 45 H 11.663234 9.220825 2.266863 10.095178 0.000000 46 H 8.473811 7.927379 4.788895 7.359114 4.295808 47 H 13.209490 11.097329 4.713983 11.244215 2.455380 48 H 10.516997 10.071959 6.344096 8.886325 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704331760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3075. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3075. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000232 -0.000001311 -0.000000966 2 9 0.000000147 -0.000001090 -0.000000368 3 9 -0.000000091 0.000000412 -0.000000040 4 8 -0.000000117 0.000000636 0.000000211 5 7 -0.000000090 -0.000000571 0.000001381 6 7 0.000000078 -0.000000037 -0.000000610 7 7 -0.000000144 0.000000100 0.000001660 8 7 -0.000000089 -0.000000486 0.000002250 9 7 -0.000000154 0.000001292 -0.000000034 10 6 0.000000007 -0.000000028 0.000000133 11 6 0.000000070 -0.000000141 -0.000000708 12 6 0.000000009 -0.000000552 0.000000563 13 6 -0.000000039 0.000000121 -0.000000065 14 6 0.000000074 0.000000431 -0.000001254 15 6 0.000000174 -0.000000518 -0.000000711 16 6 0.000000095 -0.000000494 0.000000021 17 6 -0.000000127 0.000000767 0.000000155 18 6 -0.000000005 -0.000000474 -0.000000676 19 6 0.000000087 -0.000000354 -0.000000130 20 6 -0.000000152 0.000000878 0.000000157 21 6 0.000000086 -0.000000954 0.000001649 22 6 0.000000280 -0.000001184 -0.000000816 23 6 0.000000015 0.000000350 -0.000000129 24 6 0.000000093 -0.000000103 -0.000000468 25 6 -0.000000306 0.000000142 0.000002231 26 6 0.000000223 -0.000000437 -0.000000637 27 6 -0.000000098 0.000000648 -0.000000356 28 6 0.000000029 -0.000000079 -0.000000568 29 6 0.000000006 0.000000992 -0.000000140 30 6 0.000000003 0.000000627 -0.000000251 31 6 -0.000000238 0.000000945 -0.000000099 32 1 0.000000155 -0.000000626 -0.000000925 33 1 0.000000014 -0.000000633 0.000000624 34 1 0.000000124 -0.000001140 0.000000385 35 1 -0.000000022 0.000000896 -0.000001070 36 1 0.000000018 0.000000644 -0.000001260 37 1 0.000000112 0.000000304 -0.000001783 38 1 -0.000000133 0.000000664 0.000000764 39 1 -0.000000178 0.000001205 0.000000283 40 1 0.000000116 -0.000000809 -0.000000286 41 1 -0.000000208 0.000001409 0.000000252 42 1 0.000000035 -0.000001396 0.000001536 43 1 0.000000292 -0.000001568 -0.000000898 44 1 -0.000000282 0.000000469 0.000002636 45 1 0.000000179 -0.000000993 -0.000000843 46 1 -0.000000119 0.000000887 -0.000000208 47 1 0.000000066 -0.000000365 -0.000000615 48 1 -0.000000226 0.000001528 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002636 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000025 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 88 DE= -4.46D-11 DEPred=-5.26D-12 R= 8.47D+00 Trust test= 8.47D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00114 0.00273 0.00291 0.00360 0.00517 Eigenvalues --- 0.00572 0.00972 0.01293 0.01428 0.01490 Eigenvalues --- 0.01799 0.01918 0.01974 0.02053 0.02063 Eigenvalues --- 0.02126 0.02131 0.02154 0.02163 0.02174 Eigenvalues --- 0.02185 0.02196 0.02202 0.02227 0.02236 Eigenvalues --- 0.02245 0.02264 0.02269 0.02292 0.02407 Eigenvalues --- 0.02480 0.02514 0.02607 0.02889 0.03888 Eigenvalues --- 0.04849 0.04913 0.05522 0.05608 0.05685 Eigenvalues --- 0.05695 0.05849 0.06201 0.06538 0.06707 Eigenvalues --- 0.06927 0.08216 0.08354 0.09339 0.12390 Eigenvalues --- 0.14560 0.14890 0.15455 0.15980 0.16001 Eigenvalues --- 0.16002 0.16005 0.16006 0.16010 0.16022 Eigenvalues --- 0.16060 0.16082 0.16203 0.16876 0.17699 Eigenvalues --- 0.17794 0.18783 0.20274 0.22031 0.22241 Eigenvalues --- 0.22739 0.22911 0.23263 0.23995 0.24105 Eigenvalues --- 0.24375 0.24659 0.24855 0.24964 0.25047 Eigenvalues --- 0.25120 0.25820 0.25841 0.26397 0.27160 Eigenvalues --- 0.27416 0.28474 0.29451 0.30454 0.30819 Eigenvalues --- 0.32408 0.33084 0.33682 0.34443 0.34497 Eigenvalues --- 0.34541 0.34562 0.34818 0.34946 0.35196 Eigenvalues --- 0.35398 0.35430 0.35487 0.35510 0.35540 Eigenvalues --- 0.35588 0.35669 0.35727 0.36009 0.36072 Eigenvalues --- 0.36294 0.41279 0.41869 0.42470 0.42852 Eigenvalues --- 0.43112 0.44590 0.44955 0.45625 0.46306 Eigenvalues --- 0.46675 0.47038 0.47524 0.47579 0.47697 Eigenvalues --- 0.48383 0.48892 0.49683 0.50350 0.52548 Eigenvalues --- 0.53252 0.54458 0.55567 0.56708 0.61047 Eigenvalues --- 0.63597 0.67345 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.75163779D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14005519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 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0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.177025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730750 2.573138 2 9 0 -3.567916 -1.090226 1.752935 3 9 0 -7.014350 -1.105426 -1.411750 4 8 0 -0.869917 0.259108 -1.274030 5 7 0 -2.106300 2.040717 0.703471 6 7 0 1.543500 -1.027872 0.242236 7 7 0 -1.797452 2.734069 -0.414100 8 7 0 -3.462421 3.760861 0.708580 9 7 0 8.630849 0.988222 -1.660691 10 6 0 -1.555182 -0.221021 -0.146506 11 6 0 -0.890260 -1.574983 0.260694 12 6 0 -1.417046 0.802583 1.005370 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804281 -2.529813 -0.933109 15 6 0 0.472514 -1.397061 0.874960 16 6 0 -3.968321 -0.881651 0.476793 17 6 0 -3.517375 -0.273639 -1.770356 18 6 0 2.644710 -0.978641 1.067318 19 6 0 -5.305813 -1.104430 0.193782 20 6 0 -4.851177 -0.484638 -2.105994 21 6 0 -3.101080 2.664949 1.355255 22 6 0 2.396621 -1.327559 2.372470 23 6 0 -5.725536 -0.896830 -1.112141 24 6 0 3.938124 -0.566814 0.502325 25 6 0 -2.640831 3.753587 -0.366404 26 6 0 5.121916 -0.609023 1.254142 27 6 0 3.997742 -0.117055 -0.824954 28 6 0 6.328521 -0.209968 0.703442 29 6 0 5.199906 0.283686 -1.386334 30 6 0 6.375429 0.240852 -0.624065 31 6 0 7.618758 0.652847 -1.196233 32 1 0 -1.537153 -2.017064 1.025093 33 1 0 -0.355834 1.022707 1.147667 34 1 0 -1.831615 0.413291 1.935263 35 1 0 -0.144043 -2.117027 -1.697060 36 1 0 -1.793263 -2.690978 -1.369755 37 1 0 -0.407326 -3.496461 -0.612077 38 1 0 -1.048423 1.217782 -1.335580 39 1 0 -2.809547 0.040305 -2.529204 40 1 0 -5.992641 -1.428030 0.966604 41 1 0 -5.212720 -0.335087 -3.117050 42 1 0 -3.517935 2.295168 2.281802 43 1 0 3.079460 -1.364562 3.209120 44 1 0 -2.653846 4.514877 -1.134226 45 1 0 5.107769 -0.963879 2.279544 46 1 0 3.082822 -0.086432 -1.406055 47 1 0 7.238780 -0.247489 1.292391 48 1 0 5.236059 0.631761 -2.413269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083348 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330353 8.716563 3.127293 4.790618 7 N 5.942570 4.738757 6.553857 2.779430 1.350959 8 N 7.164029 4.963351 6.386920 4.786866 2.190430 9 N 9.355744 12.836770 15.786627 9.536545 11.044609 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680110 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400743 5.641012 19 C 6.530437 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965354 3.804922 6.098010 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146334 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627491 11.131508 5.191806 6.585951 25 C 7.083211 5.367831 6.620455 4.021356 2.089085 26 C 4.708440 8.717427 12.435528 6.561050 7.718256 27 C 4.974109 8.051816 11.071918 4.902782 6.652172 28 C 6.082935 9.990783 13.539131 7.479836 8.729937 29 C 6.292519 9.413679 12.293019 6.070912 7.799686 30 C 6.769715 10.309801 13.480322 7.274464 8.771636 31 C 8.195134 11.699469 14.739940 8.498159 10.005590 32 H 2.771163 2.347931 6.063742 3.303351 4.110104 33 H 3.289653 3.892083 7.444152 2.590749 2.073110 34 H 3.410939 2.304030 6.353719 3.353833 2.059437 35 H 4.378511 4.967866 6.950241 2.520291 5.186506 36 H 4.785719 3.932301 5.456692 3.092691 5.175442 37 H 3.819358 4.623048 7.071724 3.841415 5.939488 38 H 5.213689 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869573 3.426820 6.118111 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191326 6.690763 44 H 8.018335 6.370903 7.118906 4.616656 3.130240 45 H 4.440945 8.692571 12.672468 7.060901 7.972102 46 H 4.900066 7.430958 10.148461 3.970010 5.991816 47 H 6.784565 10.849285 14.532727 8.520219 9.639152 48 H 7.115454 9.891030 12.413435 6.222514 8.099968 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943247 2.255401 0.000000 9 N 7.610276 10.646663 12.631237 0.000000 10 C 3.225517 2.977055 4.497123 10.368716 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563394 2.426982 3.608746 10.397238 1.547147 13 C 4.669054 3.428181 4.405819 11.816215 1.535060 14 C 3.024787 5.381841 7.023776 10.095921 2.552081 15 C 1.297555 4.886784 6.489650 8.870036 2.556955 16 C 5.518746 4.310429 4.675744 12.915276 2.578405 17 C 5.498349 3.720735 4.735539 12.214077 2.547520 18 C 1.376899 5.975920 7.738774 6.866181 4.436942 19 C 6.849911 5.235665 5.228208 14.214387 3.868260 20 C 6.833826 4.748454 5.279652 13.569548 3.843523 21 C 6.037207 2.198828 1.322792 12.228880 3.601931 22 C 2.314201 6.469316 7.936556 7.777843 4.815228 23 C 7.395295 5.394491 5.489153 14.490001 4.333708 24 C 2.452437 6.680755 8.575510 5.396151 5.542289 25 C 6.382900 1.324002 1.353016 11.677893 4.126075 26 C 3.742253 7.863647 9.648024 4.833224 6.833448 27 C 2.826975 6.471628 8.546577 4.835885 5.595182 28 C 4.876280 8.714797 10.565512 3.510769 7.929395 29 C 4.212094 7.477475 9.566364 3.513263 6.886445 30 C 5.070274 8.547291 10.533266 2.592311 7.958391 31 C 6.465507 9.675134 11.665359 1.162981 9.275061 32 H 3.328931 4.971146 6.098463 10.937708 2.144467 33 H 2.938052 2.728761 4.164272 9.415336 2.158745 34 H 4.041620 3.302527 3.920523 11.078113 2.193748 35 H 2.791940 5.283264 7.165773 9.308202 2.826725 36 H 4.061825 5.508578 6.980816 11.058177 2.766534 37 H 3.260291 6.386794 7.984138 10.143993 3.501833 38 H 3.774988 1.925953 4.058722 9.687451 1.934130 39 H 5.269810 3.571325 4.975140 11.512408 2.705359 40 H 7.581441 6.068692 5.778683 15.052821 4.731482 41 H 7.577022 5.328200 5.871608 13.982723 4.713250 42 H 6.389096 3.228093 2.150899 12.839171 4.010023 43 H 3.357817 7.328763 8.678644 7.750392 5.835051 44 H 7.087625 2.103157 2.149015 11.834645 4.960986 45 H 4.105939 8.283273 9.911572 5.634558 7.129690 46 H 2.443908 5.723310 7.881215 5.656883 4.807875 47 H 5.843633 9.667228 11.442177 3.490778 8.910943 48 H 4.841600 7.608328 9.757088 3.495431 7.210161 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622751 6.123516 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550329 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169788 6.694218 8.339659 6.602523 4.730933 27 C 5.215050 5.789279 7.050692 5.375176 4.117687 28 C 7.360033 7.817303 9.441142 7.677033 5.977577 29 C 6.577042 7.055038 8.319614 6.646160 5.503326 30 C 7.541239 7.980806 9.438546 7.701968 6.306682 31 C 8.915675 9.301357 10.737033 9.008116 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358110 6.878744 8.610590 6.908373 4.862725 46 H 4.558423 5.182098 6.200683 4.615556 3.706007 47 H 8.301081 8.724011 10.427183 8.651745 6.875909 48 H 7.039289 7.481984 8.566461 6.976541 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310226 6.809755 4.518637 4.996297 22 C 6.656193 7.297198 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264696 9.168528 25 C 4.894757 4.354073 7.237851 5.569225 5.086684 26 C 9.127486 9.159554 2.511587 10.493204 10.524665 27 C 8.107854 7.575967 2.480669 9.411103 8.948717 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427918 8.743516 3.760706 10.714185 10.106063 30 C 10.462555 9.972274 4.273898 11.786859 11.347207 31 C 11.807375 11.189346 5.703207 13.117344 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607647 5.471462 5.750348 34 H 2.893013 4.128593 4.767419 4.172084 5.124041 35 H 4.569124 3.844844 4.088381 5.589679 4.998903 36 H 3.378503 2.996093 5.344814 4.159302 3.841982 37 H 4.550115 4.626078 4.298222 5.510571 5.572313 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681451 4.797786 7.083148 4.371910 5.362612 43 H 7.574300 8.336878 2.219292 8.914748 9.587477 44 H 5.783229 4.907161 7.943565 6.353986 5.546868 45 H 9.253760 9.553598 2.745244 10.621339 10.892347 46 H 7.341397 6.612894 2.665625 8.600291 7.974762 47 H 11.254620 11.183737 4.657330 12.621731 12.560745 48 H 9.765423 8.823587 4.628496 10.997370 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065776 8.848586 0.000000 24 C 7.792444 2.540159 9.803150 0.000000 25 C 2.088318 7.661292 5.630089 7.918535 0.000000 26 C 8.851372 3.032192 11.106276 1.402987 9.050899 27 C 7.930078 3.775239 9.758722 1.402679 7.698232 28 C 9.879645 4.415258 12.209358 2.425239 9.864259 29 C 9.060525 4.958138 10.992456 2.425382 8.634676 30 C 9.979888 5.222074 12.164123 2.803842 9.679805 31 C 11.201499 6.627849 13.434239 4.233171 10.749994 32 H 4.947335 4.214904 4.833762 5.688161 6.037779 33 H 3.205686 3.820982 6.133926 4.623973 3.869279 34 H 2.649135 4.593439 5.115244 6.025264 4.136433 35 H 6.397499 4.862027 5.743177 4.889228 6.516802 36 H 6.149961 5.780855 4.329908 6.392618 6.577043 37 H 7.006402 4.633980 5.940665 5.357953 7.590262 38 H 3.680800 5.665398 5.137791 5.606098 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026396 8.506836 2.162106 9.978845 6.313533 41 H 5.784527 9.435142 2.144341 9.843349 5.558590 42 H 1.081201 6.936450 5.155696 8.182316 3.147903 43 H 7.607421 1.080565 9.819370 2.949652 8.467677 44 H 3.133651 8.481639 6.222728 8.482685 1.081334 45 H 9.022633 2.737010 11.352027 2.164310 9.449673 46 H 7.309964 4.035905 8.850441 2.145746 6.970425 47 H 10.742391 5.077365 13.201399 3.408886 10.787350 48 H 9.372488 5.899547 11.143882 3.409092 8.716700 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076997 7.516409 8.392071 33 H 5.716610 4.913646 6.811566 6.150900 7.004301 34 H 7.061207 6.471589 8.276089 7.777666 8.598573 35 H 6.222057 4.681329 7.161939 5.866666 7.015299 36 H 7.683689 6.360631 8.741678 7.599560 8.710867 37 H 6.510959 5.556107 7.609419 6.806617 7.744250 38 H 6.936639 5.244646 7.785588 6.317969 7.521583 39 H 8.811551 7.019146 9.696232 8.094240 9.382619 40 H 11.148400 10.234065 12.384020 11.564575 12.581118 41 H 11.224396 9.493885 12.157798 10.573601 11.867260 42 H 9.172646 8.482697 10.282004 9.669645 10.513939 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613591 8.111354 10.314267 8.924571 10.002767 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320144 3.263548 0.000000 34 H 9.958574 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242082 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479002 4.849972 4.878904 1.774639 38 H 8.686691 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299393 4.528266 4.585514 3.528662 40 H 13.938368 4.494636 6.149186 4.652194 6.463430 41 H 13.012009 5.787590 6.604601 6.125179 5.557263 42 H 11.782185 4.908987 3.592255 2.550534 6.832420 43 H 6.639451 5.148674 4.663678 5.376070 5.918427 44 H 10.974767 6.969642 4.762682 5.188529 7.113230 45 H 4.582564 6.843817 5.922722 7.083091 6.687650 46 H 4.600573 5.566147 4.424482 5.963709 3.823697 47 H 2.673619 8.956553 7.701462 9.117125 8.181569 48 H 2.675608 8.044564 6.640962 8.301173 6.083937 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685590 2.431614 0.000000 40 H 4.968741 6.161686 6.061821 4.950633 0.000000 41 H 4.505103 6.273833 4.788153 2.502344 4.298725 42 H 6.416386 7.182853 4.510510 5.360223 4.660056 43 H 6.816811 5.595017 6.660497 8.341607 9.345369 44 H 7.260883 8.336727 3.672705 4.689563 7.132965 45 H 7.995280 6.722478 7.465083 9.317528 11.187419 46 H 5.528218 4.943666 4.332797 5.999795 9.475940 47 H 9.728076 8.523248 8.816518 10.754361 13.287976 48 H 7.844800 7.220409 6.403089 8.068150 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601260 0.000000 44 H 5.831087 4.164493 9.289954 0.000000 45 H 11.663237 9.220854 2.266869 10.095210 0.000000 46 H 8.473804 7.927313 4.788891 7.359028 4.295808 47 H 13.209493 11.097340 4.713985 11.244227 2.455381 48 H 10.516990 10.071893 6.344091 8.886234 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708157274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3277 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000284 -0.000001413 -0.000000973 2 9 0.000000176 -0.000001122 -0.000000237 3 9 -0.000000063 0.000000413 -0.000000061 4 8 -0.000000056 0.000000578 0.000000257 5 7 -0.000000132 -0.000000456 0.000001388 6 7 0.000000067 -0.000000085 -0.000000646 7 7 -0.000000070 0.000000219 0.000001425 8 7 -0.000000089 -0.000000742 0.000002355 9 7 -0.000000131 0.000001288 -0.000000060 10 6 -0.000000038 -0.000000034 -0.000000008 11 6 0.000000081 -0.000000204 -0.000000740 12 6 0.000000111 -0.000000741 0.000000560 13 6 -0.000000036 0.000000096 0.000000042 14 6 0.000000028 0.000000449 -0.000001243 15 6 0.000000035 -0.000000393 -0.000000638 16 6 0.000000024 -0.000000414 -0.000000253 17 6 -0.000000050 0.000000784 0.000000207 18 6 0.000000235 -0.000000464 -0.000000643 19 6 0.000000077 -0.000000358 -0.000000187 20 6 -0.000000155 0.000000895 0.000000101 21 6 -0.000000188 -0.000000665 0.000001687 22 6 0.000000146 -0.000001122 -0.000000795 23 6 -0.000000025 0.000000295 0.000000112 24 6 0.000000045 -0.000000070 -0.000000635 25 6 -0.000000219 0.000000056 0.000002346 26 6 0.000000078 -0.000000431 -0.000000607 27 6 0.000000025 0.000000622 -0.000000328 28 6 0.000000078 -0.000000049 -0.000000591 29 6 -0.000000086 0.000000939 -0.000000080 30 6 -0.000000013 0.000000674 -0.000000413 31 6 -0.000000317 0.000000916 -0.000000026 32 1 0.000000209 -0.000000621 -0.000000923 33 1 0.000000054 -0.000000620 0.000000626 34 1 0.000000094 -0.000001113 0.000000413 35 1 -0.000000026 0.000000886 -0.000001073 36 1 0.000000042 0.000000640 -0.000001255 37 1 0.000000115 0.000000300 -0.000001797 38 1 -0.000000189 0.000000698 0.000000793 39 1 -0.000000183 0.000001217 0.000000253 40 1 0.000000151 -0.000000801 -0.000000300 41 1 -0.000000213 0.000001418 0.000000211 42 1 0.000000085 -0.000001378 0.000001479 43 1 0.000000300 -0.000001578 -0.000000891 44 1 -0.000000289 0.000000462 0.000002651 45 1 0.000000212 -0.000000972 -0.000000785 46 1 -0.000000073 0.000000870 -0.000000209 47 1 0.000000104 -0.000000356 -0.000000551 48 1 -0.000000218 0.000001489 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000041 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 89 DE= 9.55D-12 DEPred=-5.18D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00214 0.00299 0.00352 0.00534 Eigenvalues --- 0.00600 0.00975 0.01306 0.01427 0.01490 Eigenvalues --- 0.01798 0.01920 0.01985 0.02054 0.02063 Eigenvalues --- 0.02126 0.02132 0.02156 0.02164 0.02175 Eigenvalues --- 0.02185 0.02198 0.02202 0.02227 0.02237 Eigenvalues --- 0.02246 0.02264 0.02269 0.02292 0.02425 Eigenvalues --- 0.02484 0.02513 0.02609 0.02890 0.03899 Eigenvalues --- 0.04885 0.04935 0.05525 0.05612 0.05690 Eigenvalues --- 0.05696 0.05847 0.06188 0.06546 0.06724 Eigenvalues --- 0.06937 0.08247 0.08360 0.09351 0.12490 Eigenvalues --- 0.14691 0.14991 0.15465 0.15980 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16021 Eigenvalues --- 0.16060 0.16094 0.16215 0.16888 0.17753 Eigenvalues --- 0.17805 0.18777 0.20204 0.22032 0.22236 Eigenvalues --- 0.22734 0.22925 0.23309 0.24028 0.24103 Eigenvalues --- 0.24448 0.24666 0.24856 0.24963 0.25046 Eigenvalues --- 0.25129 0.25826 0.25845 0.26437 0.27178 Eigenvalues --- 0.27442 0.28508 0.29449 0.30452 0.30917 Eigenvalues --- 0.32420 0.33091 0.33662 0.34443 0.34499 Eigenvalues --- 0.34548 0.34577 0.34816 0.35030 0.35223 Eigenvalues --- 0.35395 0.35431 0.35484 0.35515 0.35553 Eigenvalues --- 0.35590 0.35668 0.35738 0.36020 0.36084 Eigenvalues --- 0.36276 0.41315 0.41957 0.42429 0.42860 Eigenvalues --- 0.43118 0.44592 0.45023 0.45659 0.46288 Eigenvalues --- 0.46667 0.47106 0.47554 0.47590 0.47748 Eigenvalues --- 0.48402 0.48920 0.49749 0.50363 0.52726 Eigenvalues --- 0.53315 0.54576 0.55724 0.56723 0.61098 Eigenvalues --- 0.63647 0.67302 1.26502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.96280490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32605 0.67395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 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1.98153 -0.00000 -0.00000 0.00000 -0.00000 1.98153 A37 2.10954 0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 -0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 -0.00000 0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 0.00000 2.05346 A44 2.09543 -0.00000 -0.00000 0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 -0.00000 0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 -0.00000 0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 0.00000 1.92337 A58 2.10711 -0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 -0.00000 0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 0.00000 2.08383 A65 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 0.00000 2.12258 A68 2.15683 -0.00000 -0.00000 0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 0.00000 2.10041 A71 2.07291 0.00000 -0.00000 0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 -0.00000 0.00000 2.10929 A73 2.07180 -0.00000 -0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 -0.00000 0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 -0.00000 0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 -0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00000 0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00000 0.00000 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 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0.00493 D25 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D26 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 -0.00000 -0.00000 0.00000 -0.00000 -0.90783 D31 1.25810 0.00000 -0.00000 0.00000 -0.00000 1.25810 D32 -2.97603 -0.00000 -0.00000 0.00000 -0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00000 0.00000 -0.00000 -2.97807 D34 -0.81215 0.00000 -0.00000 0.00000 -0.00000 -0.81215 D35 1.23691 -0.00000 -0.00000 0.00000 -0.00000 1.23691 D36 1.18837 0.00000 -0.00000 0.00000 -0.00000 1.18837 D37 -2.92889 0.00000 -0.00000 0.00000 -0.00000 -2.92889 D38 -0.87983 -0.00000 -0.00000 0.00000 -0.00000 -0.87983 D39 1.16345 0.00000 0.00000 -0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 -0.00000 0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 -0.00000 0.00000 -3.02089 D42 -3.06912 0.00000 0.00000 -0.00000 0.00000 -3.06912 D43 1.12959 0.00000 0.00000 -0.00000 0.00000 1.12959 D44 -0.97028 0.00000 0.00000 -0.00000 0.00000 -0.97028 D45 -0.96422 0.00000 0.00000 -0.00000 0.00000 -0.96422 D46 -3.04869 0.00000 0.00000 -0.00000 0.00000 -3.04869 D47 1.13463 0.00000 0.00000 -0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 -0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 0.00000 -0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 -0.00000 0.00000 -0.97765 D53 2.17119 0.00000 -0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 -0.00000 0.00000 -0.00000 1.12554 D55 -0.97632 -0.00000 -0.00000 0.00000 -0.00000 -0.97632 D56 -3.06660 -0.00000 -0.00000 0.00000 -0.00000 -3.06660 D57 -1.06945 0.00000 -0.00000 0.00000 -0.00000 -1.06945 D58 3.11187 0.00000 -0.00000 0.00000 -0.00000 3.11187 D59 1.02160 0.00000 -0.00000 0.00000 -0.00000 1.02160 D60 -3.11831 -0.00000 -0.00000 0.00000 -0.00000 -3.11831 D61 1.06301 -0.00000 -0.00000 0.00000 -0.00000 1.06301 D62 -1.02727 -0.00000 -0.00000 0.00000 -0.00000 -1.02727 D63 1.93801 -0.00000 -0.00000 0.00000 -0.00000 1.93801 D64 -1.23221 -0.00000 -0.00001 0.00000 -0.00000 -1.23222 D65 -2.16752 -0.00000 -0.00000 0.00000 -0.00000 -2.16752 D66 0.94544 -0.00000 -0.00001 0.00000 -0.00000 0.94544 D67 -0.10038 -0.00000 -0.00000 0.00000 -0.00000 -0.10038 D68 3.01258 -0.00000 -0.00001 0.00000 -0.00000 3.01258 D69 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D72 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D73 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D75 0.00422 -0.00000 -0.00000 0.00000 -0.00000 0.00422 D76 -3.12857 -0.00000 -0.00000 0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 -0.00000 0.00000 -0.00000 0.00220 D80 -3.13924 -0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 -0.00000 0.00000 -0.00059 D82 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D83 3.13200 0.00000 -0.00000 0.00000 -0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00000 -0.00000 0.00000 0.00188 D86 -3.13464 -0.00000 -0.00000 0.00000 -0.00000 -3.13464 D87 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13829 D88 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00177 D89 -3.04037 -0.00000 -0.00002 -0.00000 -0.00002 -3.04039 D90 0.10197 -0.00000 -0.00002 -0.00000 -0.00003 0.10194 D91 0.10661 -0.00000 -0.00003 -0.00000 -0.00003 0.10659 D92 -3.03424 -0.00000 -0.00003 -0.00000 -0.00003 -3.03426 D93 3.14154 0.00000 -0.00000 0.00000 -0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D100 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 -0.00000 -0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 -0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 -0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 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 0.000017 0.000004 NO Predicted change in Energy=-1.250614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730749 2.573135 2 9 0 -3.567916 -1.090232 1.752931 3 9 0 -7.014348 -1.105425 -1.411755 4 8 0 -0.869918 0.259116 -1.274027 5 7 0 -2.106305 2.040716 0.703480 6 7 0 1.543501 -1.027871 0.242234 7 7 0 -1.797458 2.734072 -0.414090 8 7 0 -3.462430 3.760856 0.708594 9 7 0 8.630855 0.988206 -1.660695 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574980 0.260690 12 6 0 -1.417049 0.802582 1.005374 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529807 -0.933116 15 6 0 0.472515 -1.397059 0.874957 16 6 0 -3.968320 -0.881653 0.476791 17 6 0 -3.517374 -0.273633 -1.770357 18 6 0 2.644711 -0.978639 1.067317 19 6 0 -5.305812 -1.104433 0.193778 20 6 0 -4.851176 -0.484632 -2.105996 21 6 0 -3.101087 2.664944 1.355266 22 6 0 2.396621 -1.327557 2.372469 23 6 0 -5.725535 -0.896829 -1.112144 24 6 0 3.938126 -0.566814 0.502324 25 6 0 -2.640840 3.753588 -0.366390 26 6 0 5.121913 -0.608995 1.254150 27 6 0 3.997750 -0.117086 -0.824965 28 6 0 6.328518 -0.209944 0.703450 29 6 0 5.199915 0.283650 -1.386347 30 6 0 6.375432 0.240844 -0.624068 31 6 0 7.618763 0.652835 -1.196236 32 1 0 -1.537151 -2.017065 1.025088 33 1 0 -0.355837 1.022708 1.147672 34 1 0 -1.831616 0.413287 1.935266 35 1 0 -0.144041 -2.117018 -1.697066 36 1 0 -1.793261 -2.690972 -1.369762 37 1 0 -0.407323 -3.496455 -0.612087 38 1 0 -1.048425 1.217790 -1.335575 39 1 0 -2.809547 0.040315 -2.529203 40 1 0 -5.992640 -1.428036 0.966599 41 1 0 -5.212719 -0.335078 -3.117052 42 1 0 -3.517940 2.295158 2.281811 43 1 0 3.079459 -1.364563 3.209119 44 1 0 -2.653857 4.514881 -1.134209 45 1 0 5.107761 -0.963824 2.279562 46 1 0 3.082834 -0.086483 -1.406074 47 1 0 7.238774 -0.247443 1.292407 48 1 0 5.236073 0.631701 -2.413290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083344 3.611162 6.201718 2.934840 0.000000 6 N 2.562673 5.330355 8.716563 3.127295 4.790622 7 N 5.942567 4.738756 6.553855 2.779430 1.350959 8 N 7.164026 4.963349 6.386916 4.786867 2.190430 9 N 9.355744 12.836774 15.786629 9.536549 11.044624 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027074 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400744 5.641014 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146332 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131509 5.191808 6.585957 25 C 7.083209 5.367829 6.620451 4.021356 2.089085 26 C 4.708440 8.717425 12.435527 6.561047 7.718248 27 C 4.974110 8.051824 11.071921 4.902792 6.652198 28 C 6.082935 9.990782 13.539131 7.479834 8.729933 29 C 6.292520 9.413686 12.293023 6.070922 7.799712 30 C 6.769716 10.309805 13.480323 7.274467 8.771647 31 C 8.195134 11.699473 14.739942 8.498163 10.005603 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289650 3.892083 7.444151 2.590749 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967866 6.950240 2.520291 5.186507 36 H 4.785720 3.932300 5.456691 3.092692 5.175442 37 H 3.819361 4.623048 7.071724 3.841415 5.939488 38 H 5.213687 4.605830 6.402762 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869568 3.426818 6.118110 4.878676 2.132741 43 H 2.448619 6.810531 11.104259 6.191325 6.690763 44 H 8.018332 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692565 12.672466 7.060894 7.972079 46 H 4.900067 7.430970 10.148467 3.970028 5.991858 47 H 6.784564 10.849282 14.532725 8.520215 9.639139 48 H 7.115455 9.891040 12.413440 6.222528 8.100006 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646680 12.631258 0.000000 10 C 3.225519 2.977055 4.497122 10.368720 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428180 4.405818 11.816218 1.535060 14 C 3.024786 5.381841 7.023776 10.095916 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518747 4.310427 4.675741 12.915279 2.578405 17 C 5.498350 3.720734 4.735537 12.214080 2.547520 18 C 1.376899 5.975923 7.738777 6.866181 4.436943 19 C 6.849912 5.235663 5.228205 14.214391 3.868260 20 C 6.833827 4.748452 5.279650 13.569551 3.843523 21 C 6.037211 2.198828 1.322792 12.228897 3.601931 22 C 2.314201 6.469315 7.936555 7.777844 4.815227 23 C 7.395296 5.394489 5.489149 14.490004 4.333707 24 C 2.452437 6.680762 8.575518 5.396151 5.542292 25 C 6.382905 1.324002 1.353016 11.677914 4.126075 26 C 3.742254 7.863639 9.648014 4.833224 6.833445 27 C 2.826973 6.471658 8.546609 4.835885 5.595192 28 C 4.876281 8.714793 10.565508 3.510769 7.929394 29 C 4.212093 7.477505 9.566398 3.513262 6.886454 30 C 5.070274 8.547305 10.533281 2.592311 7.958394 31 C 6.465507 9.675150 11.665377 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938057 2.728761 4.164272 9.415347 2.158745 34 H 4.041622 3.302527 3.920523 11.078122 2.193748 35 H 2.791939 5.283265 7.165773 9.308198 2.826725 36 H 4.061824 5.508578 6.980815 11.058172 2.766534 37 H 3.260289 6.386795 7.984137 10.143984 3.501833 38 H 3.774991 1.925953 4.058723 9.687460 1.934130 39 H 5.269811 3.571324 4.975140 11.512410 2.705360 40 H 7.581442 6.068690 5.778679 15.052824 4.731482 41 H 7.577022 5.328198 5.871606 13.982725 4.713250 42 H 6.389099 3.228093 2.150899 12.839187 4.010022 43 H 3.357817 7.328764 8.678644 7.750394 5.835051 44 H 7.087630 2.103157 2.149015 11.834667 4.960986 45 H 4.105942 8.283251 9.911545 5.634558 7.129683 46 H 2.443906 5.723357 7.881264 5.656883 4.807891 47 H 5.843634 9.667215 11.442162 3.490778 8.910939 48 H 4.841598 7.608372 9.757137 3.495431 7.210173 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577173 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550333 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169790 6.694211 8.339657 6.602530 4.730934 27 C 5.215049 5.789298 7.050699 5.375165 4.117687 28 C 7.360034 7.817300 9.441141 7.677037 5.977577 29 C 6.577040 7.055057 8.319620 6.646150 5.503325 30 C 7.541239 7.980814 9.438549 7.701965 6.306682 31 C 8.915675 9.301366 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456335 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358113 6.878727 8.610586 6.908387 4.862727 46 H 4.558420 5.182129 6.200694 4.615535 3.706005 47 H 8.301082 8.724001 10.427180 8.651752 6.875910 48 H 7.039286 7.482011 8.566471 6.976524 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310225 6.809758 4.518635 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168529 25 C 4.894754 4.354072 7.237854 5.569222 5.086681 26 C 9.127485 9.159552 2.511588 10.493202 10.524664 27 C 8.107861 7.575973 2.480669 9.411108 8.948722 28 C 10.321214 10.152112 3.780704 11.679791 11.530568 29 C 9.427924 8.743522 3.760706 10.714190 10.106067 30 C 10.462558 9.972276 4.273898 11.786862 11.347210 31 C 11.807378 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767421 4.172084 5.124041 35 H 4.569123 3.844843 4.088381 5.589678 4.998902 36 H 3.378502 2.996093 5.344814 4.159301 3.841982 37 H 4.550115 4.626078 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797786 7.083150 4.371908 5.362611 43 H 7.574300 8.336877 2.219292 8.914747 9.587476 44 H 5.783227 4.907159 7.943570 6.353983 5.546865 45 H 9.253755 9.553594 2.745245 10.621335 10.892345 46 H 7.341407 6.612903 2.665625 8.600299 7.974769 47 H 11.254617 11.183735 4.657330 12.621729 12.560744 48 H 9.765432 8.823595 4.628496 10.997377 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065774 8.848586 0.000000 24 C 7.792450 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630086 7.918543 0.000000 26 C 8.851362 3.032192 11.106275 1.402987 9.050890 27 C 7.930105 3.775240 9.758727 1.402679 7.698265 28 C 9.879640 4.415258 12.209357 2.425239 9.864255 29 C 9.060553 4.958140 10.992461 2.425382 8.634710 30 C 9.979901 5.222074 12.164125 2.803843 9.679821 31 C 11.201514 6.627849 13.434241 4.233172 10.750012 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205686 3.820981 6.133926 4.623978 3.869279 34 H 2.649134 4.593438 5.115244 6.025267 4.136432 35 H 6.397499 4.862029 5.743176 4.889227 6.516802 36 H 6.149960 5.780856 4.329908 6.392617 6.577043 37 H 7.006402 4.633982 5.940665 5.357951 7.590263 38 H 3.680801 5.665397 5.137790 5.606102 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300537 40 H 5.026393 8.506836 2.162106 9.978846 6.313529 41 H 5.784526 9.435142 2.144341 9.843350 5.558587 42 H 1.081201 6.936449 5.155695 8.182321 3.147902 43 H 7.607420 1.080565 9.819370 2.949653 8.467677 44 H 3.133651 8.481639 6.222724 8.482694 1.081334 45 H 9.022608 2.737009 11.352025 2.164310 9.449648 46 H 7.310008 4.035906 8.850448 2.145746 6.970476 47 H 10.742377 5.077364 13.201397 3.408886 10.787336 48 H 9.372530 5.899548 11.143888 3.409092 8.716750 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076997 7.516407 8.392070 33 H 5.716602 4.913669 6.811562 6.150922 7.004310 34 H 7.061200 6.471606 8.276085 7.777683 8.598580 35 H 6.222064 4.681316 7.161944 5.866654 7.015296 36 H 7.683695 6.360621 8.741682 7.599550 8.710864 37 H 6.510969 5.556088 7.609425 6.806599 7.744244 38 H 6.936634 5.244664 7.785586 6.317987 7.521591 39 H 8.811550 7.019151 9.696231 8.094246 9.382622 40 H 11.148399 10.234070 12.384020 11.564580 12.581121 41 H 11.224395 9.493888 12.157798 10.573605 11.867262 42 H 9.172636 8.482722 10.281999 9.669672 10.513951 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613582 8.111388 10.314263 8.924607 10.002784 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320154 3.263548 0.000000 34 H 9.958583 2.611847 1.780343 0.000000 35 H 8.257363 3.059554 4.242083 4.737530 0.000000 36 H 9.989862 2.501010 4.711165 4.534436 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686700 4.034336 2.585392 3.458181 3.474123 39 H 10.530984 4.299394 4.528266 4.585514 3.528662 40 H 13.938371 4.494637 6.149185 4.652194 6.463429 41 H 13.012011 5.787590 6.604601 6.125179 5.557262 42 H 11.782199 4.908986 3.592255 2.550534 6.832419 43 H 6.639453 5.148673 4.663678 5.376069 5.918428 44 H 10.974788 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843820 5.922701 7.083074 6.687664 46 H 4.600573 5.566144 4.424521 5.963736 3.823673 47 H 2.673619 8.956555 7.701451 9.117116 8.181578 48 H 2.675608 8.044561 6.640993 8.301197 6.083918 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685590 2.431613 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182852 4.510511 5.360224 4.660054 43 H 6.816811 5.595018 6.660497 8.341607 9.345368 44 H 7.260883 8.336727 3.672705 4.689562 7.132961 45 H 7.995293 6.722500 7.465071 9.317525 11.187416 46 H 5.528199 4.943634 4.332829 5.999804 9.475947 47 H 9.728084 8.523260 8.816511 10.754359 13.287974 48 H 7.844784 7.220382 6.403116 8.068158 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831084 4.164493 9.289955 0.000000 45 H 11.663236 9.220829 2.266865 10.095184 0.000000 46 H 8.473810 7.927354 4.788894 7.359082 4.295808 47 H 13.209492 11.097326 4.713983 11.244213 2.455380 48 H 10.516996 10.071932 6.344094 8.886288 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706211980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2843 2508. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000251 -0.000001358 -0.000000916 2 9 0.000000172 -0.000001111 -0.000000279 3 9 -0.000000039 0.000000418 -0.000000038 4 8 -0.000000118 0.000000646 0.000000250 5 7 -0.000000013 -0.000000462 0.000001212 6 7 0.000000045 -0.000000084 -0.000000588 7 7 -0.000000210 0.000000089 0.000001735 8 7 -0.000000185 -0.000000452 0.000002266 9 7 -0.000000174 0.000001278 -0.000000028 10 6 0.000000023 0.000000026 0.000000057 11 6 0.000000106 -0.000000197 -0.000000724 12 6 0.000000014 -0.000000550 0.000000576 13 6 0.000000012 0.000000104 -0.000000011 14 6 0.000000050 0.000000453 -0.000001247 15 6 0.000000151 -0.000000423 -0.000000755 16 6 0.000000089 -0.000000456 -0.000000086 17 6 -0.000000150 0.000000773 0.000000116 18 6 0.000000094 -0.000000459 -0.000000669 19 6 0.000000022 -0.000000364 -0.000000182 20 6 -0.000000126 0.000000885 0.000000153 21 6 0.000000048 -0.000000975 0.000001690 22 6 0.000000240 -0.000001149 -0.000000838 23 6 -0.000000033 0.000000328 -0.000000063 24 6 0.000000052 -0.000000109 -0.000000490 25 6 -0.000000159 0.000000038 0.000002219 26 6 0.000000163 -0.000000432 -0.000000644 27 6 -0.000000081 0.000000626 -0.000000320 28 6 0.000000044 -0.000000084 -0.000000549 29 6 -0.000000073 0.000000989 -0.000000161 30 6 -0.000000030 0.000000615 -0.000000231 31 6 -0.000000136 0.000000982 -0.000000141 32 1 0.000000157 -0.000000634 -0.000000915 33 1 0.000000011 -0.000000651 0.000000619 34 1 0.000000116 -0.000001131 0.000000400 35 1 -0.000000026 0.000000890 -0.000001068 36 1 0.000000020 0.000000637 -0.000001263 37 1 0.000000117 0.000000296 -0.000001788 38 1 -0.000000150 0.000000635 0.000000775 39 1 -0.000000185 0.000001206 0.000000279 40 1 0.000000129 -0.000000806 -0.000000279 41 1 -0.000000202 0.000001409 0.000000253 42 1 0.000000027 -0.000001395 0.000001559 43 1 0.000000288 -0.000001578 -0.000000895 44 1 -0.000000302 0.000000483 0.000002646 45 1 0.000000196 -0.000000999 -0.000000832 46 1 -0.000000109 0.000000894 -0.000000213 47 1 0.000000082 -0.000000372 -0.000000603 48 1 -0.000000216 0.000001534 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000722 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 0.000000018 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 90 DE= 1.73D-11 DEPred=-1.25D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00274 0.00289 0.00361 0.00515 Eigenvalues --- 0.00564 0.00972 0.01291 0.01429 0.01489 Eigenvalues --- 0.01799 0.01918 0.01972 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02174 Eigenvalues --- 0.02185 0.02196 0.02202 0.02226 0.02236 Eigenvalues --- 0.02246 0.02264 0.02269 0.02291 0.02414 Eigenvalues --- 0.02483 0.02515 0.02609 0.02889 0.03888 Eigenvalues --- 0.04855 0.04913 0.05524 0.05608 0.05687 Eigenvalues --- 0.05696 0.05855 0.06202 0.06538 0.06704 Eigenvalues --- 0.06930 0.08213 0.08354 0.09337 0.12364 Eigenvalues --- 0.14572 0.14865 0.15468 0.15978 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16020 Eigenvalues --- 0.16061 0.16096 0.16200 0.16874 0.17714 Eigenvalues --- 0.17819 0.18782 0.20335 0.22030 0.22244 Eigenvalues --- 0.22731 0.22924 0.23245 0.23977 0.24105 Eigenvalues --- 0.24388 0.24663 0.24862 0.24965 0.25050 Eigenvalues --- 0.25132 0.25821 0.25842 0.26376 0.27170 Eigenvalues --- 0.27422 0.28484 0.29460 0.30451 0.30814 Eigenvalues --- 0.32406 0.33085 0.33688 0.34443 0.34497 Eigenvalues --- 0.34541 0.34551 0.34819 0.34917 0.35195 Eigenvalues --- 0.35398 0.35430 0.35480 0.35510 0.35538 Eigenvalues --- 0.35589 0.35666 0.35732 0.36016 0.36074 Eigenvalues --- 0.36308 0.41369 0.41987 0.42483 0.42852 Eigenvalues --- 0.43121 0.44596 0.44918 0.45628 0.46287 Eigenvalues --- 0.46657 0.46920 0.47527 0.47585 0.47672 Eigenvalues --- 0.48400 0.48900 0.49713 0.50358 0.52494 Eigenvalues --- 0.53253 0.54474 0.55558 0.56695 0.61025 Eigenvalues --- 0.63602 0.67303 1.26424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.28289656D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12758697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.563264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730741 2.573142 2 9 0 -3.567918 -1.090226 1.752935 3 9 0 -7.014346 -1.105433 -1.411755 4 8 0 -0.869916 0.259111 -1.274027 5 7 0 -2.106305 2.040719 0.703471 6 7 0 1.543501 -1.027871 0.242238 7 7 0 -1.797454 2.734071 -0.414099 8 7 0 -3.462430 3.760859 0.708575 9 7 0 8.630851 0.988214 -1.660696 10 6 0 -1.555183 -0.221019 -0.146504 11 6 0 -0.890259 -1.574980 0.260698 12 6 0 -1.417050 0.802586 1.005372 13 6 0 -3.035683 -0.462144 -0.472675 14 6 0 -0.804279 -2.529811 -0.933104 15 6 0 0.472515 -1.397056 0.874963 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517373 -0.273640 -1.770357 18 6 0 2.644712 -0.978638 1.067320 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851174 -0.484641 -2.105997 21 6 0 -3.101088 2.664948 1.355252 22 6 0 2.396622 -1.327552 2.372473 23 6 0 -5.725534 -0.896834 -1.112144 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640836 3.753587 -0.366406 26 6 0 5.121921 -0.609038 1.254136 27 6 0 3.997740 -0.117043 -0.824950 28 6 0 6.328525 -0.209985 0.703435 29 6 0 5.199905 0.283696 -1.386332 30 6 0 6.375430 0.240848 -0.624068 31 6 0 7.618760 0.652841 -1.196237 32 1 0 -1.537152 -2.017061 1.025098 33 1 0 -0.355838 1.022712 1.147670 34 1 0 -1.831619 0.413294 1.935265 35 1 0 -0.144042 -2.117025 -1.697056 36 1 0 -1.793262 -2.690978 -1.369749 37 1 0 -0.407323 -3.496458 -0.612071 38 1 0 -1.048423 1.217785 -1.335577 39 1 0 -2.809544 0.040305 -2.529203 40 1 0 -5.992641 -1.428034 0.966601 41 1 0 -5.212715 -0.335091 -3.117053 42 1 0 -3.517946 2.295166 2.281797 43 1 0 3.079461 -1.364552 3.209123 44 1 0 -2.653850 4.514877 -1.134227 45 1 0 5.107775 -0.963906 2.279534 46 1 0 3.082819 -0.086408 -1.406047 47 1 0 7.238787 -0.247518 1.292380 48 1 0 5.236056 0.631781 -2.413263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083347 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790622 7 N 5.942568 4.738758 6.553859 2.779430 1.350959 8 N 7.164029 4.963350 6.386917 4.786865 2.190430 9 N 9.355743 12.836773 15.786625 9.536545 11.044617 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961051 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530439 2.334832 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965355 3.804920 6.098007 4.204675 1.343158 22 C 1.713465 6.001324 10.145741 5.146332 5.865762 23 C 7.491588 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627494 11.131508 5.191806 6.585957 25 C 7.083210 5.367831 6.620455 4.021355 2.089085 26 C 4.708441 8.717433 12.435528 6.561052 7.718270 27 C 4.974109 8.051817 11.071915 4.902779 6.652171 28 C 6.082935 9.990789 13.539132 7.479838 8.729950 29 C 6.292519 9.413680 12.293017 6.070910 7.799686 30 C 6.769715 10.309804 13.480320 7.274464 8.771643 31 C 8.195133 11.699472 14.739938 8.498159 10.005598 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289651 3.892083 7.444152 2.590749 2.073110 34 H 3.410940 2.304030 6.353719 3.353833 2.059437 35 H 4.378512 4.967864 6.950237 2.520292 5.186506 36 H 4.785720 3.932298 5.456688 3.092694 5.175442 37 H 3.819360 4.623047 7.071722 3.841416 5.939488 38 H 5.213687 4.605831 6.402764 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754968 5.467236 42 H 5.869574 3.426817 6.118106 4.878674 2.132741 43 H 2.448619 6.810535 11.104261 6.191324 6.690765 44 H 8.018333 6.370903 7.118907 4.616656 3.130240 45 H 4.440945 8.692578 12.672470 7.060904 7.972120 46 H 4.900065 7.430956 10.148457 3.970003 5.991806 47 H 6.784565 10.849292 14.532728 8.520222 9.639169 48 H 7.115453 9.891029 12.413432 6.222511 8.099963 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646669 12.631249 0.000000 10 C 3.225518 2.977055 4.497121 10.368718 0.000000 11 C 2.494565 4.454915 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428182 4.405817 11.816215 1.535060 14 C 3.024785 5.381842 7.023774 10.095919 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556954 16 C 5.518747 4.310430 4.675742 12.915277 2.578405 17 C 5.498349 3.720736 4.735536 12.214076 2.547520 18 C 1.376899 5.975922 7.738779 6.866181 4.436943 19 C 6.849912 5.235667 5.228206 14.214388 3.868260 20 C 6.833825 4.748455 5.279649 13.569546 3.843523 21 C 6.037211 2.198828 1.322792 12.228892 3.601930 22 C 2.314201 6.469315 7.936559 7.777843 4.815228 23 C 7.395295 5.394493 5.489150 14.490000 4.333708 24 C 2.452437 6.680759 8.575518 5.396151 5.542291 25 C 6.382903 1.324001 1.353016 11.677902 4.126074 26 C 3.742252 7.863659 9.648042 4.833224 6.833451 27 C 2.826975 6.471625 8.546576 4.835885 5.595181 28 C 4.876280 8.714809 10.565531 3.510769 7.929399 29 C 4.212094 7.477473 9.566365 3.513262 6.886445 30 C 5.070274 8.547297 10.533276 2.592311 7.958392 31 C 6.465507 9.675141 11.665370 1.162981 9.275063 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938058 2.728760 4.164273 9.415344 2.158745 34 H 4.041624 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283265 7.165771 9.308200 2.826725 36 H 4.061824 5.508579 6.980814 11.058175 2.766535 37 H 3.260288 6.386795 7.984136 10.143988 3.501833 38 H 3.774988 1.925953 4.058721 9.687453 1.934130 39 H 5.269808 3.571326 4.975137 11.512405 2.705360 40 H 7.581442 6.068694 5.778681 15.052822 4.731482 41 H 7.577020 5.328201 5.871604 13.982720 4.713250 42 H 6.389101 3.228093 2.150899 12.839184 4.010021 43 H 3.357817 7.328762 8.678647 7.750392 5.835051 44 H 7.087627 2.103157 2.149015 11.834653 4.960986 45 H 4.105938 8.283290 9.911596 5.634558 7.129695 46 H 2.443910 5.723297 7.881204 5.656883 4.807871 47 H 5.843632 9.667243 11.442201 3.490778 8.910948 48 H 4.841600 7.608320 9.757082 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550335 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235515 6.570782 6.145167 26 C 6.169787 6.694229 8.339661 6.602517 4.730932 27 C 5.215050 5.789278 7.050690 5.375178 4.117688 28 C 7.360033 7.817314 9.441145 7.677028 5.977576 29 C 6.577042 7.055039 8.319612 6.646162 5.503326 30 C 7.541239 7.980812 9.438547 7.701966 6.306681 31 C 8.915675 9.301363 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927143 6.401561 5.615645 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358108 6.878759 8.610594 6.908364 4.862723 46 H 4.558424 5.182091 6.200679 4.615563 3.706007 47 H 8.301079 8.724024 10.427186 8.651737 6.875908 48 H 7.039289 7.481982 8.566458 6.976545 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755284 4.310223 6.809761 4.518635 4.996294 22 C 6.656195 7.297198 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264697 9.168527 25 C 4.894757 4.354073 7.237854 5.569225 5.086683 26 C 9.127490 9.159554 2.511587 10.493206 10.524665 27 C 8.107853 7.575964 2.480669 9.411102 8.948714 28 C 10.321218 10.152113 3.780704 11.679794 11.530569 29 C 9.427918 8.743513 3.760706 10.714184 10.106060 30 C 10.462556 9.972273 4.273897 11.786860 11.347206 31 C 11.807376 11.189344 5.703207 13.117344 12.554711 32 H 2.738681 3.843873 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172084 5.124041 35 H 4.569121 3.844841 4.088380 5.589675 4.998899 36 H 3.378500 2.996093 5.344813 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681447 4.797782 7.083155 4.371905 5.362607 43 H 7.574302 8.336877 2.219292 8.914750 9.587477 44 H 5.783230 4.907161 7.943568 6.353987 5.546868 45 H 9.253765 9.553600 2.745244 10.621343 10.892348 46 H 7.341394 6.612889 2.665625 8.600287 7.974757 47 H 11.254625 11.183739 4.657330 12.621735 12.560746 48 H 9.765421 8.823583 4.628496 10.997367 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792452 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630089 7.918541 0.000000 26 C 8.851389 3.032193 11.106277 1.402987 9.050914 27 C 7.930077 3.775239 9.758720 1.402678 7.698229 28 C 9.879662 4.415258 12.209359 2.425239 9.864274 29 C 9.060526 4.958138 10.992454 2.425382 8.634675 30 C 9.979898 5.222073 12.164122 2.803842 9.679813 31 C 11.201510 6.627848 13.434238 4.233171 10.750002 32 H 4.947333 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820984 6.133927 4.623979 3.869279 34 H 2.649135 4.593443 5.115244 6.025270 4.136432 35 H 6.397498 4.862028 5.743173 4.889226 6.516801 36 H 6.149959 5.780855 4.329905 6.392616 6.577044 37 H 7.006401 4.633979 5.940664 5.357949 7.590262 38 H 3.680799 5.665396 5.137792 5.606099 3.147279 39 H 4.697099 7.280222 3.374801 7.422251 4.300537 40 H 5.026393 8.506839 2.162106 9.978846 6.313533 41 H 5.784524 9.435141 2.144341 9.843347 5.558589 42 H 1.081201 6.936456 5.155691 8.182325 3.147903 43 H 7.607424 1.080565 9.819372 2.949652 8.467677 44 H 3.133651 8.481639 6.222729 8.482690 1.081334 45 H 9.022656 2.737011 11.352030 2.164309 9.449694 46 H 7.309955 4.035904 8.850438 2.145746 6.970411 47 H 10.742413 5.077365 13.201400 3.408886 10.787370 48 H 9.372484 5.899546 11.143878 3.409092 8.716692 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716623 4.913646 6.811579 6.150902 7.004309 34 H 7.061219 6.471589 8.276100 7.777668 8.598580 35 H 6.222052 4.681331 7.161934 5.866667 7.015297 36 H 7.683684 6.360633 8.741673 7.599562 8.710865 37 H 6.510949 5.556109 7.609409 6.806618 7.744245 38 H 6.936644 5.244642 7.785593 6.317966 7.521585 39 H 8.811551 7.019142 9.696232 8.094237 9.382617 40 H 11.148404 10.234064 12.384023 11.564575 12.581120 41 H 11.224395 9.493881 12.157797 10.573597 11.867257 42 H 9.172665 8.482698 10.282023 9.669648 10.513951 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613605 8.111349 10.314281 8.924568 10.002774 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320151 3.263547 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585391 3.458180 3.474123 39 H 10.530979 4.299394 4.528266 4.585514 3.528660 40 H 13.938369 4.494636 6.149186 4.652194 6.463426 41 H 13.012006 5.787591 6.604601 6.125179 5.557259 42 H 11.782197 4.908985 3.592256 2.550534 6.832417 43 H 6.639450 5.148675 4.663679 5.376073 5.918428 44 H 10.974775 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843815 5.922739 7.083106 6.687642 46 H 4.600573 5.566148 4.424475 5.963704 3.823706 47 H 2.673619 8.956552 7.701477 9.117139 8.181562 48 H 2.675608 8.044565 6.640960 8.301172 6.083942 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431615 0.000000 40 H 4.968737 6.161685 6.061821 4.950633 0.000000 41 H 4.505102 6.273832 4.788153 2.502343 4.298725 42 H 6.416382 7.182851 4.510509 5.360220 4.660051 43 H 6.816811 5.595017 6.660495 8.341606 9.345372 44 H 7.260884 8.336727 3.672704 4.689562 7.132966 45 H 7.995271 6.722463 7.465091 9.317529 11.187424 46 H 5.528224 4.943675 4.332787 5.999789 9.475937 47 H 9.728069 8.523235 8.816525 10.754362 13.287981 48 H 7.844804 7.220414 6.403083 8.068145 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480481 7.601266 0.000000 44 H 5.831088 4.164493 9.289954 0.000000 45 H 11.663237 9.220879 2.266872 10.095230 0.000000 46 H 8.473799 7.927306 4.788889 7.359014 4.295808 47 H 13.209492 11.097364 4.713986 11.244247 2.455381 48 H 10.516985 10.071891 6.344090 8.886224 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707388932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2137 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000234 -0.000001370 -0.000000978 2 9 0.000000153 -0.000001108 -0.000000296 3 9 -0.000000080 0.000000410 -0.000000053 4 8 -0.000000030 0.000000546 0.000000217 5 7 -0.000000112 -0.000000577 0.000001450 6 7 0.000000111 -0.000000022 -0.000000596 7 7 -0.000000045 0.000000231 0.000001453 8 7 0.000000029 -0.000000678 0.000002285 9 7 -0.000000197 0.000001274 -0.000000029 10 6 -0.000000025 -0.000000080 0.000000070 11 6 0.000000049 -0.000000149 -0.000000719 12 6 0.000000096 -0.000000725 0.000000565 13 6 -0.000000048 0.000000118 -0.000000042 14 6 0.000000052 0.000000421 -0.000001262 15 6 0.000000116 -0.000000484 -0.000000649 16 6 0.000000009 -0.000000456 -0.000000098 17 6 -0.000000077 0.000000779 0.000000190 18 6 0.000000122 -0.000000478 -0.000000691 19 6 0.000000113 -0.000000355 -0.000000145 20 6 -0.000000183 0.000000887 0.000000123 21 6 -0.000000156 -0.000000700 0.000001652 22 6 0.000000228 -0.000001148 -0.000000824 23 6 0.000000009 0.000000329 0.000000009 24 6 0.000000056 -0.000000080 -0.000000562 25 6 -0.000000412 0.000000135 0.000002359 26 6 0.000000043 -0.000000439 -0.000000625 27 6 -0.000000055 0.000000605 -0.000000300 28 6 0.000000009 -0.000000155 -0.000000303 29 6 -0.000000292 0.000000937 -0.000000214 30 6 -0.000000133 0.000000632 -0.000000339 31 6 0.000000126 0.000001059 -0.000000236 32 1 0.000000205 -0.000000608 -0.000000925 33 1 0.000000060 -0.000000616 0.000000631 34 1 0.000000094 -0.000001127 0.000000403 35 1 -0.000000019 0.000000896 -0.000001079 36 1 0.000000033 0.000000646 -0.000001253 37 1 0.000000108 0.000000306 -0.000001789 38 1 -0.000000192 0.000000728 0.000000784 39 1 -0.000000168 0.000001216 0.000000255 40 1 0.000000139 -0.000000806 -0.000000293 41 1 -0.000000213 0.000001417 0.000000216 42 1 0.000000084 -0.000001371 0.000001481 43 1 0.000000296 -0.000001576 -0.000000892 44 1 -0.000000274 0.000000442 0.000002657 45 1 0.000000219 -0.000000951 -0.000000805 46 1 -0.000000054 0.000000867 -0.000000220 47 1 0.000000160 -0.000000334 -0.000000553 48 1 -0.000000187 0.000001513 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000723 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 0.000000049 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 91 DE= -3.05D-11 DEPred=-4.56D-12 R= 6.68D+00 Trust test= 6.68D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00220 0.00303 0.00351 0.00531 Eigenvalues --- 0.00598 0.00974 0.01301 0.01432 0.01492 Eigenvalues --- 0.01799 0.01922 0.01981 0.02054 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02164 0.02174 Eigenvalues --- 0.02186 0.02197 0.02202 0.02229 0.02238 Eigenvalues --- 0.02246 0.02265 0.02269 0.02293 0.02431 Eigenvalues --- 0.02481 0.02515 0.02609 0.02890 0.03896 Eigenvalues --- 0.04869 0.04923 0.05523 0.05611 0.05688 Eigenvalues --- 0.05695 0.05849 0.06197 0.06546 0.06730 Eigenvalues --- 0.06933 0.08240 0.08360 0.09349 0.12464 Eigenvalues --- 0.14664 0.14924 0.15436 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16014 0.16019 Eigenvalues --- 0.16062 0.16093 0.16211 0.16888 0.17721 Eigenvalues --- 0.17817 0.18776 0.20140 0.22032 0.22233 Eigenvalues --- 0.22728 0.22901 0.23305 0.24036 0.24098 Eigenvalues --- 0.24468 0.24670 0.24859 0.24964 0.25045 Eigenvalues --- 0.25126 0.25815 0.25846 0.26431 0.27165 Eigenvalues --- 0.27440 0.28474 0.29456 0.30430 0.30889 Eigenvalues --- 0.32420 0.33094 0.33655 0.34444 0.34498 Eigenvalues --- 0.34541 0.34572 0.34817 0.34992 0.35220 Eigenvalues --- 0.35398 0.35430 0.35485 0.35515 0.35549 Eigenvalues --- 0.35586 0.35669 0.35724 0.36021 0.36075 Eigenvalues --- 0.36274 0.41412 0.42048 0.42478 0.42857 Eigenvalues --- 0.43122 0.44578 0.44979 0.45629 0.46338 Eigenvalues --- 0.46657 0.47089 0.47532 0.47581 0.47716 Eigenvalues --- 0.48397 0.48932 0.49786 0.50375 0.52707 Eigenvalues --- 0.53319 0.54555 0.55699 0.56723 0.61094 Eigenvalues --- 0.63613 0.67316 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.85229200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26739 0.73261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 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3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 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=-1.617566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730748 2.573137 2 9 0 -3.567917 -1.090230 1.752932 3 9 0 -7.014348 -1.105427 -1.411755 4 8 0 -0.869917 0.259114 -1.274027 5 7 0 -2.106305 2.040717 0.703477 6 7 0 1.543501 -1.027871 0.242235 7 7 0 -1.797457 2.734072 -0.414092 8 7 0 -3.462430 3.760857 0.708588 9 7 0 8.630854 0.988208 -1.660696 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574980 0.260692 12 6 0 -1.417049 0.802583 1.005374 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804279 -2.529808 -0.933112 15 6 0 0.472515 -1.397059 0.874959 16 6 0 -3.968321 -0.881653 0.476791 17 6 0 -3.517374 -0.273635 -1.770357 18 6 0 2.644711 -0.978639 1.067318 19 6 0 -5.305812 -1.104433 0.193779 20 6 0 -4.851175 -0.484634 -2.105996 21 6 0 -3.101087 2.664945 1.355262 22 6 0 2.396621 -1.327557 2.372470 23 6 0 -5.725535 -0.896830 -1.112145 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640838 3.753588 -0.366394 26 6 0 5.121915 -0.609006 1.254146 27 6 0 3.997747 -0.117074 -0.824961 28 6 0 6.328520 -0.209955 0.703446 29 6 0 5.199912 0.283663 -1.386343 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618762 0.652837 -1.196237 32 1 0 -1.537151 -2.017064 1.025091 33 1 0 -0.355837 1.022709 1.147672 34 1 0 -1.831617 0.413289 1.935266 35 1 0 -0.144042 -2.117020 -1.697063 36 1 0 -1.793261 -2.690974 -1.369758 37 1 0 -0.407323 -3.496456 -0.612082 38 1 0 -1.048425 1.217788 -1.335575 39 1 0 -2.809546 0.040312 -2.529203 40 1 0 -5.992640 -1.428035 0.966599 41 1 0 -5.212718 -0.335082 -3.117052 42 1 0 -3.517942 2.295161 2.281807 43 1 0 3.079460 -1.364561 3.209120 44 1 0 -2.653855 4.514880 -1.134214 45 1 0 5.107765 -0.963846 2.279555 46 1 0 3.082830 -0.086463 -1.406066 47 1 0 7.238777 -0.247463 1.292399 48 1 0 5.236068 0.631723 -2.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083346 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127294 4.790622 7 N 5.942568 4.738756 6.553856 2.779430 1.350959 8 N 7.164027 4.963349 6.386916 4.786866 2.190430 9 N 9.355744 12.836774 15.786628 9.536548 11.044622 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400743 5.641015 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965353 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191807 6.585957 25 C 7.083210 5.367829 6.620452 4.021356 2.089085 26 C 4.708440 8.717427 12.435527 6.561048 7.718254 27 C 4.974110 8.051822 11.071919 4.902788 6.652191 28 C 6.082935 9.990784 13.539131 7.479835 8.729937 29 C 6.292520 9.413685 12.293021 6.070918 7.799705 30 C 6.769716 10.309805 13.480322 7.274466 8.771646 31 C 8.195134 11.699473 14.739941 8.498161 10.005601 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289651 3.892083 7.444151 2.590749 2.073110 34 H 3.410938 2.304030 6.353719 3.353833 2.059436 35 H 4.378512 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932299 5.456690 3.092693 5.175442 37 H 3.819360 4.623047 7.071723 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869571 3.426818 6.118109 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690764 44 H 8.018333 6.370901 7.118903 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060896 7.972091 46 H 4.900066 7.430966 10.148464 3.970021 5.991844 47 H 6.784564 10.849285 14.532726 8.520216 9.639147 48 H 7.115454 9.891037 12.413438 6.222523 8.099994 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646677 12.631255 0.000000 10 C 3.225518 2.977055 4.497122 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397247 1.547147 13 C 4.669055 3.428181 4.405818 11.816217 1.535060 14 C 3.024786 5.381841 7.023775 10.095917 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518747 4.310428 4.675741 12.915279 2.578405 17 C 5.498350 3.720734 4.735537 12.214078 2.547520 18 C 1.376899 5.975923 7.738778 6.866181 4.436943 19 C 6.849912 5.235664 5.228205 14.214390 3.868260 20 C 6.833826 4.748452 5.279650 13.569549 3.843523 21 C 6.037211 2.198828 1.322792 12.228895 3.601931 22 C 2.314201 6.469316 7.936557 7.777844 4.815227 23 C 7.395296 5.394490 5.489150 14.490003 4.333707 24 C 2.452437 6.680762 8.575518 5.396151 5.542291 25 C 6.382904 1.324002 1.353016 11.677910 4.126075 26 C 3.742253 7.863644 9.648022 4.833224 6.833447 27 C 2.826974 6.471649 8.546600 4.835885 5.595189 28 C 4.876280 8.714797 10.565514 3.510769 7.929395 29 C 4.212093 7.477496 9.566388 3.513262 6.886451 30 C 5.070274 8.547302 10.533279 2.592311 7.958394 31 C 6.465507 9.675147 11.665375 1.162981 9.275065 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938057 2.728761 4.164272 9.415346 2.158745 34 H 4.041623 3.302527 3.920523 11.078121 2.193748 35 H 2.791939 5.283265 7.165773 9.308198 2.826725 36 H 4.061824 5.508578 6.980815 11.058173 2.766534 37 H 3.260289 6.386795 7.984137 10.143986 3.501833 38 H 3.774990 1.925953 4.058722 9.687458 1.934130 39 H 5.269810 3.571324 4.975139 11.512409 2.705360 40 H 7.581442 6.068691 5.778680 15.052824 4.731482 41 H 7.577022 5.328198 5.871605 13.982723 4.713250 42 H 6.389100 3.228093 2.150899 12.839185 4.010022 43 H 3.357817 7.328764 8.678646 7.750393 5.835051 44 H 7.087629 2.103157 2.149015 11.834663 4.960986 45 H 4.105941 8.283261 9.911559 5.634558 7.129686 46 H 2.443907 5.723341 7.881247 5.656883 4.807885 47 H 5.843634 9.667223 11.442172 3.490778 8.910941 48 H 4.841599 7.608358 9.757122 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550334 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694216 8.339658 6.602526 4.730933 27 C 5.215049 5.789293 7.050696 5.375168 4.117687 28 C 7.360034 7.817304 9.441142 7.677035 5.977577 29 C 6.577041 7.055052 8.319618 6.646153 5.503325 30 C 7.541239 7.980814 9.438548 7.701966 6.306682 31 C 8.915675 9.301365 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878736 8.610588 6.908381 4.862726 46 H 4.558421 5.182119 6.200690 4.615543 3.706006 47 H 8.301081 8.724008 10.427181 8.651748 6.875909 48 H 7.039287 7.482003 8.566467 6.976530 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310225 6.809759 4.518635 4.996295 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894755 4.354072 7.237854 5.569222 5.086681 26 C 9.127486 9.159553 2.511587 10.493204 10.524664 27 C 8.107859 7.575970 2.480669 9.411106 8.948719 28 C 10.321215 10.152112 3.780704 11.679792 11.530568 29 C 9.427922 8.743519 3.760706 10.714189 10.106065 30 C 10.462557 9.972275 4.273898 11.786861 11.347208 31 C 11.807378 11.189347 5.703207 13.117346 12.554714 32 H 2.738681 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844842 4.088381 5.589677 4.998902 36 H 3.378501 2.996093 5.344813 4.159300 3.841981 37 H 4.550115 4.626077 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797785 7.083152 4.371908 5.362611 43 H 7.574301 8.336877 2.219292 8.914748 9.587477 44 H 5.783228 4.907159 7.943569 6.353984 5.546866 45 H 9.253758 9.553596 2.745245 10.621338 10.892346 46 H 7.341403 6.612899 2.665625 8.600295 7.974765 47 H 11.254619 11.183736 4.657330 12.621731 12.560744 48 H 9.765429 8.823592 4.628496 10.997374 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792450 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630087 7.918542 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050896 27 C 7.930097 3.775240 9.758725 1.402679 7.698255 28 C 9.879646 4.415258 12.209358 2.425239 9.864260 29 C 9.060546 4.958139 10.992459 2.425382 8.634700 30 C 9.979900 5.222074 12.164124 2.803843 9.679818 31 C 11.201513 6.627849 13.434240 4.233172 10.750009 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820983 6.133926 4.623978 3.869279 34 H 2.649134 4.593440 5.115244 6.025268 4.136432 35 H 6.397499 4.862028 5.743175 4.889227 6.516802 36 H 6.149960 5.780856 4.329907 6.392617 6.577043 37 H 7.006402 4.633981 5.940665 5.357951 7.590262 38 H 3.680800 5.665397 5.137791 5.606101 3.147280 39 H 4.697102 7.280222 3.374801 7.422252 4.300537 40 H 5.026393 8.506837 2.162106 9.978846 6.313530 41 H 5.784526 9.435142 2.144341 9.843349 5.558588 42 H 1.081201 6.936451 5.155694 8.182322 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467678 44 H 3.133651 8.481639 6.222725 8.482692 1.081334 45 H 9.022621 2.737009 11.352026 2.164310 9.449660 46 H 7.309994 4.035906 8.850445 2.145746 6.970458 47 H 10.742386 5.077364 13.201398 3.408886 10.787345 48 H 9.372517 5.899548 11.143885 3.409092 8.716734 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716608 4.913663 6.811566 6.150917 7.004310 34 H 7.061205 6.471601 8.276089 7.777679 8.598580 35 H 6.222061 4.681320 7.161941 5.866658 7.015296 36 H 7.683692 6.360624 8.741679 7.599553 8.710864 37 H 6.510964 5.556094 7.609421 6.806605 7.744245 38 H 6.936637 5.244658 7.785588 6.317981 7.521589 39 H 8.811550 7.019148 9.696231 8.094243 9.382620 40 H 11.148401 10.234068 12.384021 11.564579 12.581120 41 H 11.224395 9.493886 12.157797 10.573602 11.867260 42 H 9.172644 8.482716 10.282006 9.669665 10.513951 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613588 8.111377 10.314268 8.924596 10.002781 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263548 0.000000 34 H 9.958582 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686698 4.034336 2.585392 3.458180 3.474123 39 H 10.530982 4.299394 4.528266 4.585514 3.528661 40 H 13.938370 4.494637 6.149185 4.652193 6.463428 41 H 13.012010 5.787591 6.604601 6.125179 5.557261 42 H 11.782198 4.908986 3.592255 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376071 5.918428 44 H 10.974784 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922712 7.083083 6.687658 46 H 4.600573 5.566145 4.424508 5.963727 3.823682 47 H 2.673619 8.956554 7.701458 9.117123 8.181573 48 H 2.675608 8.044562 6.640984 8.301190 6.083925 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968739 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360223 4.660053 43 H 6.816811 5.595017 6.660497 8.341607 9.345370 44 H 7.260883 8.336727 3.672705 4.689562 7.132962 45 H 7.995287 6.722490 7.465076 9.317526 11.187418 46 H 5.528206 4.943646 4.332817 5.999800 9.475944 47 H 9.728080 8.523254 8.816514 10.754359 13.287976 48 H 7.844790 7.220391 6.403107 8.068154 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480482 7.601262 0.000000 44 H 5.831085 4.164493 9.289955 0.000000 45 H 11.663236 9.220843 2.266867 10.095196 0.000000 46 H 8.473806 7.927341 4.788892 7.359063 4.295808 47 H 13.209491 11.097336 4.713984 11.244222 2.455380 48 H 10.516992 10.071920 6.344093 8.886270 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706327973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1330 383. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000262 -0.000001340 -0.000000920 2 9 0.000000175 -0.000001113 -0.000000265 3 9 -0.000000047 0.000000417 -0.000000043 4 8 -0.000000115 0.000000655 0.000000256 5 7 -0.000000036 -0.000000410 0.000001198 6 7 0.000000078 -0.000000058 -0.000000608 7 7 -0.000000207 0.000000105 0.000001735 8 7 -0.000000205 -0.000000474 0.000002332 9 7 -0.000000171 0.000001279 -0.000000032 10 6 -0.000000007 0.000000011 0.000000041 11 6 0.000000078 -0.000000186 -0.000000736 12 6 0.000000016 -0.000000574 0.000000593 13 6 -0.000000019 0.000000094 0.000000008 14 6 0.000000049 0.000000451 -0.000001247 15 6 0.000000114 -0.000000468 -0.000000727 16 6 0.000000073 -0.000000442 -0.000000174 17 6 -0.000000105 0.000000771 0.000000169 18 6 0.000000132 -0.000000454 -0.000000653 19 6 0.000000057 -0.000000361 -0.000000168 20 6 -0.000000126 0.000000889 0.000000138 21 6 0.000000033 -0.000000999 0.000001723 22 6 0.000000225 -0.000001164 -0.000000841 23 6 -0.000000044 0.000000316 -0.000000019 24 6 0.000000056 -0.000000092 -0.000000532 25 6 -0.000000109 0.000000003 0.000002160 26 6 0.000000094 -0.000000444 -0.000000647 27 6 -0.000000056 0.000000617 -0.000000280 28 6 0.000000055 -0.000000100 -0.000000492 29 6 -0.000000142 0.000000976 -0.000000176 30 6 -0.000000075 0.000000617 -0.000000264 31 6 -0.000000079 0.000000999 -0.000000160 32 1 0.000000166 -0.000000629 -0.000000916 33 1 0.000000016 -0.000000646 0.000000621 34 1 0.000000121 -0.000001129 0.000000397 35 1 -0.000000025 0.000000890 -0.000001069 36 1 0.000000028 0.000000639 -0.000001258 37 1 0.000000118 0.000000298 -0.000001787 38 1 -0.000000146 0.000000631 0.000000769 39 1 -0.000000189 0.000001208 0.000000274 40 1 0.000000133 -0.000000804 -0.000000288 41 1 -0.000000209 0.000001412 0.000000238 42 1 0.000000037 -0.000001381 0.000001530 43 1 0.000000283 -0.000001577 -0.000000901 44 1 -0.000000307 0.000000497 0.000002641 45 1 0.000000207 -0.000000992 -0.000000828 46 1 -0.000000093 0.000000893 -0.000000213 47 1 0.000000108 -0.000000366 -0.000000595 48 1 -0.000000201 0.000001533 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000722 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 0.000000015 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 92 DE= 1.23D-11 DEPred=-1.62D-11 R=-7.59D-01 Trust test=-7.59D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00268 0.00288 0.00359 0.00519 Eigenvalues --- 0.00563 0.00971 0.01296 0.01427 0.01490 Eigenvalues --- 0.01798 0.01919 0.01974 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02153 0.02163 0.02174 Eigenvalues --- 0.02185 0.02196 0.02202 0.02226 0.02236 Eigenvalues --- 0.02246 0.02264 0.02269 0.02291 0.02415 Eigenvalues --- 0.02483 0.02516 0.02611 0.02887 0.03886 Eigenvalues --- 0.04853 0.04914 0.05524 0.05608 0.05689 Eigenvalues --- 0.05695 0.05857 0.06209 0.06539 0.06713 Eigenvalues --- 0.06930 0.08205 0.08354 0.09335 0.12367 Eigenvalues --- 0.14567 0.14880 0.15464 0.15977 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16021 Eigenvalues --- 0.16062 0.16092 0.16199 0.16869 0.17704 Eigenvalues --- 0.17806 0.18779 0.20354 0.22032 0.22259 Eigenvalues --- 0.22738 0.22921 0.23244 0.23969 0.24103 Eigenvalues --- 0.24394 0.24666 0.24875 0.24965 0.25058 Eigenvalues --- 0.25138 0.25820 0.25843 0.26375 0.27162 Eigenvalues --- 0.27428 0.28478 0.29471 0.30442 0.30822 Eigenvalues --- 0.32417 0.33084 0.33683 0.34444 0.34499 Eigenvalues --- 0.34531 0.34547 0.34820 0.34911 0.35196 Eigenvalues --- 0.35398 0.35430 0.35482 0.35511 0.35542 Eigenvalues --- 0.35588 0.35670 0.35720 0.36011 0.36072 Eigenvalues --- 0.36308 0.41314 0.41890 0.42464 0.42847 Eigenvalues --- 0.43123 0.44599 0.44931 0.45629 0.46321 Eigenvalues --- 0.46673 0.47015 0.47535 0.47576 0.47678 Eigenvalues --- 0.48401 0.48907 0.49749 0.50362 0.52524 Eigenvalues --- 0.53248 0.54475 0.55564 0.56692 0.61058 Eigenvalues --- 0.63604 0.67283 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.64316174D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11794665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 -0.00000 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-0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 -0.00000 -0.00000 -0.90783 D31 1.25810 -0.00000 0.00000 -0.00000 -0.00000 1.25810 D32 -2.97603 0.00000 0.00000 -0.00000 -0.00000 -2.97603 D33 -2.97807 0.00000 0.00000 -0.00000 -0.00000 -2.97807 D34 -0.81215 -0.00000 0.00000 -0.00000 -0.00000 -0.81215 D35 1.23691 0.00000 0.00000 -0.00000 -0.00000 1.23691 D36 1.18837 -0.00000 0.00000 -0.00000 -0.00000 1.18837 D37 -2.92889 -0.00000 0.00000 -0.00000 -0.00000 -2.92889 D38 -0.87983 0.00000 0.00000 -0.00000 -0.00000 -0.87983 D39 1.16345 -0.00000 0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 0.00000 0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 0.00000 0.00000 -0.00000 -0.00000 -3.06912 D43 1.12959 0.00000 0.00000 -0.00000 -0.00000 1.12959 D44 -0.97028 0.00000 0.00000 -0.00000 -0.00000 -0.97028 D45 -0.96422 -0.00000 0.00000 -0.00000 -0.00000 -0.96422 D46 -3.04869 -0.00000 0.00000 -0.00000 -0.00000 -3.04869 D47 1.13463 -0.00000 0.00000 -0.00000 -0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 -0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02160 D60 -3.11831 0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 0.00000 0.00000 0.00000 0.00000 1.93801 D64 -1.23221 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D87 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04038 0.00000 0.00000 0.00003 0.00003 -3.04036 D90 0.10195 0.00000 0.00000 0.00003 0.00003 0.10198 D91 0.10660 0.00000 0.00000 0.00003 0.00003 0.10662 D92 -3.03425 0.00000 0.00000 0.00003 0.00003 -3.03422 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.998624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730741 2.573142 2 9 0 -3.567918 -1.090227 1.752934 3 9 0 -7.014346 -1.105433 -1.411756 4 8 0 -0.869916 0.259112 -1.274026 5 7 0 -2.106306 2.040719 0.703472 6 7 0 1.543501 -1.027870 0.242238 7 7 0 -1.797455 2.734072 -0.414098 8 7 0 -3.462432 3.760858 0.708577 9 7 0 8.630852 0.988211 -1.660697 10 6 0 -1.555183 -0.221018 -0.146503 11 6 0 -0.890259 -1.574979 0.260697 12 6 0 -1.417050 0.802586 1.005373 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529810 -0.933105 15 6 0 0.472515 -1.397056 0.874963 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517372 -0.273639 -1.770357 18 6 0 2.644712 -0.978638 1.067320 19 6 0 -5.305812 -1.104434 0.193779 20 6 0 -4.851173 -0.484640 -2.105997 21 6 0 -3.101090 2.664947 1.355253 22 6 0 2.396622 -1.327552 2.372473 23 6 0 -5.725534 -0.896834 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640837 3.753587 -0.366404 26 6 0 5.121921 -0.609035 1.254137 27 6 0 3.997741 -0.117046 -0.824951 28 6 0 6.328525 -0.209983 0.703436 29 6 0 5.199906 0.283692 -1.386333 30 6 0 6.375431 0.240847 -0.624068 31 6 0 7.618761 0.652839 -1.196237 32 1 0 -1.537151 -2.017060 1.025097 33 1 0 -0.355839 1.022712 1.147671 34 1 0 -1.831619 0.413294 1.935265 35 1 0 -0.144042 -2.117024 -1.697057 36 1 0 -1.793261 -2.690978 -1.369750 37 1 0 -0.407322 -3.496457 -0.612072 38 1 0 -1.048423 1.217786 -1.335577 39 1 0 -2.809544 0.040306 -2.529203 40 1 0 -5.992641 -1.428035 0.966600 41 1 0 -5.212715 -0.335090 -3.117053 42 1 0 -3.517947 2.295165 2.281798 43 1 0 3.079461 -1.364552 3.209123 44 1 0 -2.653852 4.514877 -1.134226 45 1 0 5.107775 -0.963900 2.279536 46 1 0 3.082820 -0.086413 -1.406049 47 1 0 7.238787 -0.247514 1.292381 48 1 0 5.236057 0.631775 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083347 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330356 8.716562 3.127293 4.790622 7 N 5.942568 4.738757 6.553859 2.779430 1.350959 8 N 7.164029 4.963349 6.386916 4.786865 2.190430 9 N 9.355744 12.836774 15.786626 9.536546 11.044620 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251343 9.972928 4.400743 5.641016 19 C 6.530439 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965354 3.804920 6.098007 4.204675 1.343158 22 C 1.713465 6.001324 10.145741 5.146332 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627495 11.131508 5.191806 6.585958 25 C 7.083210 5.367830 6.620454 4.021355 2.089085 26 C 4.708440 8.717433 12.435528 6.561052 7.718270 27 C 4.974109 8.051818 11.071916 4.902780 6.652174 28 C 6.082935 9.990789 13.539132 7.479838 8.729951 29 C 6.292519 9.413681 12.293017 6.070911 7.799690 30 C 6.769715 10.309805 13.480321 7.274465 8.771645 31 C 8.195134 11.699473 14.739939 8.498160 10.005600 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289651 3.892082 7.444152 2.590749 2.073110 34 H 3.410940 2.304030 6.353719 3.353833 2.059437 35 H 4.378512 4.967864 6.950237 2.520292 5.186506 36 H 4.785720 3.932298 5.456688 3.092694 5.175442 37 H 3.819360 4.623047 7.071722 3.841416 5.939488 38 H 5.213687 4.605830 6.402764 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931587 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869574 3.426816 6.118106 4.878674 2.132741 43 H 2.448619 6.810535 11.104261 6.191324 6.690765 44 H 8.018333 6.370903 7.118906 4.616656 3.130240 45 H 4.440945 8.692578 12.672470 7.060903 7.972118 46 H 4.900066 7.430957 10.148458 3.970005 5.991811 47 H 6.784565 10.849292 14.532728 8.520222 9.639169 48 H 7.115453 9.891031 12.413432 6.222512 8.099968 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646673 12.631253 0.000000 10 C 3.225518 2.977055 4.497121 10.368719 0.000000 11 C 2.494565 4.454915 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397246 1.547147 13 C 4.669054 3.428182 4.405816 11.816216 1.535060 14 C 3.024785 5.381842 7.023774 10.095918 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675741 12.915278 2.578405 17 C 5.498349 3.720736 4.735536 12.214076 2.547520 18 C 1.376899 5.975923 7.738780 6.866181 4.436943 19 C 6.849912 5.235666 5.228205 14.214389 3.868260 20 C 6.833825 4.748455 5.279648 13.569547 3.843523 21 C 6.037212 2.198828 1.322792 12.228895 3.601930 22 C 2.314201 6.469316 7.936560 7.777843 4.815228 23 C 7.395295 5.394492 5.489149 14.490001 4.333707 24 C 2.452437 6.680761 8.575520 5.396151 5.542291 25 C 6.382904 1.324001 1.353016 11.677906 4.126074 26 C 3.742252 7.863659 9.648042 4.833224 6.833451 27 C 2.826975 6.471628 8.546580 4.835885 5.595182 28 C 4.876280 8.714809 10.565531 3.510769 7.929399 29 C 4.212094 7.477477 9.566370 3.513263 6.886446 30 C 5.070274 8.547299 10.533279 2.592311 7.958393 31 C 6.465507 9.675143 11.665373 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938058 2.728760 4.164273 9.415346 2.158745 34 H 4.041625 3.302527 3.920523 11.078122 2.193748 35 H 2.791939 5.283265 7.165772 9.308200 2.826725 36 H 4.061824 5.508579 6.980814 11.058174 2.766535 37 H 3.260288 6.386795 7.984136 10.143986 3.501833 38 H 3.774989 1.925953 4.058721 9.687455 1.934130 39 H 5.269809 3.571326 4.975137 11.512406 2.705360 40 H 7.581442 6.068693 5.778680 15.052823 4.731482 41 H 7.577020 5.328201 5.871604 13.982720 4.713250 42 H 6.389101 3.228093 2.150899 12.839186 4.010021 43 H 3.357817 7.328762 8.678648 7.750392 5.835051 44 H 7.087628 2.103157 2.149015 11.834657 4.960986 45 H 4.105938 8.283288 9.911594 5.634558 7.129694 46 H 2.443910 5.723302 7.881209 5.656883 4.807873 47 H 5.843632 9.667243 11.442200 3.490778 8.910948 48 H 4.841600 7.608326 9.757088 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550335 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694229 8.339661 6.602518 4.730932 27 C 5.215050 5.789281 7.050691 5.375177 4.117688 28 C 7.360033 7.817314 9.441145 7.677028 5.977576 29 C 6.577042 7.055042 8.319613 6.646161 5.503326 30 C 7.541239 7.980814 9.438547 7.701966 6.306681 31 C 8.915675 9.301365 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927143 6.401561 5.615645 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358108 6.878758 8.610594 6.908366 4.862724 46 H 4.558424 5.182095 6.200680 4.615561 3.706007 47 H 8.301080 8.724024 10.427186 8.651738 6.875908 48 H 7.039289 7.481985 8.566460 6.976543 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755284 4.310223 6.809762 4.518634 4.996294 22 C 6.656195 7.297198 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168527 25 C 4.894756 4.354072 7.237855 5.569224 5.086683 26 C 9.127490 9.159554 2.511587 10.493206 10.524665 27 C 8.107854 7.575965 2.480669 9.411102 8.948715 28 C 10.321218 10.152113 3.780704 11.679794 11.530569 29 C 9.427918 8.743514 3.760706 10.714185 10.106060 30 C 10.462557 9.972273 4.273897 11.786861 11.347206 31 C 11.807377 11.189345 5.703207 13.117345 12.554712 32 H 2.738681 3.843873 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172084 5.124041 35 H 4.569121 3.844840 4.088380 5.589675 4.998899 36 H 3.378499 2.996093 5.344813 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917035 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681447 4.797782 7.083156 4.371905 5.362607 43 H 7.574302 8.336877 2.219292 8.914750 9.587477 44 H 5.783229 4.907160 7.943569 6.353986 5.546867 45 H 9.253765 9.553599 2.745244 10.621343 10.892348 46 H 7.341395 6.612890 2.665625 8.600288 7.974758 47 H 11.254625 11.183738 4.657330 12.621735 12.560746 48 H 9.765422 8.823584 4.628496 10.997368 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792453 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630089 7.918542 0.000000 26 C 8.851389 3.032193 11.106277 1.402987 9.050914 27 C 7.930081 3.775239 9.758721 1.402678 7.698233 28 C 9.879663 4.415258 12.209359 2.425239 9.864275 29 C 9.060530 4.958138 10.992455 2.425382 8.634679 30 C 9.979901 5.222073 12.164123 2.803842 9.679816 31 C 11.201513 6.627848 13.434239 4.233171 10.750006 32 H 4.947333 4.214904 4.833763 5.688160 6.037778 33 H 3.205687 3.820984 6.133927 4.623980 3.869279 34 H 2.649134 4.593443 5.115244 6.025271 4.136432 35 H 6.397498 4.862028 5.743173 4.889226 6.516801 36 H 6.149959 5.780855 4.329905 6.392616 6.577043 37 H 7.006401 4.633979 5.940664 5.357949 7.590262 38 H 3.680799 5.665396 5.137792 5.606099 3.147279 39 H 4.697100 7.280222 3.374801 7.422251 4.300537 40 H 5.026393 8.506839 2.162106 9.978847 6.313532 41 H 5.784524 9.435141 2.144341 9.843348 5.558589 42 H 1.081201 6.936456 5.155691 8.182326 3.147903 43 H 7.607425 1.080565 9.819372 2.949652 8.467677 44 H 3.133651 8.481639 6.222728 8.482692 1.081334 45 H 9.022654 2.737011 11.352030 2.164309 9.449692 46 H 7.309960 4.035904 8.850439 2.145746 6.970417 47 H 10.742413 5.077365 13.201400 3.408886 10.787370 48 H 9.372489 5.899546 11.143879 3.409092 8.716698 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716623 4.913649 6.811579 6.150905 7.004310 34 H 7.061218 6.471591 8.276100 7.777670 8.598581 35 H 6.222053 4.681330 7.161934 5.866666 7.015297 36 H 7.683684 6.360632 8.741673 7.599561 8.710865 37 H 6.510950 5.556107 7.609410 6.806616 7.744245 38 H 6.936644 5.244644 7.785594 6.317968 7.521586 39 H 8.811551 7.019143 9.696232 8.094237 9.382618 40 H 11.148404 10.234065 12.384023 11.564575 12.581120 41 H 11.224395 9.493881 12.157797 10.573598 11.867258 42 H 9.172664 8.482701 10.282023 9.669652 10.513953 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613605 8.111354 10.314282 8.924573 10.002777 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263547 0.000000 34 H 9.958583 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474123 39 H 10.530980 4.299394 4.528266 4.585514 3.528660 40 H 13.938370 4.494637 6.149186 4.652194 6.463426 41 H 13.012007 5.787591 6.604601 6.125179 5.557259 42 H 11.782199 4.908985 3.592256 2.550534 6.832418 43 H 6.639451 5.148674 4.663679 5.376073 5.918428 44 H 10.974779 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843815 5.922737 7.083105 6.687643 46 H 4.600573 5.566148 4.424480 5.963707 3.823703 47 H 2.673619 8.956552 7.701477 9.117139 8.181563 48 H 2.675608 8.044565 6.640964 8.301175 6.083940 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431614 0.000000 40 H 4.968737 6.161684 6.061821 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502344 4.298725 42 H 6.416382 7.182851 4.510509 5.360220 4.660051 43 H 6.816811 5.595017 6.660495 8.341606 9.345372 44 H 7.260884 8.336727 3.672704 4.689562 7.132965 45 H 7.995273 6.722465 7.465090 9.317529 11.187423 46 H 5.528222 4.943672 4.332790 5.999790 9.475938 47 H 9.728070 8.523236 8.816525 10.754362 13.287981 48 H 7.844803 7.220411 6.403087 8.068146 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480481 7.601266 0.000000 44 H 5.831087 4.164493 9.289954 0.000000 45 H 11.663237 9.220877 2.266872 10.095228 0.000000 46 H 8.473800 7.927310 4.788889 7.359020 4.295808 47 H 13.209492 11.097363 4.713985 11.244247 2.455381 48 H 10.516986 10.071895 6.344090 8.886231 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706967051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2425 915. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000242 -0.000001379 -0.000000981 2 9 0.000000162 -0.000001110 -0.000000282 3 9 -0.000000056 0.000000416 -0.000000045 4 8 -0.000000054 0.000000569 0.000000224 5 7 -0.000000066 -0.000000579 0.000001405 6 7 0.000000061 -0.000000054 -0.000000607 7 7 -0.000000093 0.000000185 0.000001505 8 7 -0.000000011 -0.000000637 0.000002256 9 7 -0.000000159 0.000001285 -0.000000041 10 6 0.000000003 -0.000000056 0.000000069 11 6 0.000000072 -0.000000157 -0.000000714 12 6 0.000000074 -0.000000683 0.000000566 13 6 -0.000000019 0.000000121 -0.000000032 14 6 0.000000056 0.000000428 -0.000001258 15 6 0.000000128 -0.000000452 -0.000000675 16 6 0.000000019 -0.000000463 -0.000000081 17 6 -0.000000116 0.000000777 0.000000147 18 6 0.000000093 -0.000000478 -0.000000678 19 6 0.000000087 -0.000000357 -0.000000152 20 6 -0.000000171 0.000000884 0.000000137 21 6 -0.000000115 -0.000000733 0.000001646 22 6 0.000000226 -0.000001150 -0.000000798 23 6 -0.000000011 0.000000331 -0.000000035 24 6 0.000000064 -0.000000089 -0.000000545 25 6 -0.000000370 0.000000148 0.000002357 26 6 0.000000173 -0.000000419 -0.000000629 27 6 -0.000000024 0.000000636 -0.000000371 28 6 0.000000041 -0.000000068 -0.000000553 29 6 -0.000000048 0.000000952 -0.000000111 30 6 -0.000000017 0.000000651 -0.000000335 31 6 -0.000000263 0.000000933 -0.000000067 32 1 0.000000188 -0.000000615 -0.000000923 33 1 0.000000050 -0.000000624 0.000000626 34 1 0.000000097 -0.000001127 0.000000402 35 1 -0.000000021 0.000000895 -0.000001075 36 1 0.000000027 0.000000643 -0.000001257 37 1 0.000000109 0.000000305 -0.000001789 38 1 -0.000000184 0.000000706 0.000000785 39 1 -0.000000169 0.000001214 0.000000262 40 1 0.000000136 -0.000000806 -0.000000288 41 1 -0.000000208 0.000001415 0.000000233 42 1 0.000000070 -0.000001381 0.000001505 43 1 0.000000302 -0.000001575 -0.000000885 44 1 -0.000000279 0.000000440 0.000002662 45 1 0.000000199 -0.000000965 -0.000000801 46 1 -0.000000090 0.000000867 -0.000000219 47 1 0.000000082 -0.000000346 -0.000000578 48 1 -0.000000218 0.000001499 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000035 Search for a local minimum. Step number 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 93 DE= 7.73D-12 DEPred=-2.00D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00225 0.00299 0.00351 0.00530 Eigenvalues --- 0.00594 0.00974 0.01297 0.01435 0.01490 Eigenvalues --- 0.01799 0.01923 0.01981 0.02055 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02164 0.02174 Eigenvalues --- 0.02186 0.02196 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02265 0.02269 0.02294 0.02429 Eigenvalues --- 0.02479 0.02515 0.02609 0.02890 0.03893 Eigenvalues --- 0.04864 0.04921 0.05523 0.05611 0.05687 Eigenvalues --- 0.05695 0.05851 0.06204 0.06545 0.06721 Eigenvalues --- 0.06933 0.08228 0.08359 0.09347 0.12450 Eigenvalues --- 0.14655 0.14929 0.15452 0.15980 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16012 0.16020 Eigenvalues --- 0.16062 0.16092 0.16211 0.16887 0.17696 Eigenvalues --- 0.17817 0.18775 0.20197 0.22032 0.22229 Eigenvalues --- 0.22729 0.22907 0.23296 0.24024 0.24097 Eigenvalues --- 0.24441 0.24671 0.24853 0.24965 0.25043 Eigenvalues --- 0.25138 0.25814 0.25848 0.26428 0.27164 Eigenvalues --- 0.27446 0.28481 0.29463 0.30419 0.30876 Eigenvalues --- 0.32401 0.33100 0.33649 0.34444 0.34498 Eigenvalues --- 0.34533 0.34571 0.34816 0.34992 0.35215 Eigenvalues --- 0.35397 0.35431 0.35484 0.35516 0.35541 Eigenvalues --- 0.35590 0.35671 0.35728 0.36022 0.36077 Eigenvalues --- 0.36270 0.41337 0.41972 0.42461 0.42857 Eigenvalues --- 0.43139 0.44573 0.44958 0.45647 0.46304 Eigenvalues --- 0.46670 0.47090 0.47549 0.47585 0.47728 Eigenvalues --- 0.48412 0.48927 0.49760 0.50367 0.52686 Eigenvalues --- 0.53273 0.54499 0.55652 0.56728 0.61104 Eigenvalues --- 0.63624 0.67335 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.18351289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04806595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 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D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.656617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730733 2.573130 2 9 0 -3.567918 -1.090245 1.752922 3 9 0 -7.014341 -1.105425 -1.411774 4 8 0 -0.869916 0.259142 -1.274016 5 7 0 -2.106320 2.040714 0.703507 6 7 0 1.543506 -1.027868 0.242227 7 7 0 -1.797479 2.734084 -0.414055 8 7 0 -3.462465 3.760838 0.708635 9 7 0 8.630873 0.988151 -1.660713 10 6 0 -1.555183 -0.221007 -0.146502 11 6 0 -0.890255 -1.574972 0.260680 12 6 0 -1.417055 0.802582 1.005389 13 6 0 -3.035681 -0.462134 -0.472679 14 6 0 -0.804271 -2.529786 -0.933134 15 6 0 0.472518 -1.397052 0.874949 16 6 0 -3.968319 -0.881657 0.476781 17 6 0 -3.517370 -0.273615 -1.770359 18 6 0 2.644715 -0.978632 1.067313 19 6 0 -5.305809 -1.104439 0.193764 20 6 0 -4.851170 -0.484616 -2.106004 21 6 0 -3.101111 2.664923 1.355297 22 6 0 2.396619 -1.327543 2.372466 23 6 0 -5.725530 -0.896826 -1.112158 24 6 0 3.938132 -0.566814 0.502320 25 6 0 -2.640872 3.753590 -0.366347 26 6 0 5.121905 -0.608919 1.254173 27 6 0 3.997773 -0.117174 -0.824998 28 6 0 6.328513 -0.209882 0.703469 29 6 0 5.199942 0.283548 -1.386383 30 6 0 6.375445 0.240817 -0.624079 31 6 0 7.618779 0.652793 -1.196251 32 1 0 -1.537146 -2.017065 1.025074 33 1 0 -0.355845 1.022713 1.147688 34 1 0 -1.831620 0.413275 1.935278 35 1 0 -0.144037 -2.116987 -1.697082 36 1 0 -1.793253 -2.690953 -1.369781 37 1 0 -0.407309 -3.496435 -0.612115 38 1 0 -1.048433 1.217815 -1.335557 39 1 0 -2.809542 0.040342 -2.529201 40 1 0 -5.992638 -1.428052 0.966580 41 1 0 -5.212710 -0.335055 -3.117059 42 1 0 -3.517961 2.295124 2.281838 43 1 0 3.079456 -1.364551 3.209118 44 1 0 -2.653896 4.514890 -1.134158 45 1 0 5.107740 -0.963671 2.279611 46 1 0 3.082868 -0.086627 -1.406126 47 1 0 7.238757 -0.247320 1.292447 48 1 0 5.236112 0.631530 -2.413349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743742 4.679035 0.000000 4 O 4.622005 4.273454 6.295632 0.000000 5 N 5.083327 3.611155 6.201716 2.934841 0.000000 6 N 2.562673 5.330361 8.716564 3.127299 4.790638 7 N 5.942552 4.738748 6.553848 2.779432 1.350959 8 N 7.164007 4.963332 6.386899 4.786867 2.190430 9 N 9.355746 12.836788 15.786632 9.536561 11.044671 10 C 3.867707 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365690 2.391585 3.840325 12 C 3.680090 2.961048 6.388488 2.406320 1.448858 13 C 5.016748 2.372994 4.138292 2.419280 2.917426 14 C 3.915056 4.113990 6.389278 2.810450 5.026271 15 C 1.751724 4.146093 7.833723 3.027071 4.300934 16 C 5.226463 1.353649 3.590956 3.737220 3.472564 17 C 6.256457 3.617036 3.612381 2.745760 3.669767 18 C 2.539318 6.251345 9.972929 4.400743 5.641023 19 C 6.530434 2.334833 2.344533 4.867328 4.515369 20 C 7.399075 4.111548 2.355137 4.134702 4.669566 21 C 5.965331 3.804906 6.097999 4.204676 1.343159 22 C 1.713465 6.001320 10.145738 5.146325 5.865752 23 C 7.491583 3.591850 1.339521 4.993941 5.002446 24 C 3.981114 7.627500 11.131510 5.191811 6.585976 25 C 7.083193 5.367816 6.620436 4.021357 2.089085 26 C 4.708441 8.717421 12.435524 6.561036 7.718227 27 C 4.974112 8.051845 11.071929 4.902819 6.652275 28 C 6.082935 9.990782 13.539129 7.479827 8.729925 29 C 6.292522 9.413708 12.293030 6.070947 7.799791 30 C 6.769717 10.309816 13.480326 7.274476 8.771685 31 C 8.195136 11.699486 14.739945 8.498173 10.005646 32 H 2.771165 2.347933 6.063744 3.303351 4.110102 33 H 3.289634 3.892083 7.444151 2.590745 2.073110 34 H 3.410917 2.304031 6.353724 3.353833 2.059436 35 H 4.378521 4.967865 6.950233 2.520292 5.186507 36 H 4.785727 3.932298 5.456686 3.092698 5.175442 37 H 3.819375 4.623050 7.071722 3.841416 5.939488 38 H 5.213678 4.605827 6.402758 0.977092 2.440096 39 H 6.464819 4.493321 4.499085 2.320670 3.866059 40 H 6.931582 2.571326 2.608550 5.840306 5.215843 41 H 8.354725 5.195418 2.597564 4.754970 5.467236 42 H 5.869547 3.426802 6.118103 4.878675 2.132741 43 H 2.448617 6.810531 11.104258 6.191317 6.690754 44 H 8.018317 6.370887 7.118883 4.616658 3.130239 45 H 4.440945 8.692552 12.672461 7.060872 7.972020 46 H 4.900069 7.431002 10.148479 3.970077 5.991979 47 H 6.784565 10.849275 14.532720 8.520200 9.639109 48 H 7.115457 9.891070 12.413451 6.222567 8.100118 6 7 8 9 10 6 N 0.000000 7 N 5.073970 0.000000 8 N 6.943270 2.255402 0.000000 9 N 7.610275 10.646735 12.631327 0.000000 10 C 3.225525 2.977054 4.497119 10.368734 0.000000 11 C 2.494565 4.454917 5.940353 10.045558 1.562417 12 C 3.563410 2.426982 3.608746 10.397279 1.547147 13 C 4.669059 3.428175 4.405808 11.816228 1.535060 14 C 3.024779 5.381843 7.023771 10.095900 2.552082 15 C 1.297555 4.886788 6.489652 8.870035 2.556954 16 C 5.518752 4.310420 4.675726 12.915290 2.578404 17 C 5.498352 3.720730 4.735529 12.214086 2.547520 18 C 1.376899 5.975934 7.738790 6.866182 4.436945 19 C 6.849915 5.235655 5.228187 14.214399 3.868260 20 C 6.833827 4.748447 5.279638 13.569554 3.843523 21 C 6.037226 2.198828 1.322792 12.228954 3.601928 22 C 2.314201 6.469310 7.936550 7.777846 4.815222 23 C 7.395298 5.394482 5.489134 14.490009 4.333707 24 C 2.452438 6.680786 8.575545 5.396151 5.542297 25 C 6.382925 1.324001 1.353016 11.677982 4.126072 26 C 3.742257 7.863620 9.647994 4.833224 6.833437 27 C 2.826970 6.471746 8.546705 4.835885 5.595218 28 C 4.876283 8.714789 10.565505 3.510769 7.929391 29 C 4.212090 7.477596 9.566501 3.513263 6.886479 30 C 5.070274 8.547349 10.533335 2.592311 7.958405 31 C 6.465506 9.675201 11.665440 1.162981 9.275078 32 H 3.328930 4.971145 6.098455 10.937705 2.144467 33 H 2.938074 2.728761 4.164275 9.415382 2.158744 34 H 4.041632 3.302527 3.920522 11.078149 2.193749 35 H 2.791935 5.283267 7.165771 9.308182 2.826724 36 H 4.061820 5.508580 6.980809 11.058158 2.766536 37 H 3.260277 6.386796 7.984133 10.143955 3.501834 38 H 3.775003 1.925956 4.058724 9.687489 1.934129 39 H 5.269812 3.571324 4.975137 11.512415 2.705361 40 H 7.581445 6.068681 5.778659 15.052833 4.731481 41 H 7.577022 5.328194 5.871596 13.982726 4.713250 42 H 6.389112 3.228093 2.150899 12.839239 4.010019 43 H 3.357817 7.328757 8.678638 7.750399 5.835046 44 H 7.087651 2.103157 2.149015 11.834744 4.960983 45 H 4.105949 8.283193 9.911477 5.634557 7.129665 46 H 2.443898 5.723496 7.881408 5.656883 4.807934 47 H 5.843637 9.667185 11.442129 3.490778 8.910928 48 H 4.841594 7.608503 9.757285 3.495432 7.210209 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488342 17 C 3.566565 3.643391 1.396974 3.626591 4.917212 18 C 3.674546 4.435598 5.908066 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854417 5.825694 20 C 4.741193 4.809447 2.442182 4.683560 6.169301 21 C 4.905383 2.535112 3.622743 6.123512 5.431501 22 C 3.914640 4.577166 6.193035 4.755847 2.439171 23 C 5.071928 5.092637 2.798782 5.188199 6.527988 24 C 4.938430 5.550347 7.042418 5.329557 3.583102 25 C 5.643703 3.476756 4.235505 6.570781 6.145170 26 C 6.169793 6.694193 8.339651 6.602545 4.730936 27 C 5.215044 5.789355 7.050717 5.375130 4.117685 28 C 7.360037 7.817293 9.441138 7.677046 5.977579 29 C 6.577036 7.055113 8.319638 6.646116 5.503324 30 C 7.541238 7.980840 9.438557 7.701952 6.306682 31 C 8.915673 9.301395 10.737045 9.008096 7.717562 32 H 1.094629 2.822271 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141395 2.572126 34 H 2.764700 1.090007 2.830965 4.236135 3.116188 35 H 2.164129 4.177057 3.549550 1.090838 2.741130 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718983 38 H 3.220660 2.405895 2.741521 3.777046 3.746620 39 H 3.751845 3.874707 2.129061 3.629615 4.942293 40 H 5.153076 5.090500 3.427544 5.633994 6.465880 41 H 5.624068 5.718023 3.427586 5.387087 7.027503 42 H 5.095838 2.875902 3.927141 6.401556 5.615641 43 H 4.949360 5.456327 7.194783 5.796496 3.499361 44 H 6.491719 4.459671 5.035283 7.286219 6.982982 45 H 6.358122 6.878680 8.610572 6.908424 4.862733 46 H 4.558412 5.182221 6.200724 4.615474 3.706001 47 H 8.301086 8.723977 10.427171 8.651772 6.875912 48 H 7.039280 7.482090 8.566497 6.976474 6.133504 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755273 4.310221 6.809768 4.518623 4.996290 22 C 6.656191 7.297194 1.373577 8.007742 8.561406 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799714 1.470285 9.264702 9.168529 25 C 4.894741 4.354064 7.237867 5.569206 5.086670 26 C 9.127480 9.159546 2.511588 10.493199 10.524659 27 C 8.107878 7.575985 2.480669 9.411122 8.948730 28 C 10.321213 10.152108 3.780705 11.679790 11.530565 29 C 9.427942 8.743534 3.760706 10.714205 10.106076 30 C 10.462566 9.972280 4.273898 11.786869 11.347212 31 C 11.807388 11.189354 5.703208 13.117354 12.554719 32 H 2.738682 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607658 5.471462 5.750347 34 H 2.893017 4.128597 4.767424 4.172089 5.124046 35 H 4.569120 3.844836 4.088382 5.589673 4.998895 36 H 3.378499 2.996092 5.344813 4.159297 3.841979 37 H 4.550116 4.626076 4.298217 5.510571 5.572311 38 H 4.027169 2.917030 4.923160 5.084972 4.237058 39 H 3.350937 1.084173 6.612272 3.867353 2.150098 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681439 4.797783 7.083158 4.371898 5.362608 43 H 7.574298 8.336873 2.219293 8.914746 9.587473 44 H 5.783213 4.907149 7.943584 6.353966 5.546851 45 H 9.253744 9.553584 2.745247 10.621327 10.892336 46 H 7.341435 6.612925 2.665624 8.600320 7.974784 47 H 11.254610 11.183726 4.657330 12.621723 12.560736 48 H 9.765457 8.823615 4.628496 10.997397 10.153497 21 22 23 24 25 21 C 0.000000 22 C 6.870186 0.000000 23 C 5.065765 8.848584 0.000000 24 C 7.792473 2.540160 9.803153 0.000000 25 C 2.088318 7.661287 5.630072 7.918571 0.000000 26 C 8.851342 3.032191 11.106271 1.402987 9.050871 27 C 7.930189 3.775243 9.758737 1.402679 7.698362 28 C 9.879635 4.415258 12.209355 2.425239 9.864253 29 C 9.060641 4.958143 10.992471 2.425383 8.634814 30 C 9.979946 5.222077 12.164129 2.803843 9.679874 31 C 11.201566 6.627852 13.434246 4.233172 10.750075 32 H 4.947327 4.214904 4.833763 5.688160 6.037774 33 H 3.205689 3.820974 6.133926 4.623995 3.869281 34 H 2.649133 4.593428 5.115249 6.025278 4.136432 35 H 6.397497 4.862035 5.743170 4.889224 6.516802 36 H 6.149955 5.780859 4.329904 6.392613 6.577041 37 H 7.006398 4.633987 5.940664 5.357938 7.590261 38 H 3.680802 5.665392 5.137786 5.606115 3.147282 39 H 4.697102 7.280218 3.374801 7.422254 4.300534 40 H 5.026379 8.506836 2.162106 9.978851 6.313513 41 H 5.784522 9.435137 2.144341 9.843350 5.558578 42 H 1.081201 6.936439 5.155688 8.182341 3.147903 43 H 7.607412 1.080565 9.819368 2.949654 8.467672 44 H 3.133650 8.481635 6.222707 8.482724 1.081334 45 H 9.022543 2.737006 11.352018 2.164311 9.449584 46 H 7.310136 4.035910 8.850465 2.145745 6.970625 47 H 10.742344 5.077363 13.201391 3.408886 10.787304 48 H 9.372655 5.899552 11.143903 3.409092 8.716901 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425825 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810163 6.137400 8.077000 7.516402 8.392069 33 H 5.716581 4.913738 6.811553 6.150987 7.004340 34 H 7.061181 6.471655 8.276076 7.777732 8.598602 35 H 6.222083 4.681279 7.161955 5.866618 7.015284 36 H 7.683710 6.360590 8.741691 7.599520 8.710853 37 H 6.510990 5.556031 7.609435 6.806543 7.744220 38 H 6.936622 5.244718 7.785582 6.318040 7.521615 39 H 8.811544 7.019163 9.696227 8.094258 9.382625 40 H 11.148397 10.234084 12.384019 11.564595 12.581128 41 H 11.224390 9.493894 12.157793 10.573610 11.867262 42 H 9.172614 8.482799 10.281992 9.669753 10.513991 43 H 2.926497 4.321267 4.262383 5.322717 5.304163 44 H 9.613564 8.111491 10.314263 8.924720 10.002843 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320187 3.263549 0.000000 34 H 9.958608 2.611845 1.780344 0.000000 35 H 8.257349 3.059554 4.242085 4.737530 0.000000 36 H 9.989849 2.501009 4.711168 4.534436 1.776647 37 H 9.054026 2.479003 4.849974 4.878904 1.774639 38 H 8.686727 4.034336 2.585391 3.458182 3.474124 39 H 10.530988 4.299394 4.528266 4.585519 3.528655 40 H 13.938379 4.494638 6.149186 4.652197 6.463425 41 H 13.012012 5.787590 6.604600 6.125184 5.557253 42 H 11.782246 4.908978 3.592257 2.550531 6.832415 43 H 6.639457 5.148673 4.663670 5.376058 5.918434 44 H 10.974857 6.969638 4.762684 5.188528 7.113232 45 H 4.582563 6.843830 5.922646 7.083026 6.687704 46 H 4.600573 5.566135 4.424630 5.963813 3.823602 47 H 2.673619 8.956559 7.701423 9.117091 8.181600 48 H 2.675608 8.044553 6.641084 8.301266 6.083863 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136410 4.685588 2.431611 0.000000 40 H 4.968736 6.161687 6.061816 4.950633 0.000000 41 H 4.505100 6.273830 4.788148 2.502343 4.298725 42 H 6.416378 7.182846 4.510511 5.360224 4.660040 43 H 6.816814 5.595023 6.660492 8.341602 9.345368 44 H 7.260881 8.336727 3.672707 4.689557 7.132942 45 H 7.995328 6.722555 7.465038 9.317514 11.187408 46 H 5.528145 4.943539 4.332921 5.999826 9.475968 47 H 9.728103 8.523288 8.816493 10.754350 13.287969 48 H 7.844737 7.220301 6.403193 8.068177 11.905908 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480477 7.601249 0.000000 44 H 5.831071 4.164493 9.289951 0.000000 45 H 11.663229 9.220763 2.266853 10.095120 0.000000 46 H 8.473821 7.927470 4.788901 7.359239 4.295808 47 H 13.209484 11.097292 4.713980 11.244182 2.455379 48 H 10.517005 10.072047 6.344103 8.886453 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740832 0.0626763 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703787393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2128 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3407 681. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000132 -0.000001238 -0.000001083 2 9 0.000000111 -0.000001109 -0.000000384 3 9 -0.000000173 0.000000392 -0.000000051 4 8 -0.000000193 0.000000601 0.000000067 5 7 -0.000000206 -0.000000590 0.000001394 6 7 0.000000227 0.000000059 -0.000000635 7 7 -0.000000168 0.000000119 0.000001637 8 7 -0.000000082 -0.000000370 0.000002162 9 7 -0.000000150 0.000001298 -0.000000042 10 6 0.000000130 -0.000000026 0.000000278 11 6 0.000000079 -0.000000148 -0.000000671 12 6 0.000000044 -0.000000488 0.000000512 13 6 -0.000000129 0.000000131 -0.000000279 14 6 0.000000067 0.000000361 -0.000001304 15 6 0.000000142 -0.000000574 -0.000000525 16 6 0.000000048 -0.000000510 0.000000110 17 6 -0.000000049 0.000000774 0.000000232 18 6 -0.000000087 -0.000000484 -0.000000722 19 6 0.000000107 -0.000000348 -0.000000098 20 6 -0.000000257 0.000000855 0.000000177 21 6 0.000000244 -0.000001148 0.000001699 22 6 0.000000344 -0.000001225 -0.000000740 23 6 0.000000174 0.000000396 -0.000000168 24 6 0.000000082 -0.000000066 -0.000000561 25 6 -0.000000307 0.000000153 0.000002266 26 6 0.000000224 -0.000000446 -0.000000618 27 6 -0.000000121 0.000000651 -0.000000332 28 6 -0.000000002 -0.000000152 -0.000000439 29 6 -0.000000074 0.000000996 -0.000000099 30 6 0.000000009 0.000000660 -0.000000364 31 6 -0.000000204 0.000000958 -0.000000104 32 1 0.000000190 -0.000000628 -0.000000929 33 1 -0.000000005 -0.000000605 0.000000661 34 1 0.000000112 -0.000001180 0.000000369 35 1 -0.000000023 0.000000918 -0.000001071 36 1 0.000000026 0.000000665 -0.000001251 37 1 0.000000088 0.000000320 -0.000001770 38 1 -0.000000081 0.000000647 0.000000830 39 1 -0.000000153 0.000001193 0.000000307 40 1 0.000000124 -0.000000817 -0.000000278 41 1 -0.000000214 0.000001408 0.000000243 42 1 -0.000000027 -0.000001355 0.000001536 43 1 0.000000299 -0.000001569 -0.000000934 44 1 -0.000000284 0.000000482 0.000002625 45 1 0.000000193 -0.000001034 -0.000000857 46 1 -0.000000086 0.000000912 -0.000000201 47 1 0.000000110 -0.000000386 -0.000000602 48 1 -0.000000229 0.000001550 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002625 RMS 0.000000727 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 0.000000059 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 94 DE= 4.00D-11 DEPred=-2.66D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00279 0.00287 0.00360 0.00521 Eigenvalues --- 0.00570 0.00973 0.01297 0.01429 0.01488 Eigenvalues --- 0.01799 0.01921 0.01973 0.02054 0.02063 Eigenvalues --- 0.02126 0.02130 0.02152 0.02163 0.02174 Eigenvalues --- 0.02185 0.02195 0.02202 0.02227 0.02237 Eigenvalues --- 0.02246 0.02265 0.02269 0.02292 0.02437 Eigenvalues --- 0.02482 0.02520 0.02612 0.02888 0.03886 Eigenvalues --- 0.04834 0.04913 0.05521 0.05608 0.05685 Eigenvalues --- 0.05693 0.05855 0.06205 0.06538 0.06705 Eigenvalues --- 0.06924 0.08221 0.08350 0.09337 0.12360 Eigenvalues --- 0.14490 0.14852 0.15426 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16011 0.16019 Eigenvalues --- 0.16063 0.16094 0.16200 0.16875 0.17672 Eigenvalues --- 0.17805 0.18769 0.20291 0.22030 0.22253 Eigenvalues --- 0.22736 0.22910 0.23258 0.23985 0.24095 Eigenvalues --- 0.24402 0.24668 0.24871 0.24966 0.25049 Eigenvalues --- 0.25140 0.25817 0.25844 0.26399 0.27130 Eigenvalues --- 0.27435 0.28476 0.29482 0.30449 0.30819 Eigenvalues --- 0.32407 0.33076 0.33652 0.34444 0.34496 Eigenvalues --- 0.34533 0.34546 0.34822 0.34947 0.35199 Eigenvalues --- 0.35396 0.35431 0.35477 0.35514 0.35539 Eigenvalues --- 0.35588 0.35668 0.35723 0.36014 0.36073 Eigenvalues --- 0.36290 0.41347 0.42012 0.42442 0.42844 Eigenvalues --- 0.43056 0.44598 0.44864 0.45633 0.46291 Eigenvalues --- 0.46657 0.46983 0.47539 0.47581 0.47681 Eigenvalues --- 0.48393 0.48903 0.49673 0.50355 0.52630 Eigenvalues --- 0.53280 0.54471 0.55541 0.56703 0.61104 Eigenvalues --- 0.63585 0.67214 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.84441838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39522 0.60478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 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D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.381284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730753 2.573133 2 9 0 -3.567916 -1.090233 1.752932 3 9 0 -7.014349 -1.105423 -1.411753 4 8 0 -0.869918 0.259115 -1.274028 5 7 0 -2.106304 2.040716 0.703479 6 7 0 1.543501 -1.027871 0.242233 7 7 0 -1.797456 2.734071 -0.414090 8 7 0 -3.462426 3.760858 0.708594 9 7 0 8.630854 0.988210 -1.660694 10 6 0 -1.555183 -0.221019 -0.146506 11 6 0 -0.890259 -1.574982 0.260689 12 6 0 -1.417048 0.802581 1.005374 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804279 -2.529808 -0.933117 15 6 0 0.472515 -1.397061 0.874956 16 6 0 -3.968320 -0.881653 0.476791 17 6 0 -3.517375 -0.273632 -1.770356 18 6 0 2.644711 -0.978640 1.067317 19 6 0 -5.305812 -1.104432 0.193779 20 6 0 -4.851177 -0.484631 -2.105995 21 6 0 -3.101084 2.664944 1.355266 22 6 0 2.396620 -1.327561 2.372468 23 6 0 -5.725536 -0.896827 -1.112143 24 6 0 3.938125 -0.566814 0.502324 25 6 0 -2.640837 3.753588 -0.366390 26 6 0 5.121912 -0.608991 1.254152 27 6 0 3.997750 -0.117089 -0.824966 28 6 0 6.328517 -0.209939 0.703452 29 6 0 5.199915 0.283648 -1.386347 30 6 0 6.375431 0.240846 -0.624067 31 6 0 7.618762 0.652838 -1.196235 32 1 0 -1.537151 -2.017066 1.025087 33 1 0 -0.355836 1.022706 1.147671 34 1 0 -1.831616 0.413286 1.935266 35 1 0 -0.144042 -2.117019 -1.697067 36 1 0 -1.793261 -2.690972 -1.369763 37 1 0 -0.407324 -3.496456 -0.612088 38 1 0 -1.048425 1.217789 -1.335575 39 1 0 -2.809547 0.040315 -2.529203 40 1 0 -5.992640 -1.428035 0.966600 41 1 0 -5.212720 -0.335076 -3.117051 42 1 0 -3.517937 2.295160 2.281812 43 1 0 3.079459 -1.364568 3.209118 44 1 0 -2.653853 4.514881 -1.134209 45 1 0 5.107759 -0.963816 2.279565 46 1 0 3.082835 -0.086489 -1.406076 47 1 0 7.238771 -0.247434 1.292410 48 1 0 5.236073 0.631696 -2.413291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083345 3.611163 6.201718 2.934840 0.000000 6 N 2.562673 5.330354 8.716564 3.127294 4.790621 7 N 5.942568 4.738756 6.553855 2.779430 1.350959 8 N 7.164027 4.963350 6.386918 4.786867 2.190430 9 N 9.355744 12.836773 15.786629 9.536548 11.044620 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917428 14 C 3.915047 4.113991 6.389283 2.810448 5.026271 15 C 1.751724 4.146090 7.833724 3.027074 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251340 9.972928 4.400744 5.641013 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965352 3.804921 6.098009 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146333 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627492 11.131509 5.191807 6.585954 25 C 7.083210 5.367830 6.620452 4.021356 2.089085 26 C 4.708441 8.717424 12.435527 6.561046 7.718243 27 C 4.974110 8.051823 11.071921 4.902792 6.652198 28 C 6.082935 9.990781 13.539131 7.479833 8.729928 29 C 6.292520 9.413686 12.293023 6.070922 7.799711 30 C 6.769716 10.309803 13.480323 7.274467 8.771644 31 C 8.195134 11.699472 14.739941 8.498162 10.005599 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289651 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059436 35 H 4.378512 4.967866 6.950241 2.520291 5.186507 36 H 4.785720 3.932301 5.456692 3.092691 5.175442 37 H 3.819360 4.623048 7.071724 3.841415 5.939488 38 H 5.213688 4.605830 6.402762 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426820 6.118111 4.878676 2.132741 43 H 2.448619 6.810531 11.104259 6.191326 6.690764 44 H 8.018333 6.370902 7.118903 4.616657 3.130240 45 H 4.440945 8.692563 12.672466 7.060893 7.972074 46 H 4.900067 7.430970 10.148467 3.970029 5.991860 47 H 6.784564 10.849280 14.532725 8.520213 9.639134 48 H 7.115455 9.891040 12.413441 6.222529 8.100006 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646676 12.631252 0.000000 10 C 3.225518 2.977055 4.497123 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397245 1.547147 13 C 4.669055 3.428180 4.405819 11.816217 1.535060 14 C 3.024786 5.381841 7.023776 10.095917 2.552081 15 C 1.297555 4.886785 6.489650 8.870035 2.556955 16 C 5.518747 4.310427 4.675743 12.915278 2.578405 17 C 5.498351 3.720734 4.735538 12.214079 2.547520 18 C 1.376899 5.975922 7.738775 6.866181 4.436943 19 C 6.849912 5.235664 5.228207 14.214390 3.868260 20 C 6.833827 4.748452 5.279651 13.569550 3.843523 21 C 6.037209 2.198828 1.322792 12.228892 3.601931 22 C 2.314201 6.469315 7.936555 7.777844 4.815227 23 C 7.395296 5.394489 5.489151 14.490003 4.333707 24 C 2.452437 6.680760 8.575515 5.396151 5.542291 25 C 6.382903 1.324002 1.353016 11.677909 4.126075 26 C 3.742254 7.863635 9.648008 4.833224 6.833444 27 C 2.826973 6.471657 8.546608 4.835884 5.595192 28 C 4.876281 8.714789 10.565501 3.510769 7.929393 29 C 4.212093 7.477504 9.566396 3.513262 6.886454 30 C 5.070274 8.547301 10.533277 2.592311 7.958393 31 C 6.465507 9.675146 11.665372 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938055 2.728761 4.164272 9.415344 2.158745 34 H 4.041621 3.302527 3.920523 11.078119 2.193748 35 H 2.791940 5.283265 7.165774 9.308198 2.826725 36 H 4.061825 5.508577 6.980816 11.058173 2.766534 37 H 3.260290 6.386795 7.984138 10.143986 3.501833 38 H 3.774990 1.925953 4.058723 9.687458 1.934130 39 H 5.269811 3.571324 4.975140 11.512410 2.705360 40 H 7.581442 6.068690 5.778681 15.052823 4.731482 41 H 7.577023 5.328198 5.871606 13.982725 4.713250 42 H 6.389098 3.228093 2.150899 12.839182 4.010023 43 H 3.357817 7.328764 8.678645 7.750394 5.835051 44 H 7.087628 2.103157 2.149015 11.834661 4.960986 45 H 4.105942 8.283245 9.911537 5.634558 7.129682 46 H 2.443905 5.723359 7.881266 5.656882 4.807892 47 H 5.843634 9.667209 11.442153 3.490778 8.910937 48 H 4.841598 7.608372 9.757137 3.495431 7.210173 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488340 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674546 4.435591 5.908065 4.278246 2.220476 19 C 4.441059 4.406571 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905386 2.535113 3.622751 6.123517 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550332 7.042414 5.329563 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169790 6.694208 8.339656 6.602531 4.730934 27 C 5.215048 5.789298 7.050699 5.375164 4.117687 28 C 7.360035 7.817297 9.441140 7.677039 5.977577 29 C 6.577040 7.055056 8.319620 6.646149 5.503325 30 C 7.541239 7.980812 9.438548 7.701966 6.306682 31 C 8.915674 9.301364 10.737035 9.008112 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874704 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095843 2.875903 3.927148 6.401564 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358113 6.878723 8.610585 6.908390 4.862727 46 H 4.558420 5.182131 6.200695 4.615534 3.706005 47 H 8.301082 8.723997 10.427178 8.651755 6.875910 48 H 7.039286 7.482011 8.566471 6.976523 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310226 6.809756 4.518636 4.996296 22 C 6.656192 7.297198 1.373577 8.007742 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894755 4.354072 7.237853 5.569223 5.086681 26 C 9.127483 9.159552 2.511588 10.493202 10.524664 27 C 8.107861 7.575973 2.480669 9.411108 8.948722 28 C 10.321213 10.152112 3.780704 11.679790 11.530568 29 C 9.427924 8.743522 3.760706 10.714190 10.106067 30 C 10.462557 9.972276 4.273898 11.786861 11.347209 31 C 11.807377 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607649 5.471461 5.750348 34 H 2.893013 4.128593 4.767420 4.172084 5.124041 35 H 4.569124 3.844844 4.088381 5.589679 4.998904 36 H 3.378503 2.996093 5.344814 4.159302 3.841982 37 H 4.550115 4.626078 4.298222 5.510571 5.572314 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681451 4.797787 7.083149 4.371910 5.362612 43 H 7.574300 8.336878 2.219292 8.914747 9.587477 44 H 5.783228 4.907159 7.943568 6.353984 5.546865 45 H 9.253754 9.553594 2.745245 10.621334 10.892344 46 H 7.341408 6.612904 2.665625 8.600299 7.974770 47 H 11.254616 11.183734 4.657330 12.621728 12.560743 48 H 9.765432 8.823596 4.628496 10.997377 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792447 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630087 7.918540 0.000000 26 C 8.851357 3.032192 11.106274 1.402987 9.050885 27 C 7.930104 3.775241 9.758727 1.402679 7.698264 28 C 9.879635 4.415258 12.209357 2.425239 9.864249 29 C 9.060552 4.958140 10.992461 2.425382 8.634708 30 C 9.979897 5.222075 12.164125 2.803843 9.679817 31 C 11.201510 6.627849 13.434241 4.233171 10.750008 32 H 4.947335 4.214903 4.833762 5.688160 6.037779 33 H 3.205686 3.820982 6.133926 4.623976 3.869279 34 H 2.649134 4.593438 5.115243 6.025266 4.136432 35 H 6.397500 4.862028 5.743177 4.889228 6.516802 36 H 6.149961 5.780856 4.329909 6.392617 6.577043 37 H 7.006402 4.633981 5.940666 5.357952 7.590263 38 H 3.680800 5.665397 5.137790 5.606101 3.147280 39 H 4.697102 7.280223 3.374801 7.422254 4.300537 40 H 5.026394 8.506836 2.162106 9.978846 6.313531 41 H 5.784527 9.435142 2.144341 9.843351 5.558588 42 H 1.081201 6.936448 5.155696 8.182319 3.147902 43 H 7.607420 1.080565 9.819370 2.949653 8.467678 44 H 3.133651 8.481639 6.222725 8.482691 1.081334 45 H 9.022601 2.737008 11.352024 2.164310 9.449641 46 H 7.310010 4.035906 8.850449 2.145746 6.970478 47 H 10.742369 5.077364 13.201396 3.408886 10.787328 48 H 9.372529 5.899549 11.143888 3.409092 8.716750 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716598 4.913669 6.811558 6.150921 7.004308 34 H 7.061197 6.471605 8.276082 7.777682 8.598578 35 H 6.222066 4.681315 7.161945 5.866653 7.015296 36 H 7.683697 6.360620 8.741683 7.599550 8.710865 37 H 6.510972 5.556088 7.609428 6.806599 7.744246 38 H 6.936632 5.244664 7.785583 6.317986 7.521589 39 H 8.811550 7.019152 9.696231 8.094246 9.382622 40 H 11.148398 10.234070 12.384019 11.564580 12.581120 41 H 11.224396 9.493889 12.157798 10.573605 11.867262 42 H 9.172631 8.482721 10.281994 9.669670 10.513947 43 H 2.926500 4.321261 4.262383 5.322711 5.304158 44 H 9.613576 8.111387 10.314257 8.924606 10.002780 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320151 3.263548 0.000000 34 H 9.958580 2.611847 1.780343 0.000000 35 H 8.257364 3.059554 4.242083 4.737530 0.000000 36 H 9.989863 2.501010 4.711165 4.534436 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686698 4.034336 2.585392 3.458180 3.474123 39 H 10.530984 4.299394 4.528266 4.585514 3.528662 40 H 13.938370 4.494637 6.149185 4.652193 6.463430 41 H 13.012011 5.787590 6.604601 6.125179 5.557263 42 H 11.782194 4.908987 3.592255 2.550534 6.832420 43 H 6.639453 5.148673 4.663678 5.376069 5.918428 44 H 10.974782 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843821 5.922696 7.083070 6.687667 46 H 4.600573 5.566143 4.424522 5.963737 3.823671 47 H 2.673619 8.956555 7.701446 9.117112 8.181580 48 H 2.675608 8.044561 6.640993 8.301197 6.083917 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136409 4.685590 2.431613 0.000000 40 H 4.968741 6.161686 6.061820 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502344 4.298725 42 H 6.416386 7.182853 4.510511 5.360224 4.660055 43 H 6.816811 5.595017 6.660498 8.341608 9.345368 44 H 7.260883 8.336728 3.672705 4.689562 7.132962 45 H 7.995295 6.722504 7.465068 9.317525 11.187414 46 H 5.528197 4.943632 4.332831 5.999805 9.475948 47 H 9.728086 8.523264 8.816508 10.754359 13.287973 48 H 7.844783 7.220381 6.403116 8.068158 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601259 0.000000 44 H 5.831084 4.164493 9.289956 0.000000 45 H 11.663236 9.220823 2.266864 10.095177 0.000000 46 H 8.473811 7.927355 4.788894 7.359084 4.295808 47 H 13.209491 11.097319 4.713983 11.244205 2.455380 48 H 10.516996 10.071931 6.344095 8.886288 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706400990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3505 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3331. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000285 -0.000001374 -0.000000899 2 9 0.000000182 -0.000001116 -0.000000241 3 9 -0.000000061 0.000000416 -0.000000051 4 8 -0.000000107 0.000000623 0.000000277 5 7 -0.000000202 -0.000000377 0.000001404 6 7 0.000000032 -0.000000101 -0.000000652 7 7 -0.000000086 0.000000130 0.000001507 8 7 -0.000000189 -0.000000735 0.000002474 9 7 -0.000000186 0.000001260 -0.000000026 10 6 -0.000000051 -0.000000004 -0.000000003 11 6 0.000000078 -0.000000214 -0.000000770 12 6 0.000000056 -0.000000672 0.000000581 13 6 -0.000000026 0.000000097 0.000000043 14 6 0.000000045 0.000000481 -0.000001248 15 6 0.000000137 -0.000000403 -0.000000732 16 6 0.000000103 -0.000000416 -0.000000257 17 6 -0.000000076 0.000000772 0.000000207 18 6 0.000000130 -0.000000450 -0.000000688 19 6 0.000000052 -0.000000366 -0.000000159 20 6 -0.000000095 0.000000901 0.000000110 21 6 -0.000000077 -0.000000803 0.000001700 22 6 0.000000186 -0.000001153 -0.000000764 23 6 -0.000000067 0.000000298 0.000000030 24 6 0.000000101 -0.000000091 -0.000000515 25 6 -0.000000095 0.000000060 0.000002190 26 6 0.000000094 -0.000000431 -0.000000611 27 6 -0.000000067 0.000000601 -0.000000305 28 6 0.000000053 -0.000000067 -0.000000524 29 6 -0.000000080 0.000000967 -0.000000178 30 6 -0.000000054 0.000000626 -0.000000284 31 6 -0.000000100 0.000001002 -0.000000146 32 1 0.000000165 -0.000000634 -0.000000909 33 1 0.000000044 -0.000000629 0.000000620 34 1 0.000000120 -0.000001111 0.000000394 35 1 -0.000000038 0.000000878 -0.000001054 36 1 0.000000039 0.000000640 -0.000001252 37 1 0.000000120 0.000000296 -0.000001788 38 1 -0.000000152 0.000000668 0.000000769 39 1 -0.000000199 0.000001210 0.000000268 40 1 0.000000134 -0.000000804 -0.000000293 41 1 -0.000000215 0.000001413 0.000000229 42 1 0.000000092 -0.000001370 0.000001446 43 1 0.000000289 -0.000001576 -0.000000894 44 1 -0.000000298 0.000000501 0.000002618 45 1 0.000000201 -0.000000978 -0.000000834 46 1 -0.000000112 0.000000879 -0.000000219 47 1 0.000000103 -0.000000357 -0.000000586 48 1 -0.000000206 0.000001514 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002618 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000028 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 95 DE= -4.00D-11 DEPred=-4.38D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00219 0.00297 0.00351 0.00534 Eigenvalues --- 0.00595 0.00974 0.01299 0.01430 0.01490 Eigenvalues --- 0.01798 0.01922 0.01986 0.02054 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02175 Eigenvalues --- 0.02186 0.02197 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02265 0.02269 0.02293 0.02442 Eigenvalues --- 0.02482 0.02517 0.02611 0.02890 0.03896 Eigenvalues --- 0.04882 0.04933 0.05526 0.05612 0.05689 Eigenvalues --- 0.05695 0.05851 0.06199 0.06546 0.06715 Eigenvalues --- 0.06931 0.08239 0.08359 0.09351 0.12480 Eigenvalues --- 0.14689 0.14981 0.15499 0.15982 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16019 Eigenvalues --- 0.16063 0.16098 0.16210 0.16885 0.17724 Eigenvalues --- 0.17814 0.18778 0.20263 0.22030 0.22243 Eigenvalues --- 0.22725 0.22966 0.23302 0.24021 0.24108 Eigenvalues --- 0.24470 0.24676 0.24879 0.24965 0.25049 Eigenvalues --- 0.25145 0.25819 0.25848 0.26447 0.27166 Eigenvalues --- 0.27447 0.28503 0.29471 0.30407 0.30913 Eigenvalues --- 0.32442 0.33100 0.33631 0.34444 0.34497 Eigenvalues --- 0.34538 0.34569 0.34820 0.35002 0.35228 Eigenvalues --- 0.35397 0.35431 0.35479 0.35513 0.35544 Eigenvalues --- 0.35590 0.35669 0.35744 0.36013 0.36084 Eigenvalues --- 0.36266 0.41382 0.42047 0.42470 0.42851 Eigenvalues --- 0.43134 0.44623 0.45038 0.45650 0.46305 Eigenvalues --- 0.46658 0.47055 0.47541 0.47593 0.47714 Eigenvalues --- 0.48408 0.48927 0.49765 0.50349 0.52768 Eigenvalues --- 0.53335 0.54525 0.55676 0.56735 0.61133 Eigenvalues --- 0.63665 0.67315 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.22552962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74795 0.25205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 -0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 -0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 -0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 0.00000 1.87316 A21 1.94741 0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 -0.00000 0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19181 A39 2.08297 -0.00000 -0.00000 0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 -0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 -0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 -0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 -0.00000 0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 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2.10929 A73 2.07180 -0.00000 -0.00000 0.00000 -0.00000 2.07180 A74 2.10209 0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 0.00000 2.09787 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 -0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00000 0.00000 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 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0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 -0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 -0.00000 0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13200 0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 0.00000 0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 -0.00000 -0.00000 0.00000 -0.00000 -3.13464 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00177 -0.00000 -0.00000 0.00000 -0.00000 0.00177 D89 -3.04040 -0.00000 -0.00002 0.00000 -0.00001 -3.04041 D90 0.10194 -0.00000 -0.00002 0.00000 -0.00001 0.10192 D91 0.10658 -0.00000 -0.00002 0.00000 -0.00001 0.10657 D92 -3.03427 -0.00000 -0.00002 0.00000 -0.00001 -3.03428 D93 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D96 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D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00180 0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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 0.000015 0.000004 NO Predicted change in Energy=-5.704865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730738 2.573135 2 9 0 -3.567918 -1.090239 1.752927 3 9 0 -7.014344 -1.105429 -1.411765 4 8 0 -0.869917 0.259127 -1.274022 5 7 0 -2.106314 2.040716 0.703490 6 7 0 1.543504 -1.027868 0.242232 7 7 0 -1.797467 2.734078 -0.414076 8 7 0 -3.462447 3.760850 0.708607 9 7 0 8.630863 0.988180 -1.660705 10 6 0 -1.555183 -0.221013 -0.146503 11 6 0 -0.890257 -1.574975 0.260688 12 6 0 -1.417054 0.802583 1.005381 13 6 0 -3.035682 -0.462139 -0.472678 14 6 0 -0.804275 -2.529798 -0.933120 15 6 0 0.472517 -1.397053 0.874956 16 6 0 -3.968320 -0.881656 0.476786 17 6 0 -3.517372 -0.273626 -1.770358 18 6 0 2.644713 -0.978634 1.067316 19 6 0 -5.305811 -1.104438 0.193771 20 6 0 -4.851173 -0.484628 -2.106000 21 6 0 -3.101100 2.664936 1.355276 22 6 0 2.396621 -1.327548 2.372469 23 6 0 -5.725533 -0.896830 -1.112151 24 6 0 3.938129 -0.566813 0.502323 25 6 0 -2.640853 3.753589 -0.366374 26 6 0 5.121912 -0.608974 1.254156 27 6 0 3.997758 -0.117112 -0.824975 28 6 0 6.328519 -0.209930 0.703454 29 6 0 5.199925 0.283618 -1.386359 30 6 0 6.375438 0.240831 -0.624073 31 6 0 7.618770 0.652815 -1.196244 32 1 0 -1.537148 -2.017063 1.025085 33 1 0 -0.355843 1.022712 1.147680 34 1 0 -1.831621 0.413284 1.935271 35 1 0 -0.144039 -2.117005 -1.697070 36 1 0 -1.793257 -2.690964 -1.369766 37 1 0 -0.407316 -3.496446 -0.612094 38 1 0 -1.048428 1.217800 -1.335566 39 1 0 -2.809544 0.040326 -2.529202 40 1 0 -5.992639 -1.428046 0.966590 41 1 0 -5.212714 -0.335071 -3.117056 42 1 0 -3.517954 2.295146 2.281819 43 1 0 3.079459 -1.364553 3.209120 44 1 0 -2.653872 4.514885 -1.134191 45 1 0 5.107756 -0.963780 2.279575 46 1 0 3.082846 -0.086524 -1.406089 47 1 0 7.238771 -0.247412 1.292416 48 1 0 5.236086 0.631647 -2.413309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083337 3.611161 6.201717 2.934841 0.000000 6 N 2.562674 5.330358 8.716564 3.127296 4.790630 7 N 5.942560 4.738755 6.553854 2.779431 1.350959 8 N 7.164018 4.963345 6.386911 4.786867 2.190430 9 N 9.355745 12.836782 15.786630 9.536555 11.044647 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680100 2.961050 6.388487 2.406321 1.448858 13 C 5.016751 2.372994 4.138292 2.419280 2.917427 14 C 3.915051 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300934 16 C 5.226466 1.353649 3.590956 3.737220 3.472567 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251344 9.972929 4.400743 5.641020 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965344 3.804916 6.098004 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146329 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627498 11.131510 5.191809 6.585968 25 C 7.083202 5.367827 6.620448 4.021357 2.089085 26 C 4.708441 8.717427 12.435527 6.561044 7.718248 27 C 4.974111 8.051832 11.071924 4.902801 6.652227 28 C 6.082935 9.990785 13.539131 7.479833 8.729938 29 C 6.292521 9.413695 12.293025 6.070931 7.799743 30 C 6.769716 10.309811 13.480325 7.274472 8.771666 31 C 8.195135 11.699480 14.739943 8.498168 10.005625 32 H 2.771164 2.347931 6.063744 3.303351 4.110103 33 H 3.289642 3.892083 7.444151 2.590748 2.073110 34 H 3.410930 2.304030 6.353720 3.353833 2.059436 35 H 4.378516 4.967864 6.950236 2.520292 5.186507 36 H 4.785723 3.932297 5.456688 3.092695 5.175442 37 H 3.819367 4.623047 7.071722 3.841416 5.939488 38 H 5.213682 4.605830 6.402762 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869562 3.426814 6.118105 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191322 6.690761 44 H 8.018325 6.370899 7.118898 4.616658 3.130240 45 H 4.440945 8.692564 12.672466 7.060888 7.972067 46 H 4.900067 7.430981 10.148470 3.970044 5.991899 47 H 6.784564 10.849283 14.532725 8.520212 9.639138 48 H 7.115455 9.891052 12.413443 6.222542 8.100046 6 7 8 9 10 6 N 0.000000 7 N 5.073959 0.000000 8 N 6.943260 2.255401 0.000000 9 N 7.610275 10.646705 12.631290 0.000000 10 C 3.225522 2.977055 4.497121 10.368727 0.000000 11 C 2.494566 4.454916 5.940356 10.045558 1.562417 12 C 3.563404 2.426982 3.608746 10.397264 1.547147 13 C 4.669057 3.428180 4.405815 11.816223 1.535060 14 C 3.024783 5.381842 7.023774 10.095909 2.552081 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518749 4.310426 4.675737 12.915285 2.578404 17 C 5.498351 3.720733 4.735534 12.214082 2.547520 18 C 1.376899 5.975928 7.738784 6.866181 4.436945 19 C 6.849914 5.235662 5.228200 14.214395 3.868260 20 C 6.833827 4.748451 5.279645 13.569552 3.843523 21 C 6.037219 2.198828 1.322792 12.228925 3.601930 22 C 2.314201 6.469313 7.936555 7.777844 4.815225 23 C 7.395297 5.394488 5.489144 14.490006 4.333707 24 C 2.452437 6.680773 8.575532 5.396151 5.542295 25 C 6.382913 1.324002 1.353016 11.677944 4.126074 26 C 3.742255 7.863638 9.648015 4.833224 6.833444 27 C 2.826972 6.471689 8.546644 4.835884 5.595201 28 C 4.876281 8.714798 10.565516 3.510769 7.929395 29 C 4.212092 7.477539 9.566437 3.513262 6.886464 30 C 5.070274 8.547325 10.533307 2.592311 7.958400 31 C 6.465507 9.675173 11.665406 1.162981 9.275072 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938066 2.728761 4.164273 9.415366 2.158745 34 H 4.041629 3.302527 3.920522 11.078137 2.193748 35 H 2.791937 5.283266 7.165772 9.308190 2.826725 36 H 4.061822 5.508579 6.980812 11.058165 2.766534 37 H 3.260284 6.386796 7.984136 10.143971 3.501833 38 H 3.774995 1.925954 4.058723 9.687472 1.934130 39 H 5.269811 3.571324 4.975137 11.512412 2.705360 40 H 7.581443 6.068689 5.778674 15.052829 4.731482 41 H 7.577022 5.328197 5.871601 13.982725 4.713250 42 H 6.389107 3.228093 2.150899 12.839214 4.010021 43 H 3.357817 7.328761 8.678643 7.750395 5.835049 44 H 7.087638 2.103157 2.149015 11.834700 4.960985 45 H 4.105943 8.283238 9.911531 5.634557 7.129679 46 H 2.443904 5.723403 7.881312 5.656882 4.807906 47 H 5.843635 9.667213 11.442161 3.490778 8.910938 48 H 4.841597 7.608418 9.757189 3.495431 7.210186 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674546 4.435597 5.908066 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577172 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550342 7.042416 5.329559 3.583102 25 C 5.643705 3.476756 4.235512 6.570782 6.145168 26 C 6.169790 6.694211 8.339656 6.602532 4.730934 27 C 5.215048 5.789320 7.050705 5.375153 4.117686 28 C 7.360035 7.817304 9.441142 7.677038 5.977578 29 C 6.577039 7.055080 8.319627 6.646138 5.503325 30 C 7.541239 7.980828 9.438553 7.701959 6.306682 31 C 8.915674 9.301381 10.737040 9.008104 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633993 6.465880 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927144 6.401560 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035291 7.286220 6.982979 45 H 6.358115 6.878718 8.610583 6.908396 4.862728 46 H 4.558418 5.182161 6.200704 4.615516 3.706004 47 H 8.301083 8.724000 10.427179 8.651756 6.875910 48 H 7.039285 7.482041 8.566480 6.976508 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755281 4.310222 6.809765 4.518631 4.996292 22 C 6.656193 7.297197 1.373577 8.007744 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799714 1.470285 9.264700 9.168529 25 C 4.894752 4.354069 7.237860 5.569218 5.086678 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107867 7.575977 2.480669 9.411113 8.948724 28 C 10.321216 10.152112 3.780705 11.679792 11.530568 29 C 9.427931 8.743526 3.760706 10.714196 10.106070 30 C 10.462562 9.972278 4.273898 11.786866 11.347210 31 C 11.807383 11.189351 5.703207 13.117350 12.554717 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607656 5.471462 5.750348 34 H 2.893014 4.128594 4.767426 4.172085 5.124042 35 H 4.569121 3.844840 4.088381 5.589674 4.998899 36 H 3.378499 2.996093 5.344813 4.159297 3.841980 37 H 4.550114 4.626077 4.298218 5.510569 5.572312 38 H 4.027172 2.917033 4.923156 5.084975 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797783 7.083157 4.371904 5.362608 43 H 7.574301 8.336876 2.219293 8.914748 9.587476 44 H 5.783224 4.907156 7.943576 6.353980 5.546862 45 H 9.253754 9.553592 2.745246 10.621335 10.892343 46 H 7.341416 6.612909 2.665625 8.600306 7.974773 47 H 11.254617 11.183733 4.657330 12.621729 12.560742 48 H 9.765441 8.823601 4.628496 10.997384 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065770 8.848586 0.000000 24 C 7.792463 2.540160 9.803152 0.000000 25 C 2.088318 7.661290 5.630083 7.918556 0.000000 26 C 8.851364 3.032192 11.106274 1.402987 9.050890 27 C 7.930137 3.775241 9.758730 1.402679 7.698299 28 C 9.879648 4.415258 12.209358 2.425239 9.864262 29 C 9.060588 4.958140 10.992464 2.425382 8.634748 30 C 9.979924 5.222075 12.164127 2.803843 9.679845 31 C 11.201540 6.627850 13.434243 4.233172 10.750040 32 H 4.947332 4.214904 4.833763 5.688160 6.037777 33 H 3.205687 3.820980 6.133926 4.623989 3.869280 34 H 2.649134 4.593437 5.115245 6.025276 4.136432 35 H 6.397498 4.862031 5.743172 4.889225 6.516802 36 H 6.149958 5.780857 4.329905 6.392614 6.577043 37 H 7.006401 4.633983 5.940664 5.357944 7.590262 38 H 3.680801 5.665394 5.137790 5.606107 3.147281 39 H 4.697100 7.280220 3.374801 7.422253 4.300536 40 H 5.026389 8.506837 2.162106 9.978849 6.313526 41 H 5.784523 9.435140 2.144341 9.843350 5.558584 42 H 1.081200 6.936449 5.155690 8.182334 3.147902 43 H 7.607420 1.080565 9.819370 2.949653 8.467675 44 H 3.133651 8.481637 6.222721 8.482707 1.081334 45 H 9.022596 2.737008 11.352024 2.164310 9.449634 46 H 7.310051 4.035907 8.850453 2.145745 6.970524 47 H 10.742376 5.077364 13.201396 3.408886 10.787334 48 H 9.372575 5.899549 11.143893 3.409092 8.716802 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516405 8.392070 33 H 5.716602 4.913696 6.811566 6.150949 7.004327 34 H 7.061200 6.471626 8.276089 7.777704 8.598593 35 H 6.222068 4.681304 7.161945 5.866641 7.015290 36 H 7.683698 6.360610 8.741682 7.599540 8.710859 37 H 6.510972 5.556068 7.609424 6.806579 7.744233 38 H 6.936632 5.244682 7.785587 6.318005 7.521601 39 H 8.811548 7.019155 9.696230 8.094249 9.382623 40 H 11.148400 10.234075 12.384021 11.564586 12.581125 41 H 11.224394 9.493889 12.157796 10.573606 11.867262 42 H 9.172638 8.482752 10.282007 9.669704 10.513973 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613582 8.111424 10.314270 8.924648 10.002810 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320172 3.263548 0.000000 34 H 9.958597 2.611846 1.780343 0.000000 35 H 8.257357 3.059554 4.242085 4.737530 0.000000 36 H 9.989856 2.501010 4.711167 4.534435 1.776647 37 H 9.054041 2.479002 4.849974 4.878904 1.774639 38 H 8.686711 4.034336 2.585391 3.458181 3.474123 39 H 10.530985 4.299395 4.528266 4.585515 3.528659 40 H 13.938375 4.494637 6.149186 4.652194 6.463426 41 H 13.012011 5.787592 6.604600 6.125180 5.557258 42 H 11.782224 4.908983 3.592256 2.550533 6.832418 43 H 6.639454 5.148673 4.663676 5.376068 5.918430 44 H 10.974817 6.969641 4.762682 5.188528 7.113232 45 H 4.582564 6.843822 5.922690 7.083065 6.687674 46 H 4.600573 5.566141 4.424559 5.963764 3.823651 47 H 2.673619 8.956555 7.701450 9.117115 8.181582 48 H 2.675608 8.044559 6.641028 8.301224 6.083900 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968736 6.161684 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416381 7.182850 4.510511 5.360221 4.660048 43 H 6.816812 5.595020 6.660494 8.341605 9.345370 44 H 7.260883 8.336728 3.672706 4.689560 7.132957 45 H 7.995301 6.722513 7.465062 9.317522 11.187415 46 H 5.528182 4.943604 4.332858 5.999810 9.475954 47 H 9.728087 8.523264 8.816508 10.754357 13.287975 48 H 7.844769 7.220355 6.403142 8.068163 11.905895 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480480 7.601259 0.000000 44 H 5.831081 4.164493 9.289953 0.000000 45 H 11.663233 9.220818 2.266862 10.095170 0.000000 46 H 8.473812 7.927394 4.788896 7.359132 4.295808 47 H 13.209489 11.097326 4.713982 11.244211 2.455380 48 H 10.516997 10.071975 6.344097 8.886345 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703916545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3165 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3568 3049. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000232 -0.000001326 -0.000000986 2 9 0.000000163 -0.000001100 -0.000000324 3 9 -0.000000047 0.000000419 -0.000000032 4 8 -0.000000121 0.000000658 0.000000211 5 7 0.000000048 -0.000000602 0.000001237 6 7 0.000000125 -0.000000042 -0.000000594 7 7 -0.000000226 0.000000136 0.000001708 8 7 -0.000000119 -0.000000386 0.000002165 9 7 -0.000000135 0.000001300 -0.000000046 10 6 0.000000036 0.000000001 0.000000103 11 6 0.000000093 -0.000000151 -0.000000700 12 6 0.000000004 -0.000000550 0.000000561 13 6 -0.000000009 0.000000118 -0.000000026 14 6 0.000000072 0.000000429 -0.000001253 15 6 0.000000097 -0.000000515 -0.000000678 16 6 0.000000031 -0.000000489 -0.000000021 17 6 -0.000000136 0.000000773 0.000000123 18 6 0.000000084 -0.000000464 -0.000000659 19 6 0.000000093 -0.000000351 -0.000000143 20 6 -0.000000174 0.000000872 0.000000158 21 6 0.000000051 -0.000000944 0.000001676 22 6 0.000000283 -0.000001158 -0.000000856 23 6 -0.000000015 0.000000339 -0.000000109 24 6 0.000000037 -0.000000091 -0.000000545 25 6 -0.000000257 0.000000071 0.000002275 26 6 0.000000109 -0.000000454 -0.000000646 27 6 -0.000000073 0.000000623 -0.000000266 28 6 0.000000060 -0.000000114 -0.000000453 29 6 -0.000000158 0.000000976 -0.000000172 30 6 -0.000000062 0.000000627 -0.000000281 31 6 -0.000000107 0.000000983 -0.000000147 32 1 0.000000155 -0.000000630 -0.000000922 33 1 0.000000016 -0.000000641 0.000000624 34 1 0.000000116 -0.000001147 0.000000402 35 1 -0.000000022 0.000000898 -0.000001072 36 1 0.000000014 0.000000641 -0.000001264 37 1 0.000000111 0.000000302 -0.000001781 38 1 -0.000000139 0.000000634 0.000000783 39 1 -0.000000171 0.000001209 0.000000275 40 1 0.000000123 -0.000000805 -0.000000292 41 1 -0.000000204 0.000001409 0.000000252 42 1 0.000000009 -0.000001412 0.000001590 43 1 0.000000284 -0.000001570 -0.000000905 44 1 -0.000000290 0.000000451 0.000002663 45 1 0.000000202 -0.000000996 -0.000000833 46 1 -0.000000087 0.000000894 -0.000000205 47 1 0.000000107 -0.000000363 -0.000000605 48 1 -0.000000199 0.000001540 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000000722 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 0.000000025 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 96 DE= -4.77D-11 DEPred=-5.70D-12 R= 8.37D+00 Trust test= 8.37D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00271 0.00291 0.00360 0.00518 Eigenvalues --- 0.00566 0.00972 0.01294 0.01430 0.01489 Eigenvalues --- 0.01799 0.01921 0.01974 0.02054 0.02063 Eigenvalues --- 0.02126 0.02131 0.02153 0.02163 0.02175 Eigenvalues --- 0.02185 0.02196 0.02202 0.02227 0.02237 Eigenvalues --- 0.02246 0.02264 0.02269 0.02293 0.02431 Eigenvalues --- 0.02481 0.02518 0.02612 0.02890 0.03886 Eigenvalues --- 0.04850 0.04916 0.05523 0.05608 0.05686 Eigenvalues --- 0.05695 0.05856 0.06205 0.06538 0.06705 Eigenvalues --- 0.06925 0.08217 0.08354 0.09339 0.12363 Eigenvalues --- 0.14530 0.14857 0.15496 0.15977 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16012 0.16020 Eigenvalues --- 0.16064 0.16099 0.16202 0.16880 0.17704 Eigenvalues --- 0.17808 0.18776 0.20301 0.22030 0.22273 Eigenvalues --- 0.22733 0.22973 0.23259 0.23989 0.24106 Eigenvalues --- 0.24412 0.24669 0.24888 0.24970 0.25063 Eigenvalues --- 0.25148 0.25817 0.25844 0.26400 0.27170 Eigenvalues --- 0.27445 0.28492 0.29485 0.30459 0.30845 Eigenvalues --- 0.32424 0.33093 0.33679 0.34444 0.34496 Eigenvalues --- 0.34533 0.34551 0.34822 0.34947 0.35202 Eigenvalues --- 0.35397 0.35431 0.35476 0.35517 0.35542 Eigenvalues --- 0.35587 0.35667 0.35740 0.36032 0.36077 Eigenvalues --- 0.36300 0.41382 0.42062 0.42449 0.42846 Eigenvalues --- 0.43107 0.44688 0.44958 0.45636 0.46300 Eigenvalues --- 0.46653 0.46983 0.47538 0.47588 0.47687 Eigenvalues --- 0.48398 0.48896 0.49775 0.50348 0.52616 Eigenvalues --- 0.53283 0.54491 0.55554 0.56703 0.61067 Eigenvalues --- 0.63630 0.67264 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.02517559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12806610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 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A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 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-0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.609559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730747 2.573139 2 9 0 -3.567916 -1.090228 1.752934 3 9 0 -7.014349 -1.105428 -1.411752 4 8 0 -0.869917 0.259109 -1.274029 5 7 0 -2.106302 2.040717 0.703472 6 7 0 1.543500 -1.027872 0.242236 7 7 0 -1.797452 2.734070 -0.414099 8 7 0 -3.462423 3.760860 0.708580 9 7 0 8.630850 0.988219 -1.660693 10 6 0 -1.555183 -0.221020 -0.146505 11 6 0 -0.890260 -1.574982 0.260694 12 6 0 -1.417048 0.802583 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529812 -0.933108 15 6 0 0.472514 -1.397060 0.874960 16 6 0 -3.968321 -0.881652 0.476793 17 6 0 -3.517374 -0.273638 -1.770356 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305812 -1.104432 0.193781 20 6 0 -4.851176 -0.484637 -2.105995 21 6 0 -3.101083 2.664948 1.355255 22 6 0 2.396621 -1.327557 2.372471 23 6 0 -5.725536 -0.896831 -1.112142 24 6 0 3.938125 -0.566814 0.502325 25 6 0 -2.640831 3.753587 -0.366403 26 6 0 5.121917 -0.609024 1.254141 27 6 0 3.997742 -0.117055 -0.824954 28 6 0 6.328522 -0.209970 0.703441 29 6 0 5.199907 0.283685 -1.386335 30 6 0 6.375429 0.240850 -0.624066 31 6 0 7.618759 0.652845 -1.196234 32 1 0 -1.537152 -2.017064 1.025094 33 1 0 -0.355836 1.022708 1.147669 34 1 0 -1.831616 0.413291 1.935264 35 1 0 -0.144043 -2.117026 -1.697060 36 1 0 -1.793262 -2.690978 -1.369755 37 1 0 -0.407325 -3.496460 -0.612076 38 1 0 -1.048423 1.217784 -1.335578 39 1 0 -2.809546 0.040307 -2.529203 40 1 0 -5.992641 -1.428033 0.966603 41 1 0 -5.212719 -0.335086 -3.117051 42 1 0 -3.517938 2.295166 2.281801 43 1 0 3.079460 -1.364558 3.209121 44 1 0 -2.653846 4.514878 -1.134224 45 1 0 5.107770 -0.963880 2.279543 46 1 0 3.082822 -0.086431 -1.406055 47 1 0 7.238781 -0.247491 1.292390 48 1 0 5.236059 0.631760 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083346 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790619 7 N 5.942568 4.738758 6.553859 2.779430 1.350959 8 N 7.164028 4.963352 6.386920 4.786866 2.190430 9 N 9.355744 12.836771 15.786626 9.536545 11.044612 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113990 6.389282 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400743 5.641013 19 C 6.530437 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965353 3.804922 6.098009 4.204675 1.343158 22 C 1.713465 6.001321 10.145740 5.146333 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191806 6.585952 25 C 7.083210 5.367832 6.620456 4.021355 2.089085 26 C 4.708440 8.717428 12.435528 6.561050 7.718258 27 C 4.974109 8.051817 11.071917 4.902782 6.652174 28 C 6.082935 9.990784 13.539131 7.479836 8.729939 29 C 6.292519 9.413680 12.293019 6.070913 7.799688 30 C 6.769715 10.309802 13.480321 7.274464 8.771638 31 C 8.195134 11.699470 14.739939 8.498159 10.005593 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289651 3.892083 7.444151 2.590749 2.073110 34 H 3.410939 2.304030 6.353718 3.353833 2.059437 35 H 4.378512 4.967865 6.950240 2.520291 5.186506 36 H 4.785720 3.932300 5.456691 3.092692 5.175442 37 H 3.819360 4.623047 7.071724 3.841415 5.939488 38 H 5.213687 4.605831 6.402764 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869572 3.426820 6.118109 4.878675 2.132741 43 H 2.448619 6.810532 11.104260 6.191325 6.690763 44 H 8.018333 6.370904 7.118907 4.616656 3.130240 45 H 4.440945 8.692572 12.672468 7.060901 7.972104 46 H 4.900066 7.430959 10.148461 3.970010 5.991817 47 H 6.784565 10.849286 14.532727 8.520219 9.639154 48 H 7.115454 9.891031 12.413435 6.222515 8.099970 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646665 12.631241 0.000000 10 C 3.225518 2.977055 4.497122 10.368717 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397240 1.547147 13 C 4.669054 3.428182 4.405819 11.816215 1.535060 14 C 3.024786 5.381841 7.023776 10.095920 2.552081 15 C 1.297555 4.886783 6.489650 8.870035 2.556955 16 C 5.518747 4.310430 4.675744 12.915276 2.578405 17 C 5.498350 3.720736 4.735538 12.214077 2.547520 18 C 1.376899 5.975920 7.738775 6.866181 4.436942 19 C 6.849912 5.235666 5.228209 14.214388 3.868260 20 C 6.833826 4.748454 5.279651 13.569548 3.843523 21 C 6.037208 2.198828 1.322792 12.228884 3.601931 22 C 2.314201 6.469314 7.936556 7.777843 4.815227 23 C 7.395295 5.394492 5.489152 14.490001 4.333708 24 C 2.452437 6.680756 8.575512 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677896 4.126075 26 C 3.742253 7.863648 9.648027 4.833224 6.833448 27 C 2.826975 6.471629 8.546579 4.835885 5.595183 28 C 4.876280 8.714798 10.565515 3.510769 7.929396 29 C 4.212094 7.477477 9.566367 3.513262 6.886446 30 C 5.070274 8.547293 10.533269 2.592311 7.958391 31 C 6.465507 9.675136 11.665362 1.162981 9.275062 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938054 2.728760 4.164272 9.415339 2.158745 34 H 4.041622 3.302527 3.920523 11.078116 2.193748 35 H 2.791939 5.283264 7.165773 9.308201 2.826725 36 H 4.061824 5.508578 6.980816 11.058176 2.766534 37 H 3.260290 6.386794 7.984137 10.143990 3.501833 38 H 3.774988 1.925952 4.058721 9.687452 1.934130 39 H 5.269810 3.571325 4.975139 11.512407 2.705359 40 H 7.581441 6.068693 5.778684 15.052821 4.731482 41 H 7.577022 5.328200 5.871607 13.982722 4.713250 42 H 6.389098 3.228093 2.150899 12.839176 4.010022 43 H 3.357817 7.328761 8.678644 7.750392 5.835051 44 H 7.087625 2.103157 2.149015 11.834646 4.960986 45 H 4.105939 8.283274 9.911574 5.634558 7.129690 46 H 2.443908 5.723310 7.881216 5.656883 4.807876 47 H 5.843633 9.667229 11.442180 3.490778 8.910944 48 H 4.841600 7.608329 9.757090 3.495431 7.210161 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488340 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435592 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577174 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550331 7.042413 5.329562 3.583102 25 C 5.643705 3.476756 4.235516 6.570783 6.145166 26 C 6.169788 6.694220 8.339659 6.602522 4.730933 27 C 5.215050 5.789281 7.050692 5.375175 4.117687 28 C 7.360033 7.817306 9.441143 7.677032 5.977577 29 C 6.577042 7.055041 8.319614 6.646160 5.503326 30 C 7.541239 7.980808 9.438546 7.701967 6.306682 31 C 8.915675 9.301359 10.737033 9.008115 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927146 6.401563 5.615644 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035295 7.286220 6.982976 45 H 6.358110 6.878746 8.610591 6.908372 4.862724 46 H 4.558423 5.182099 6.200683 4.615556 3.706007 47 H 8.301080 8.724013 10.427183 8.651743 6.875909 48 H 7.039289 7.481986 8.566461 6.976540 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310225 6.809756 4.518637 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168527 25 C 4.894758 4.354074 7.237851 5.569226 5.086684 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107855 7.575967 2.480669 9.411103 8.948717 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427919 8.743516 3.760706 10.714185 10.106062 30 C 10.462555 9.972274 4.273898 11.786860 11.347207 31 C 11.807375 11.189346 5.703207 13.117344 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893013 4.128592 4.767421 4.172084 5.124041 35 H 4.569123 3.844843 4.088380 5.589678 4.998903 36 H 3.378502 2.996093 5.344813 4.159301 3.841982 37 H 4.550115 4.626078 4.298221 5.510570 5.572314 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797784 7.083150 4.371909 5.362610 43 H 7.574300 8.336877 2.219292 8.914748 9.587477 44 H 5.783231 4.907161 7.943565 6.353988 5.546869 45 H 9.253761 9.553598 2.745244 10.621339 10.892347 46 H 7.341397 6.612894 2.665625 8.600290 7.974761 47 H 11.254621 11.183737 4.657330 12.621732 12.560745 48 H 9.765423 8.823587 4.628496 10.997370 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792446 2.540159 9.803150 0.000000 25 C 2.088318 7.661291 5.630090 7.918536 0.000000 26 C 8.851375 3.032192 11.106276 1.402987 9.050900 27 C 7.930080 3.775239 9.758722 1.402678 7.698233 28 C 9.879648 4.415258 12.209358 2.425239 9.864261 29 C 9.060527 4.958138 10.992456 2.425382 8.634678 30 C 9.979892 5.222074 12.164123 2.803842 9.679807 31 C 11.201503 6.627848 13.434239 4.233171 10.749996 32 H 4.947335 4.214904 4.833762 5.688161 6.037779 33 H 3.205687 3.820982 6.133926 4.623975 3.869279 34 H 2.649135 4.593440 5.115243 6.025266 4.136433 35 H 6.397499 4.862028 5.743176 4.889227 6.516802 36 H 6.149961 5.780856 4.329908 6.392617 6.577044 37 H 7.006402 4.633981 5.940665 5.357952 7.590263 38 H 3.680799 5.665396 5.137792 5.606098 3.147279 39 H 4.697101 7.280222 3.374801 7.422252 4.300538 40 H 5.026396 8.506837 2.162106 9.978845 6.313534 41 H 5.784526 9.435142 2.144341 9.843349 5.558590 42 H 1.081201 6.936451 5.155694 8.182319 3.147903 43 H 7.607421 1.080565 9.819370 2.949652 8.467675 44 H 3.133651 8.481637 6.222729 8.482686 1.081334 45 H 9.022636 2.737010 11.352028 2.164310 9.449674 46 H 7.309966 4.035904 8.850441 2.145746 6.970425 47 H 10.742394 5.077365 13.201399 3.408886 10.787352 48 H 9.372490 5.899547 11.143882 3.409092 8.716701 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076997 7.516408 8.392071 33 H 5.716613 4.913648 6.811569 6.150903 7.004304 34 H 7.061210 6.471591 8.276092 7.777669 8.598576 35 H 6.222057 4.681328 7.161938 5.866665 7.015298 36 H 7.683688 6.360630 8.741677 7.599559 8.710866 37 H 6.510958 5.556105 7.609417 6.806615 7.744248 38 H 6.936639 5.244646 7.785588 6.317969 7.521584 39 H 8.811551 7.019145 9.696232 8.094240 9.382619 40 H 11.148401 10.234065 12.384021 11.564576 12.581119 41 H 11.224396 9.493884 12.157798 10.573601 11.867260 42 H 9.172650 8.482700 10.282009 9.669649 10.513943 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613592 8.111354 10.314268 8.924572 10.002768 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320147 3.263548 0.000000 34 H 9.958577 2.611847 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737530 0.000000 36 H 9.989865 2.501010 4.711165 4.534436 1.776647 37 H 9.054059 2.479002 4.849972 4.878904 1.774639 38 H 8.686692 4.034336 2.585391 3.458180 3.474123 39 H 10.530981 4.299394 4.528266 4.585513 3.528662 40 H 13.938369 4.494636 6.149186 4.652193 6.463429 41 H 13.012009 5.787590 6.604601 6.125178 5.557262 42 H 11.782189 4.908987 3.592256 2.550534 6.832419 43 H 6.639451 5.148674 4.663677 5.376070 5.918428 44 H 10.974769 6.969643 4.762682 5.188529 7.113230 45 H 4.582564 6.843817 5.922724 7.083093 6.687649 46 H 4.600573 5.566147 4.424485 5.963710 3.823697 47 H 2.673619 8.956553 7.701465 9.117128 8.181568 48 H 2.675608 8.044564 6.640965 8.301176 6.083936 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968740 6.161686 6.061821 4.950633 0.000000 41 H 4.505103 6.273834 4.788153 2.502344 4.298725 42 H 6.416385 7.182853 4.510509 5.360221 4.660055 43 H 6.816811 5.595018 6.660495 8.341607 9.345369 44 H 7.260884 8.336727 3.672704 4.689563 7.132966 45 H 7.995279 6.722477 7.465083 9.317528 11.187420 46 H 5.528217 4.943665 4.332797 5.999794 9.475940 47 H 9.728075 8.523246 8.816518 10.754361 13.287977 48 H 7.844799 7.220407 6.403090 8.068149 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831088 4.164493 9.289952 0.000000 45 H 11.663237 9.220858 2.266870 10.095210 0.000000 46 H 8.473803 7.927316 4.788890 7.359028 4.295808 47 H 13.209493 11.097345 4.713985 11.244229 2.455381 48 H 10.516990 10.071896 6.344091 8.886235 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707865022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3061 1660. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000280 -0.000001404 -0.000000906 2 9 0.000000164 -0.000001115 -0.000000258 3 9 -0.000000086 0.000000408 -0.000000063 4 8 -0.000000038 0.000000543 0.000000261 5 7 -0.000000235 -0.000000442 0.000001504 6 7 0.000000062 -0.000000067 -0.000000619 7 7 -0.000000004 0.000000146 0.000001467 8 7 -0.000000047 -0.000000795 0.000002410 9 7 -0.000000272 0.000001241 0.000000008 10 6 -0.000000061 -0.000000048 0.000000020 11 6 0.000000054 -0.000000207 -0.000000752 12 6 0.000000090 -0.000000708 0.000000561 13 6 -0.000000045 0.000000097 -0.000000007 14 6 0.000000025 0.000000449 -0.000001246 15 6 0.000000156 -0.000000383 -0.000000701 16 6 0.000000078 -0.000000419 -0.000000198 17 6 -0.000000068 0.000000778 0.000000214 18 6 0.000000096 -0.000000480 -0.000000689 19 6 0.000000067 -0.000000366 -0.000000162 20 6 -0.000000131 0.000000900 0.000000107 21 6 -0.000000118 -0.000000724 0.000001631 22 6 0.000000176 -0.000001133 -0.000000799 23 6 -0.000000010 0.000000313 0.000000056 24 6 0.000000088 -0.000000104 -0.000000493 25 6 -0.000000322 0.000000165 0.000002291 26 6 0.000000094 -0.000000415 -0.000000633 27 6 -0.000000084 0.000000596 -0.000000323 28 6 -0.000000013 -0.000000150 -0.000000337 29 6 -0.000000246 0.000000962 -0.000000250 30 6 -0.000000170 0.000000585 -0.000000232 31 6 0.000000256 0.000001111 -0.000000306 32 1 0.000000205 -0.000000618 -0.000000919 33 1 0.000000066 -0.000000624 0.000000625 34 1 0.000000101 -0.000001109 0.000000398 35 1 -0.000000020 0.000000890 -0.000001078 36 1 0.000000039 0.000000641 -0.000001254 37 1 0.000000116 0.000000297 -0.000001794 38 1 -0.000000191 0.000000728 0.000000770 39 1 -0.000000188 0.000001216 0.000000256 40 1 0.000000140 -0.000000807 -0.000000287 41 1 -0.000000214 0.000001416 0.000000217 42 1 0.000000110 -0.000001353 0.000001427 43 1 0.000000292 -0.000001584 -0.000000889 44 1 -0.000000283 0.000000474 0.000002634 45 1 0.000000216 -0.000000951 -0.000000815 46 1 -0.000000087 0.000000871 -0.000000235 47 1 0.000000144 -0.000000337 -0.000000569 48 1 -0.000000186 0.000001516 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000050 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 97 DE= 4.23D-11 DEPred=-7.61D-12 R=-5.56D+00 Trust test=-5.56D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00207 0.00303 0.00351 0.00536 Eigenvalues --- 0.00598 0.00975 0.01309 0.01429 0.01491 Eigenvalues --- 0.01799 0.01922 0.01985 0.02054 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02164 0.02175 Eigenvalues --- 0.02186 0.02197 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02266 0.02269 0.02293 0.02446 Eigenvalues --- 0.02489 0.02517 0.02614 0.02890 0.03898 Eigenvalues --- 0.04886 0.04942 0.05527 0.05613 0.05690 Eigenvalues --- 0.05697 0.05851 0.06193 0.06546 0.06732 Eigenvalues --- 0.06934 0.08252 0.08360 0.09352 0.12480 Eigenvalues --- 0.14703 0.14964 0.15505 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16014 0.16020 Eigenvalues --- 0.16065 0.16098 0.16214 0.16895 0.17748 Eigenvalues --- 0.17820 0.18776 0.20222 0.22031 0.22275 Eigenvalues --- 0.22734 0.22981 0.23313 0.24035 0.24104 Eigenvalues --- 0.24509 0.24685 0.24912 0.24969 0.25070 Eigenvalues --- 0.25154 0.25819 0.25848 0.26454 0.27187 Eigenvalues --- 0.27465 0.28509 0.29483 0.30462 0.30942 Eigenvalues --- 0.32461 0.33097 0.33669 0.34445 0.34500 Eigenvalues --- 0.34547 0.34571 0.34819 0.35012 0.35225 Eigenvalues --- 0.35399 0.35432 0.35482 0.35518 0.35555 Eigenvalues --- 0.35591 0.35669 0.35742 0.36035 0.36088 Eigenvalues --- 0.36283 0.41452 0.42079 0.42505 0.42859 Eigenvalues --- 0.43141 0.44677 0.45129 0.45635 0.46398 Eigenvalues --- 0.46662 0.47132 0.47541 0.47584 0.47744 Eigenvalues --- 0.48410 0.48919 0.49903 0.50354 0.52849 Eigenvalues --- 0.53466 0.54592 0.55817 0.56726 0.61119 Eigenvalues --- 0.63730 0.67331 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.14688184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32634 0.67366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 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-0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.898123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730746 2.573135 2 9 0 -3.567916 -1.090235 1.752930 3 9 0 -7.014348 -1.105426 -1.411757 4 8 0 -0.869918 0.259118 -1.274026 5 7 0 -2.106307 2.040716 0.703482 6 7 0 1.543502 -1.027870 0.242233 7 7 0 -1.797459 2.734073 -0.414086 8 7 0 -3.462433 3.760855 0.708597 9 7 0 8.630857 0.988200 -1.660698 10 6 0 -1.555183 -0.221017 -0.146505 11 6 0 -0.890259 -1.574980 0.260689 12 6 0 -1.417050 0.802582 1.005376 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529805 -0.933117 15 6 0 0.472516 -1.397058 0.874956 16 6 0 -3.968320 -0.881654 0.476790 17 6 0 -3.517374 -0.273631 -1.770357 18 6 0 2.644712 -0.978638 1.067317 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851175 -0.484630 -2.105997 21 6 0 -3.101089 2.664942 1.355268 22 6 0 2.396620 -1.327555 2.372469 23 6 0 -5.725535 -0.896829 -1.112146 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640842 3.753589 -0.366386 26 6 0 5.121912 -0.608989 1.254152 27 6 0 3.997752 -0.117093 -0.824968 28 6 0 6.328518 -0.209940 0.703451 29 6 0 5.199917 0.283642 -1.386350 30 6 0 6.375434 0.240841 -0.624069 31 6 0 7.618765 0.652831 -1.196238 32 1 0 -1.537150 -2.017065 1.025087 33 1 0 -0.355838 1.022708 1.147674 34 1 0 -1.831618 0.413286 1.935267 35 1 0 -0.144041 -2.117015 -1.697067 36 1 0 -1.793260 -2.690970 -1.369764 37 1 0 -0.407321 -3.496453 -0.612089 38 1 0 -1.048426 1.217792 -1.335572 39 1 0 -2.809546 0.040318 -2.529202 40 1 0 -5.992640 -1.428039 0.966597 41 1 0 -5.212718 -0.335076 -3.117052 42 1 0 -3.517943 2.295156 2.281813 43 1 0 3.079459 -1.364561 3.209119 44 1 0 -2.653858 4.514882 -1.134204 45 1 0 5.107759 -0.963812 2.279566 46 1 0 3.082837 -0.086495 -1.406078 47 1 0 7.238772 -0.247433 1.292410 48 1 0 5.236076 0.631687 -2.413295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083342 3.611163 6.201718 2.934840 0.000000 6 N 2.562673 5.330355 8.716564 3.127295 4.790624 7 N 5.942565 4.738756 6.553855 2.779430 1.350959 8 N 7.164024 4.963349 6.386916 4.786867 2.190430 9 N 9.355745 12.836776 15.786629 9.536550 11.044629 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113990 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972929 4.400744 5.641015 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965349 3.804920 6.098007 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146332 5.865759 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191808 6.585959 25 C 7.083206 5.367829 6.620451 4.021356 2.089085 26 C 4.708441 8.717425 12.435527 6.561046 7.718246 27 C 4.974110 8.051826 11.071922 4.902794 6.652205 28 C 6.082935 9.990783 13.539131 7.479833 8.729933 29 C 6.292520 9.413688 12.293023 6.070924 7.799719 30 C 6.769716 10.309806 13.480324 7.274468 8.771651 31 C 8.195135 11.699475 14.739942 8.498164 10.005607 32 H 2.771163 2.347931 6.063744 3.303351 4.110104 33 H 3.289647 3.892083 7.444151 2.590749 2.073110 34 H 3.410934 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950240 2.520292 5.186507 36 H 4.785721 3.932299 5.456691 3.092692 5.175442 37 H 3.819363 4.623047 7.071724 3.841415 5.939488 38 H 5.213686 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869567 3.426818 6.118109 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191325 6.690762 44 H 8.018330 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692565 12.672466 7.060892 7.972075 46 H 4.900067 7.430972 10.148467 3.970032 5.991868 47 H 6.784564 10.849282 14.532725 8.520214 9.639137 48 H 7.115455 9.891043 12.413441 6.222532 8.100015 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646685 12.631264 0.000000 10 C 3.225519 2.977055 4.497122 10.368722 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397251 1.547147 13 C 4.669055 3.428180 4.405817 11.816219 1.535060 14 C 3.024785 5.381842 7.023776 10.095915 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518748 4.310427 4.675741 12.915281 2.578405 17 C 5.498351 3.720734 4.735537 12.214080 2.547520 18 C 1.376899 5.975924 7.738778 6.866182 4.436943 19 C 6.849913 5.235664 5.228205 14.214392 3.868260 20 C 6.833827 4.748452 5.279649 13.569551 3.843523 21 C 6.037212 2.198828 1.322792 12.228903 3.601931 22 C 2.314201 6.469314 7.936554 7.777844 4.815226 23 C 7.395296 5.394489 5.489149 14.490004 4.333707 24 C 2.452437 6.680764 8.575520 5.396151 5.542292 25 C 6.382907 1.324002 1.353016 11.677919 4.126075 26 C 3.742254 7.863637 9.648013 4.833224 6.833445 27 C 2.826973 6.471665 8.546617 4.835885 5.595194 28 C 4.876281 8.714793 10.565508 3.510769 7.929394 29 C 4.212093 7.477513 9.566406 3.513263 6.886456 30 C 5.070274 8.547308 10.533286 2.592311 7.958396 31 C 6.465507 9.675154 11.665382 1.162981 9.275067 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938059 2.728761 4.164272 9.415351 2.158745 34 H 4.041624 3.302527 3.920523 11.078125 2.193748 35 H 2.791938 5.283265 7.165773 9.308196 2.826725 36 H 4.061824 5.508578 6.980815 11.058171 2.766534 37 H 3.260288 6.386795 7.984137 10.143982 3.501833 38 H 3.774991 1.925953 4.058723 9.687462 1.934130 39 H 5.269811 3.571324 4.975139 11.512411 2.705360 40 H 7.581442 6.068690 5.778680 15.052825 4.731482 41 H 7.577022 5.328198 5.871605 13.982725 4.713250 42 H 6.389101 3.228093 2.150899 12.839192 4.010022 43 H 3.357817 7.328762 8.678643 7.750394 5.835050 44 H 7.087631 2.103157 2.149015 11.834673 4.960986 45 H 4.105942 8.283246 9.911539 5.634558 7.129682 46 H 2.443905 5.723368 7.881276 5.656883 4.807895 47 H 5.843634 9.667212 11.442159 3.490778 8.910938 48 H 4.841598 7.608383 9.757149 3.495431 7.210176 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674546 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550335 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169790 6.694210 8.339656 6.602531 4.730934 27 C 5.215048 5.789304 7.050700 5.375161 4.117686 28 C 7.360035 7.817300 9.441141 7.677038 5.977577 29 C 6.577040 7.055063 8.319622 6.646146 5.503325 30 C 7.541239 7.980817 9.438550 7.701964 6.306682 31 C 8.915675 9.301370 10.737037 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095843 2.875903 3.927146 6.401562 5.615643 43 H 4.949361 5.456334 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358114 6.878724 8.610585 6.908390 4.862727 46 H 4.558420 5.182138 6.200697 4.615530 3.706005 47 H 8.301082 8.724000 10.427179 8.651754 6.875910 48 H 7.039286 7.482018 8.566473 6.976520 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809759 4.518635 4.996295 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168529 25 C 4.894755 4.354072 7.237855 5.569222 5.086681 26 C 9.127484 9.159552 2.511588 10.493202 10.524664 27 C 8.107862 7.575974 2.480669 9.411109 8.948722 28 C 10.321214 10.152112 3.780704 11.679791 11.530568 29 C 9.427926 8.743523 3.760706 10.714192 10.106068 30 C 10.462559 9.972277 4.273898 11.786863 11.347210 31 C 11.807379 11.189349 5.703208 13.117347 12.554716 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844843 4.088381 5.589677 4.998902 36 H 3.378501 2.996093 5.344813 4.159300 3.841982 37 H 4.550115 4.626078 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797785 7.083152 4.371908 5.362610 43 H 7.574300 8.336877 2.219292 8.914748 9.587476 44 H 5.783227 4.907159 7.943570 6.353983 5.546865 45 H 9.253755 9.553594 2.745245 10.621335 10.892344 46 H 7.341409 6.612905 2.665625 8.600300 7.974770 47 H 11.254617 11.183734 4.657330 12.621729 12.560743 48 H 9.765434 8.823597 4.628496 10.997379 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792452 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630086 7.918545 0.000000 26 C 8.851361 3.032192 11.106275 1.402987 9.050888 27 C 7.930113 3.775241 9.758727 1.402679 7.698272 28 C 9.879641 4.415258 12.209357 2.425239 9.864255 29 C 9.060561 4.958140 10.992462 2.425382 8.634718 30 C 9.979906 5.222075 12.164126 2.803843 9.679825 31 C 11.201519 6.627850 13.434242 4.233172 10.750017 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820981 6.133926 4.623980 3.869279 34 H 2.649134 4.593438 5.115244 6.025269 4.136432 35 H 6.397499 4.862029 5.743176 4.889226 6.516802 36 H 6.149960 5.780856 4.329907 6.392616 6.577043 37 H 7.006402 4.633982 5.940665 5.357949 7.590263 38 H 3.680800 5.665396 5.137791 5.606102 3.147280 39 H 4.697101 7.280222 3.374801 7.422253 4.300537 40 H 5.026393 8.506836 2.162106 9.978847 6.313530 41 H 5.784525 9.435141 2.144341 9.843350 5.558587 42 H 1.081201 6.936448 5.155694 8.182324 3.147902 43 H 7.607419 1.080565 9.819370 2.949653 8.467675 44 H 3.133651 8.481637 6.222724 8.482695 1.081334 45 H 9.022603 2.737008 11.352025 2.164310 9.449642 46 H 7.310019 4.035906 8.850449 2.145745 6.970487 47 H 10.742375 5.077364 13.201396 3.408886 10.787333 48 H 9.372540 5.899549 11.143889 3.409092 8.716762 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716601 4.913676 6.811562 6.150929 7.004314 34 H 7.061200 6.471611 8.276086 7.777688 8.598583 35 H 6.222066 4.681313 7.161944 5.866650 7.015294 36 H 7.683696 6.360618 8.741682 7.599547 8.710863 37 H 6.510970 5.556083 7.609425 6.806594 7.744242 38 H 6.936633 5.244668 7.785585 6.317991 7.521593 39 H 8.811549 7.019152 9.696231 8.094246 9.382622 40 H 11.148399 10.234071 12.384020 11.564582 12.581122 41 H 11.224395 9.493889 12.157797 10.573605 11.867262 42 H 9.172636 8.482729 10.282000 9.669679 10.513956 43 H 2.926500 4.321261 4.262383 5.322711 5.304158 44 H 9.613580 8.111396 10.314262 8.924616 10.002788 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263548 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054051 2.479002 4.849973 4.878904 1.774639 38 H 8.686702 4.034336 2.585391 3.458180 3.474123 39 H 10.530984 4.299394 4.528266 4.585514 3.528662 40 H 13.938372 4.494637 6.149186 4.652194 6.463428 41 H 13.012011 5.787591 6.604601 6.125179 5.557262 42 H 11.782204 4.908986 3.592255 2.550534 6.832419 43 H 6.639453 5.148673 4.663677 5.376068 5.918429 44 H 10.974793 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843821 5.922697 7.083071 6.687667 46 H 4.600573 5.566143 4.424531 5.963743 3.823667 47 H 2.673619 8.956555 7.701449 9.117115 8.181579 48 H 2.675608 8.044561 6.641002 8.301204 6.083913 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431613 0.000000 40 H 4.968739 6.161686 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360223 4.660053 43 H 6.816811 5.595019 6.660496 8.341606 9.345369 44 H 7.260883 8.336728 3.672706 4.689562 7.132961 45 H 7.995295 6.722504 7.465068 9.317524 11.187415 46 H 5.528194 4.943627 4.332836 5.999806 9.475949 47 H 9.728085 8.523262 8.816509 10.754358 13.287974 48 H 7.844780 7.220375 6.403122 8.068159 11.905889 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831084 4.164493 9.289953 0.000000 45 H 11.663235 9.220825 2.266864 10.095178 0.000000 46 H 8.473810 7.927364 4.788894 7.359094 4.295808 47 H 13.209491 11.097324 4.713983 11.244210 2.455380 48 H 10.516996 10.071942 6.344095 8.886301 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705595720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2075. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2233 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3462 3157. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000247 -0.000001353 -0.000000927 2 9 0.000000177 -0.000001114 -0.000000265 3 9 -0.000000028 0.000000420 -0.000000038 4 8 -0.000000123 0.000000650 0.000000254 5 7 0.000000055 -0.000000437 0.000001108 6 7 0.000000056 -0.000000078 -0.000000574 7 7 -0.000000260 0.000000128 0.000001755 8 7 -0.000000202 -0.000000409 0.000002250 9 7 -0.000000154 0.000001286 -0.000000040 10 6 0.000000031 0.000000026 0.000000051 11 6 0.000000118 -0.000000196 -0.000000718 12 6 0.000000019 -0.000000566 0.000000590 13 6 0.000000022 0.000000100 0.000000005 14 6 0.000000050 0.000000455 -0.000001244 15 6 0.000000114 -0.000000440 -0.000000744 16 6 0.000000062 -0.000000455 -0.000000109 17 6 -0.000000147 0.000000775 0.000000107 18 6 0.000000152 -0.000000451 -0.000000663 19 6 0.000000025 -0.000000362 -0.000000194 20 6 -0.000000136 0.000000884 0.000000152 21 6 0.000000003 -0.000000986 0.000001749 22 6 0.000000237 -0.000001145 -0.000000866 23 6 -0.000000039 0.000000324 -0.000000041 24 6 0.000000040 -0.000000093 -0.000000546 25 6 -0.000000090 -0.000000047 0.000002208 26 6 0.000000073 -0.000000443 -0.000000663 27 6 -0.000000047 0.000000610 -0.000000252 28 6 0.000000064 -0.000000101 -0.000000495 29 6 -0.000000155 0.000000980 -0.000000171 30 6 -0.000000072 0.000000621 -0.000000269 31 6 -0.000000114 0.000000986 -0.000000141 32 1 0.000000161 -0.000000631 -0.000000916 33 1 0.000000004 -0.000000650 0.000000619 34 1 0.000000112 -0.000001131 0.000000408 35 1 -0.000000027 0.000000889 -0.000001070 36 1 0.000000020 0.000000637 -0.000001263 37 1 0.000000117 0.000000297 -0.000001790 38 1 -0.000000149 0.000000633 0.000000772 39 1 -0.000000184 0.000001207 0.000000277 40 1 0.000000134 -0.000000804 -0.000000282 41 1 -0.000000200 0.000001410 0.000000251 42 1 0.000000015 -0.000001401 0.000001581 43 1 0.000000285 -0.000001580 -0.000000894 44 1 -0.000000309 0.000000487 0.000002652 45 1 0.000000214 -0.000001001 -0.000000826 46 1 -0.000000085 0.000000900 -0.000000211 47 1 0.000000110 -0.000000372 -0.000000598 48 1 -0.000000197 0.000001538 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000722 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 0.000000024 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 98 DE= -2.00D-11 DEPred=-1.90D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00276 0.00288 0.00360 0.00510 Eigenvalues --- 0.00556 0.00972 0.01290 0.01430 0.01490 Eigenvalues --- 0.01799 0.01920 0.01970 0.02054 0.02063 Eigenvalues --- 0.02126 0.02132 0.02153 0.02163 0.02175 Eigenvalues --- 0.02185 0.02196 0.02202 0.02226 0.02236 Eigenvalues --- 0.02246 0.02264 0.02269 0.02292 0.02436 Eigenvalues --- 0.02486 0.02520 0.02614 0.02889 0.03884 Eigenvalues --- 0.04850 0.04916 0.05524 0.05607 0.05687 Eigenvalues --- 0.05695 0.05860 0.06211 0.06537 0.06707 Eigenvalues --- 0.06929 0.08214 0.08353 0.09336 0.12322 Eigenvalues --- 0.14541 0.14831 0.15489 0.15975 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16010 0.16021 Eigenvalues --- 0.16065 0.16091 0.16199 0.16872 0.17716 Eigenvalues --- 0.17815 0.18777 0.20357 0.22030 0.22284 Eigenvalues --- 0.22736 0.22972 0.23233 0.23958 0.24107 Eigenvalues --- 0.24423 0.24670 0.24906 0.24970 0.25076 Eigenvalues --- 0.25170 0.25818 0.25846 0.26374 0.27166 Eigenvalues --- 0.27438 0.28494 0.29497 0.30453 0.30855 Eigenvalues --- 0.32416 0.33095 0.33708 0.34444 0.34498 Eigenvalues --- 0.34516 0.34550 0.34820 0.34922 0.35201 Eigenvalues --- 0.35399 0.35432 0.35478 0.35515 0.35542 Eigenvalues --- 0.35586 0.35670 0.35731 0.36044 0.36079 Eigenvalues --- 0.36323 0.41297 0.41900 0.42437 0.42851 Eigenvalues --- 0.43110 0.44714 0.44959 0.45637 0.46332 Eigenvalues --- 0.46674 0.46984 0.47535 0.47579 0.47665 Eigenvalues --- 0.48413 0.48884 0.49849 0.50353 0.52604 Eigenvalues --- 0.53282 0.54489 0.55546 0.56694 0.61045 Eigenvalues --- 0.63620 0.67241 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.91529066D-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: 0.67693 0.32307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 0.00000 3.23798 R3 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 -0.00000 0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 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0.00000 1.85509 A18 1.91881 -0.00000 -0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 -0.00000 0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 -0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 -0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 -0.00000 0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 0.00000 2.14985 A28 2.10451 0.00000 -0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 -0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 -0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 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0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 -0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 0.00000 2.09027 A82 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D1 0.00649 -0.00000 -0.00000 0.00000 0.00000 0.00649 D2 3.12269 -0.00000 -0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 0.00000 -0.00000 0.00000 -0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 -0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 -0.00000 -0.00000 -0.00000 -0.99090 D11 1.09354 -0.00000 -0.00000 -0.00000 -0.00000 1.09354 D12 -3.12849 0.00000 -0.00000 -0.00000 -0.00000 -3.12849 D13 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 D14 -2.08763 -0.00000 0.00000 -0.00000 -0.00000 -2.08763 D15 -0.02647 0.00000 0.00000 -0.00000 -0.00000 -0.02647 D16 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00550 D17 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D18 -3.11081 0.00000 -0.00000 0.00000 0.00000 -3.11081 D19 0.03747 0.00000 -0.00000 0.00000 0.00000 0.03747 D20 -0.00657 0.00000 0.00000 -0.00000 0.00000 -0.00657 D21 -3.12136 0.00000 0.00000 0.00000 0.00000 -3.12136 D22 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D23 -3.13376 -0.00000 0.00000 -0.00000 0.00000 -3.13376 D24 0.00493 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00301 D79 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 0.00000 0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 -0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 -0.00000 0.00000 -3.13464 D87 3.13829 -0.00000 -0.00000 0.00000 0.00000 3.13829 D88 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04040 0.00000 0.00001 0.00000 0.00001 -3.04039 D90 0.10194 0.00000 0.00001 0.00000 0.00001 0.10195 D91 0.10658 0.00000 0.00001 0.00000 0.00001 0.10659 D92 -3.03427 0.00000 0.00001 -0.00000 0.00001 -3.03426 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 -0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 -0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 -0.00000 0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 -0.00000 0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 -0.00000 -0.00000 -0.00000 3.13120 D112 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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=-2.689112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730742 2.573137 2 9 0 -3.567917 -1.090234 1.752931 3 9 0 -7.014346 -1.105430 -1.411760 4 8 0 -0.869917 0.259119 -1.274024 5 7 0 -2.106309 2.040717 0.703481 6 7 0 1.543502 -1.027869 0.242235 7 7 0 -1.797461 2.734074 -0.414087 8 7 0 -3.462437 3.760855 0.708593 9 7 0 8.630858 0.988197 -1.660700 10 6 0 -1.555183 -0.221016 -0.146503 11 6 0 -0.890258 -1.574978 0.260692 12 6 0 -1.417052 0.802584 1.005377 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804277 -2.529804 -0.933113 15 6 0 0.472516 -1.397055 0.874959 16 6 0 -3.968321 -0.881655 0.476789 17 6 0 -3.517373 -0.273632 -1.770357 18 6 0 2.644712 -0.978636 1.067318 19 6 0 -5.305812 -1.104436 0.193775 20 6 0 -4.851174 -0.484633 -2.105998 21 6 0 -3.101093 2.664942 1.355265 22 6 0 2.396621 -1.327551 2.372471 23 6 0 -5.725534 -0.896831 -1.112148 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640844 3.753588 -0.366388 26 6 0 5.121915 -0.609000 1.254148 27 6 0 3.997750 -0.117083 -0.824965 28 6 0 6.328521 -0.209952 0.703446 29 6 0 5.199916 0.283651 -1.386347 30 6 0 6.375434 0.240840 -0.624071 31 6 0 7.618766 0.652828 -1.196240 32 1 0 -1.537150 -2.017063 1.025090 33 1 0 -0.355841 1.022711 1.147676 34 1 0 -1.831620 0.413288 1.935268 35 1 0 -0.144040 -2.117015 -1.697064 36 1 0 -1.793259 -2.690971 -1.369760 37 1 0 -0.407320 -3.496452 -0.612085 38 1 0 -1.048426 1.217793 -1.335572 39 1 0 -2.809544 0.040316 -2.529202 40 1 0 -5.992640 -1.428041 0.966595 41 1 0 -5.212716 -0.335079 -3.117054 42 1 0 -3.517949 2.295156 2.281809 43 1 0 3.079460 -1.364555 3.209121 44 1 0 -2.653860 4.514882 -1.134207 45 1 0 5.107764 -0.963832 2.279559 46 1 0 3.082834 -0.086476 -1.406071 47 1 0 7.238777 -0.247455 1.292402 48 1 0 5.236073 0.631705 -2.413289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127295 4.790626 7 N 5.942565 4.738757 6.553856 2.779430 1.350959 8 N 7.164024 4.963349 6.386915 4.786866 2.190430 9 N 9.355744 12.836778 15.786628 9.536550 11.044632 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641018 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804919 6.098006 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146331 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627496 11.131509 5.191808 6.585962 25 C 7.083206 5.367829 6.620451 4.021356 2.089085 26 C 4.708440 8.717429 12.435527 6.561047 7.718256 27 C 4.974110 8.051825 11.071920 4.902792 6.652202 28 C 6.082935 9.990786 13.539131 7.479835 8.729941 29 C 6.292520 9.413688 12.293022 6.070922 7.799717 30 C 6.769716 10.309808 13.480323 7.274468 8.771655 31 C 8.195134 11.699476 14.739941 8.498164 10.005611 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289647 3.892083 7.444151 2.590749 2.073110 34 H 3.410935 2.304030 6.353719 3.353833 2.059436 35 H 4.378514 4.967864 6.950237 2.520292 5.186507 36 H 4.785721 3.932298 5.456689 3.092694 5.175442 37 H 3.819363 4.623046 7.071722 3.841416 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426817 6.118107 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191323 6.690763 44 H 8.018330 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060895 7.972088 46 H 4.900067 7.430970 10.148465 3.970027 5.991859 47 H 6.784565 10.849286 14.532726 8.520216 9.639149 48 H 7.115454 9.891042 12.413439 6.222528 8.100009 6 7 8 9 10 6 N 0.000000 7 N 5.073954 0.000000 8 N 6.943255 2.255401 0.000000 9 N 7.610275 10.646688 12.631269 0.000000 10 C 3.225520 2.977055 4.497122 10.368723 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397254 1.547147 13 C 4.669055 3.428181 4.405816 11.816220 1.535060 14 C 3.024784 5.381842 7.023775 10.095914 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518748 4.310428 4.675740 12.915281 2.578405 17 C 5.498350 3.720734 4.735535 12.214079 2.547520 18 C 1.376899 5.975925 7.738781 6.866182 4.436944 19 C 6.849913 5.235664 5.228204 14.214392 3.868260 20 C 6.833826 4.748452 5.279647 13.569550 3.843523 21 C 6.037215 2.198828 1.322792 12.228908 3.601930 22 C 2.314201 6.469314 7.936557 7.777844 4.815227 23 C 7.395296 5.394490 5.489148 14.490004 4.333707 24 C 2.452437 6.680766 8.575524 5.396151 5.542293 25 C 6.382908 1.324001 1.353016 11.677923 4.126074 26 C 3.742253 7.863645 9.648024 4.833224 6.833447 27 C 2.826974 6.471660 8.546613 4.835885 5.595192 28 C 4.876281 8.714801 10.565519 3.510770 7.929396 29 C 4.212093 7.477509 9.566404 3.513263 6.886455 30 C 5.070274 8.547311 10.533291 2.592311 7.958396 31 C 6.465507 9.675157 11.665388 1.162981 9.275068 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938062 2.728761 4.164273 9.415355 2.158745 34 H 4.041626 3.302527 3.920523 11.078129 2.193748 35 H 2.791938 5.283265 7.165772 9.308195 2.826725 36 H 4.061823 5.508579 6.980813 11.058170 2.766534 37 H 3.260287 6.386795 7.984136 10.143980 3.501833 38 H 3.774991 1.925953 4.058722 9.687463 1.934130 39 H 5.269810 3.571324 4.975138 11.512409 2.705360 40 H 7.581443 6.068691 5.778679 15.052826 4.731482 41 H 7.577022 5.328198 5.871603 13.982723 4.713250 42 H 6.389104 3.228093 2.150899 12.839199 4.010022 43 H 3.357817 7.328762 8.678645 7.750394 5.835050 44 H 7.087632 2.103157 2.149015 11.834676 4.960986 45 H 4.105941 8.283258 9.911556 5.634558 7.129685 46 H 2.443906 5.723357 7.881265 5.656883 4.807891 47 H 5.843634 9.667224 11.442175 3.490778 8.910942 48 H 4.841598 7.608375 9.757141 3.495431 7.210174 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626593 4.917213 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550338 7.042415 5.329560 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694217 8.339658 6.602526 4.730933 27 C 5.215049 5.789302 7.050699 5.375164 4.117687 28 C 7.360034 7.817307 9.441143 7.677034 5.977577 29 C 6.577040 7.055062 8.319621 6.646148 5.503325 30 C 7.541239 7.980820 9.438550 7.701963 6.306682 31 C 8.915675 9.301373 10.737037 9.008109 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401561 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878734 8.610587 6.908383 4.862726 46 H 4.558421 5.182131 6.200693 4.615536 3.706006 47 H 8.301082 8.724009 10.427182 8.651749 6.875909 48 H 7.039287 7.482015 8.566471 6.976524 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310223 6.809762 4.518634 4.996293 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264699 9.168528 25 C 4.894755 4.354071 7.237857 5.569222 5.086680 26 C 9.127487 9.159552 2.511587 10.493204 10.524664 27 C 8.107861 7.575972 2.480669 9.411108 8.948720 28 C 10.321216 10.152112 3.780704 11.679793 11.530568 29 C 9.427925 8.743520 3.760706 10.714191 10.106066 30 C 10.462559 9.972276 4.273898 11.786863 11.347209 31 C 11.807380 11.189348 5.703208 13.117348 12.554715 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172084 5.124041 35 H 4.569121 3.844841 4.088380 5.589675 4.998900 36 H 3.378499 2.996093 5.344813 4.159298 3.841981 37 H 4.550114 4.626077 4.298219 5.510569 5.572313 38 H 4.027173 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797783 7.083156 4.371906 5.362608 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783228 4.907159 7.943571 6.353984 5.546865 45 H 9.253758 9.553595 2.745245 10.621338 10.892345 46 H 7.341407 6.612901 2.665625 8.600298 7.974767 47 H 11.254620 11.183735 4.657330 12.621731 12.560744 48 H 9.765432 8.823594 4.628496 10.997377 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792457 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630086 7.918548 0.000000 26 C 8.851373 3.032192 11.106275 1.402987 9.050898 27 C 7.930110 3.775240 9.758726 1.402679 7.698267 28 C 9.879651 4.415258 12.209358 2.425239 9.864264 29 C 9.060560 4.958139 10.992460 2.425382 8.634715 30 C 9.979911 5.222074 12.164125 2.803843 9.679828 31 C 11.201525 6.627849 13.434241 4.233172 10.750021 32 H 4.947333 4.214904 4.833763 5.688160 6.037778 33 H 3.205687 3.820982 6.133926 4.623984 3.869279 34 H 2.649134 4.593440 5.115244 6.025273 4.136432 35 H 6.397499 4.862029 5.743173 4.889225 6.516802 36 H 6.149959 5.780856 4.329906 6.392615 6.577043 37 H 7.006401 4.633982 5.940664 5.357947 7.590262 38 H 3.680800 5.665395 5.137791 5.606103 3.147280 39 H 4.697100 7.280221 3.374801 7.422252 4.300536 40 H 5.026392 8.506838 2.162106 9.978848 6.313530 41 H 5.784524 9.435141 2.144341 9.843349 5.558587 42 H 1.081201 6.936452 5.155692 8.182329 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481638 6.222725 8.482698 1.081334 45 H 9.022619 2.737009 11.352026 2.164310 9.449657 46 H 7.310009 4.035906 8.850447 2.145746 6.970475 47 H 10.742389 5.077364 13.201398 3.408886 10.787347 48 H 9.372534 5.899548 11.143887 3.409092 8.716753 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716610 4.913674 6.811570 6.150928 7.004318 34 H 7.061208 6.471610 8.276093 7.777688 8.598587 35 H 6.222062 4.681315 7.161941 5.866653 7.015294 36 H 7.683692 6.360620 8.741679 7.599549 8.710862 37 H 6.510963 5.556086 7.609419 6.806597 7.744240 38 H 6.936637 5.244664 7.785589 6.317988 7.521593 39 H 8.811549 7.019149 9.696231 8.094244 9.382621 40 H 11.148401 10.234070 12.384022 11.564581 12.581122 41 H 11.224395 9.493886 12.157797 10.573602 11.867260 42 H 9.172648 8.482728 10.282012 9.669679 10.513961 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613589 8.111390 10.314272 8.924611 10.002791 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320162 3.263548 0.000000 34 H 9.958590 2.611846 1.780343 0.000000 35 H 8.257361 3.059554 4.242085 4.737530 0.000000 36 H 9.989860 2.501010 4.711166 4.534435 1.776647 37 H 9.054049 2.479002 4.849973 4.878904 1.774639 38 H 8.686702 4.034336 2.585391 3.458180 3.474123 39 H 10.530983 4.299395 4.528266 4.585514 3.528660 40 H 13.938373 4.494637 6.149186 4.652194 6.463426 41 H 13.012010 5.787591 6.604601 6.125179 5.557260 42 H 11.782210 4.908985 3.592256 2.550534 6.832418 43 H 6.639453 5.148674 4.663677 5.376071 5.918429 44 H 10.974796 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843819 5.922710 7.083082 6.687661 46 H 4.600573 5.566144 4.424523 5.963738 3.823674 47 H 2.673619 8.956554 7.701460 9.117125 8.181574 48 H 2.675608 8.044561 6.640998 8.301201 6.083918 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685590 2.431614 0.000000 40 H 4.968737 6.161684 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416383 7.182851 4.510510 5.360221 4.660051 43 H 6.816811 5.595018 6.660495 8.341606 9.345371 44 H 7.260883 8.336727 3.672705 4.689561 7.132962 45 H 7.995289 6.722493 7.465074 9.317525 11.187418 46 H 5.528200 4.943635 4.332827 5.999802 9.475947 47 H 9.728080 8.523254 8.816514 10.754359 13.287977 48 H 7.844784 7.220381 6.403116 8.068155 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831084 4.164493 9.289953 0.000000 45 H 11.663235 9.220842 2.266866 10.095193 0.000000 46 H 8.473807 7.927356 4.788893 7.359080 4.295808 47 H 13.209491 11.097340 4.713984 11.244223 2.455380 48 H 10.516993 10.071937 6.344094 8.886291 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705098212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2048 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000217 -0.000001334 -0.000000943 2 9 0.000000191 -0.000001119 -0.000000236 3 9 0.000000012 0.000000428 -0.000000018 4 8 -0.000000152 0.000000722 0.000000249 5 7 0.000000254 -0.000000354 0.000000748 6 7 0.000000095 -0.000000052 -0.000000515 7 7 -0.000000483 0.000000112 0.000002065 8 7 -0.000000386 -0.000000060 0.000002217 9 7 -0.000000127 0.000001297 -0.000000052 10 6 0.000000075 0.000000058 0.000000093 11 6 0.000000124 -0.000000163 -0.000000700 12 6 -0.000000030 -0.000000456 0.000000636 13 6 0.000000063 0.000000104 -0.000000048 14 6 0.000000072 0.000000436 -0.000001255 15 6 0.000000106 -0.000000504 -0.000000760 16 6 0.000000023 -0.000000479 -0.000000075 17 6 -0.000000190 0.000000777 0.000000061 18 6 0.000000188 -0.000000429 -0.000000671 19 6 -0.000000002 -0.000000363 -0.000000206 20 6 -0.000000153 0.000000871 0.000000195 21 6 0.000000159 -0.000001298 0.000001850 22 6 0.000000296 -0.000001146 -0.000000940 23 6 -0.000000043 0.000000340 -0.000000120 24 6 0.000000010 -0.000000088 -0.000000563 25 6 0.000000155 -0.000000267 0.000002037 26 6 -0.000000060 -0.000000444 -0.000000684 27 6 -0.000000077 0.000000554 -0.000000151 28 6 0.000000055 -0.000000144 -0.000000284 29 6 -0.000000349 0.000000945 -0.000000266 30 6 -0.000000116 0.000000614 -0.000000273 31 6 0.000000078 0.000001047 -0.000000227 32 1 0.000000148 -0.000000632 -0.000000917 33 1 -0.000000048 -0.000000677 0.000000618 34 1 0.000000121 -0.000001150 0.000000407 35 1 -0.000000029 0.000000891 -0.000001067 36 1 0.000000012 0.000000637 -0.000001265 37 1 0.000000112 0.000000301 -0.000001787 38 1 -0.000000128 0.000000569 0.000000769 39 1 -0.000000186 0.000001200 0.000000297 40 1 0.000000132 -0.000000806 -0.000000275 41 1 -0.000000193 0.000001409 0.000000268 42 1 -0.000000053 -0.000001404 0.000001676 43 1 0.000000274 -0.000001580 -0.000000901 44 1 -0.000000345 0.000000526 0.000002660 45 1 0.000000226 -0.000000962 -0.000000827 46 1 -0.000000039 0.000000878 -0.000000215 47 1 0.000000152 -0.000000334 -0.000000588 48 1 -0.000000163 0.000001527 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000062 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 99 DE= -1.59D-11 DEPred=-2.69D-12 R= 5.92D+00 Trust test= 5.92D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00232 0.00304 0.00352 0.00536 Eigenvalues --- 0.00597 0.00973 0.01298 0.01434 0.01492 Eigenvalues --- 0.01800 0.01924 0.01980 0.02056 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02164 0.02175 Eigenvalues --- 0.02187 0.02196 0.02202 0.02229 0.02240 Eigenvalues --- 0.02247 0.02266 0.02269 0.02294 0.02447 Eigenvalues --- 0.02478 0.02520 0.02615 0.02890 0.03887 Eigenvalues --- 0.04836 0.04918 0.05527 0.05612 0.05685 Eigenvalues --- 0.05696 0.05852 0.06222 0.06546 0.06714 Eigenvalues --- 0.06938 0.08215 0.08361 0.09345 0.12470 Eigenvalues --- 0.14689 0.14942 0.15452 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16014 0.16032 Eigenvalues --- 0.16067 0.16085 0.16212 0.16888 0.17652 Eigenvalues --- 0.17822 0.18772 0.20163 0.22031 0.22263 Eigenvalues --- 0.22734 0.22908 0.23296 0.24013 0.24102 Eigenvalues --- 0.24432 0.24672 0.24881 0.24969 0.25044 Eigenvalues --- 0.25164 0.25823 0.25850 0.26416 0.27166 Eigenvalues --- 0.27460 0.28486 0.29487 0.30412 0.30918 Eigenvalues --- 0.32381 0.33111 0.33661 0.34445 0.34495 Eigenvalues --- 0.34523 0.34566 0.34815 0.34979 0.35216 Eigenvalues --- 0.35398 0.35432 0.35493 0.35514 0.35541 Eigenvalues --- 0.35582 0.35684 0.35708 0.36061 0.36068 Eigenvalues --- 0.36284 0.41377 0.41946 0.42446 0.42862 Eigenvalues --- 0.43325 0.44599 0.44953 0.45626 0.46363 Eigenvalues --- 0.46669 0.47147 0.47520 0.47580 0.47724 Eigenvalues --- 0.48454 0.48932 0.49726 0.50355 0.52548 Eigenvalues --- 0.53168 0.54453 0.55676 0.56745 0.61105 Eigenvalues --- 0.63672 0.67485 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.12493953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44334 0.55666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 -0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 -0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 -0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 -0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 -0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 -0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 -0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 -0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 0.00000 1.94741 A22 1.89324 0.00000 -0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 -0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 0.00000 -0.00000 1.93117 A32 1.92076 0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 -0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 0.00000 2.11117 A50 2.12278 0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06769 0.00000 -0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 -0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 -0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 -0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 -0.00000 -0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 -0.00000 0.00000 -0.00000 2.07242 A66 2.00376 0.00000 -0.00000 0.00000 -0.00000 2.00376 A67 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07290 -0.00000 -0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 0.00000 0.00000 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3.14027 -0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00180 0.00000 -0.00000 0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.164484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730749 2.573135 2 9 0 -3.567917 -1.090235 1.752931 3 9 0 -7.014348 -1.105425 -1.411757 4 8 0 -0.869917 0.259116 -1.274026 5 7 0 -2.106305 2.040716 0.703480 6 7 0 1.543501 -1.027871 0.242234 7 7 0 -1.797456 2.734072 -0.414089 8 7 0 -3.462427 3.760858 0.708593 9 7 0 8.630854 0.988207 -1.660697 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574981 0.260691 12 6 0 -1.417050 0.802582 1.005376 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804279 -2.529807 -0.933115 15 6 0 0.472515 -1.397060 0.874957 16 6 0 -3.968321 -0.881655 0.476790 17 6 0 -3.517374 -0.273632 -1.770357 18 6 0 2.644711 -0.978639 1.067317 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851175 -0.484631 -2.105997 21 6 0 -3.101086 2.664944 1.355265 22 6 0 2.396621 -1.327558 2.372469 23 6 0 -5.725535 -0.896828 -1.112146 24 6 0 3.938125 -0.566814 0.502324 25 6 0 -2.640836 3.753588 -0.366390 26 6 0 5.121912 -0.608993 1.254150 27 6 0 3.997749 -0.117087 -0.824966 28 6 0 6.328518 -0.209942 0.703450 29 6 0 5.199914 0.283649 -1.386348 30 6 0 6.375431 0.240845 -0.624069 31 6 0 7.618762 0.652836 -1.196238 32 1 0 -1.537151 -2.017065 1.025089 33 1 0 -0.355838 1.022707 1.147675 34 1 0 -1.831619 0.413286 1.935267 35 1 0 -0.144042 -2.117018 -1.697065 36 1 0 -1.793261 -2.690972 -1.369761 37 1 0 -0.407323 -3.496455 -0.612086 38 1 0 -1.048424 1.217790 -1.335573 39 1 0 -2.809546 0.040316 -2.529202 40 1 0 -5.992641 -1.428038 0.966597 41 1 0 -5.212718 -0.335076 -3.117052 42 1 0 -3.517941 2.295160 2.281810 43 1 0 3.079460 -1.364563 3.209119 44 1 0 -2.653851 4.514881 -1.134209 45 1 0 5.107761 -0.963821 2.279562 46 1 0 3.082834 -0.086486 -1.406074 47 1 0 7.238773 -0.247439 1.292406 48 1 0 5.236072 0.631699 -2.413291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083344 3.611165 6.201719 2.934840 0.000000 6 N 2.562673 5.330355 8.716563 3.127294 4.790622 7 N 5.942566 4.738758 6.553857 2.779429 1.350959 8 N 7.164026 4.963353 6.386919 4.786866 2.190430 9 N 9.355745 12.836775 15.786627 9.536547 11.044622 10 C 3.867715 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915048 4.113989 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612381 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400743 5.641014 19 C 6.530437 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965351 3.804923 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865759 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627494 11.131508 5.191806 6.585956 25 C 7.083208 5.367832 6.620454 4.021355 2.089085 26 C 4.708440 8.717426 12.435526 6.561045 7.718246 27 C 4.974110 8.051824 11.071920 4.902791 6.652198 28 C 6.082935 9.990783 13.539130 7.479832 8.729931 29 C 6.292520 9.413687 12.293021 6.070920 7.799711 30 C 6.769716 10.309805 13.480322 7.274466 8.771646 31 C 8.195135 11.699474 14.739940 8.498161 10.005602 32 H 2.771163 2.347931 6.063744 3.303351 4.110104 33 H 3.289648 3.892083 7.444151 2.590750 2.073110 34 H 3.410938 2.304030 6.353718 3.353833 2.059437 35 H 4.378513 4.967865 6.950239 2.520291 5.186506 36 H 4.785721 3.932298 5.456690 3.092693 5.175442 37 H 3.819361 4.623046 7.071723 3.841415 5.939488 38 H 5.213686 4.605831 6.402763 0.977092 2.440093 39 H 6.464824 4.493321 4.499085 2.320668 3.866055 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869571 3.426822 6.118110 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690763 44 H 8.018331 6.370904 7.118905 4.616656 3.130240 45 H 4.440945 8.692566 12.672466 7.060892 7.972077 46 H 4.900067 7.430970 10.148465 3.970027 5.991858 47 H 6.784565 10.849283 14.532725 8.520213 9.639137 48 H 7.115454 9.891040 12.413438 6.222527 8.100005 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646676 12.631254 0.000000 10 C 3.225519 2.977055 4.497123 10.368720 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428181 4.405819 11.816217 1.535060 14 C 3.024785 5.381841 7.023776 10.095917 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556954 16 C 5.518747 4.310429 4.675744 12.915279 2.578405 17 C 5.498350 3.720734 4.735538 12.214078 2.547520 18 C 1.376899 5.975921 7.738776 6.866182 4.436943 19 C 6.849912 5.235665 5.228209 14.214390 3.868260 20 C 6.833826 4.748453 5.279651 13.569549 3.843523 21 C 6.037211 2.198828 1.322792 12.228895 3.601931 22 C 2.314201 6.469313 7.936555 7.777844 4.815226 23 C 7.395296 5.394490 5.489152 14.490002 4.333708 24 C 2.452437 6.680759 8.575516 5.396151 5.542291 25 C 6.382903 1.324001 1.353016 11.677909 4.126074 26 C 3.742254 7.863635 9.648011 4.833224 6.833444 27 C 2.826973 6.471655 8.546607 4.835885 5.595191 28 C 4.876281 8.714789 10.565505 3.510770 7.929393 29 C 4.212093 7.477502 9.566395 3.513263 6.886453 30 C 5.070274 8.547301 10.533278 2.592311 7.958394 31 C 6.465507 9.675146 11.665374 1.162981 9.275065 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938058 2.728761 4.164272 9.415348 2.158745 34 H 4.041624 3.302527 3.920523 11.078124 2.193748 35 H 2.791939 5.283264 7.165773 9.308198 2.826725 36 H 4.061824 5.508578 6.980815 11.058173 2.766534 37 H 3.260289 6.386794 7.984138 10.143985 3.501833 38 H 3.774989 1.925952 4.058722 9.687457 1.934130 39 H 5.269810 3.571323 4.975139 11.512408 2.705360 40 H 7.581442 6.068692 5.778684 15.052824 4.731482 41 H 7.577022 5.328198 5.871606 13.982722 4.713250 42 H 6.389100 3.228093 2.150899 12.839186 4.010023 43 H 3.357817 7.328761 8.678644 7.750394 5.835050 44 H 7.087628 2.103157 2.149015 11.834660 4.960986 45 H 4.105942 8.283247 9.911542 5.634558 7.129682 46 H 2.443905 5.723356 7.881263 5.656883 4.807891 47 H 5.843634 9.667211 11.442158 3.490778 8.910938 48 H 4.841598 7.608370 9.757135 3.495432 7.210173 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622751 6.123516 5.431501 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550334 7.042414 5.329562 3.583102 25 C 5.643704 3.476756 4.235515 6.570782 6.145167 26 C 6.169789 6.694211 8.339656 6.602530 4.730933 27 C 5.215048 5.789299 7.050698 5.375164 4.117686 28 C 7.360034 7.817300 9.441140 7.677037 5.977577 29 C 6.577040 7.055058 8.319619 6.646149 5.503325 30 C 7.541239 7.980814 9.438548 7.701965 6.306682 31 C 8.915675 9.301367 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764701 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465880 41 H 5.624070 5.718022 3.427586 5.387092 7.027505 42 H 5.095844 2.875903 3.927147 6.401563 5.615644 43 H 4.949361 5.456335 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286219 6.982977 45 H 6.358113 6.878727 8.610585 6.908388 4.862727 46 H 4.558420 5.182131 6.200693 4.615534 3.706005 47 H 8.301082 8.724001 10.427179 8.651753 6.875910 48 H 7.039286 7.482012 8.566470 6.976524 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755287 4.310225 6.809758 4.518638 4.996296 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894757 4.354072 7.237852 5.569225 5.086682 26 C 9.127484 9.159551 2.511587 10.493202 10.524663 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321214 10.152111 3.780704 11.679791 11.530567 29 C 9.427924 8.743520 3.760706 10.714190 10.106065 30 C 10.462557 9.972274 4.273898 11.786861 11.347208 31 C 11.807378 11.189347 5.703208 13.117346 12.554713 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128592 4.767423 4.172084 5.124040 35 H 4.569122 3.844842 4.088381 5.589677 4.998902 36 H 3.378500 2.996093 5.344814 4.159299 3.841982 37 H 4.550114 4.626078 4.298221 5.510570 5.572313 38 H 4.027173 2.917034 4.923152 5.084977 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681452 4.797786 7.083152 4.371911 5.362611 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783230 4.907159 7.943566 6.353987 5.546866 45 H 9.253756 9.553594 2.745245 10.621336 10.892344 46 H 7.341407 6.612901 2.665625 8.600298 7.974767 47 H 11.254617 11.183733 4.657330 12.621729 12.560742 48 H 9.765431 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792449 2.540160 9.803150 0.000000 25 C 2.088318 7.661290 5.630089 7.918540 0.000000 26 C 8.851361 3.032192 11.106274 1.402987 9.050885 27 C 7.930105 3.775240 9.758725 1.402678 7.698262 28 C 9.879639 4.415258 12.209357 2.425239 9.864250 29 C 9.060552 4.958139 10.992459 2.425382 8.634706 30 C 9.979900 5.222074 12.164124 2.803843 9.679816 31 C 11.201513 6.627850 13.434240 4.233172 10.750008 32 H 4.947335 4.214904 4.833763 5.688160 6.037779 33 H 3.205686 3.820981 6.133926 4.623978 3.869279 34 H 2.649134 4.593440 5.115243 6.025269 4.136432 35 H 6.397499 4.862029 5.743175 4.889227 6.516801 36 H 6.149961 5.780856 4.329907 6.392617 6.577043 37 H 7.006403 4.633982 5.940665 5.357951 7.590262 38 H 3.680800 5.665395 5.137791 5.606099 3.147279 39 H 4.697101 7.280221 3.374801 7.422252 4.300536 40 H 5.026396 8.506837 2.162106 9.978846 6.313533 41 H 5.784526 9.435141 2.144341 9.843349 5.558588 42 H 1.081201 6.936450 5.155696 8.182322 3.147903 43 H 7.607420 1.080565 9.819371 2.949652 8.467675 44 H 3.133651 8.481636 6.222727 8.482689 1.081334 45 H 9.022606 2.737009 11.352025 2.164310 9.449643 46 H 7.310008 4.035906 8.850447 2.145745 6.970474 47 H 10.742374 5.077364 13.201396 3.408886 10.787330 48 H 9.372529 5.899548 11.143886 3.409092 8.716746 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720533 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716601 4.913671 6.811562 6.150924 7.004311 34 H 7.061202 6.471608 8.276087 7.777685 8.598582 35 H 6.222065 4.681315 7.161944 5.866653 7.015296 36 H 7.683695 6.360620 8.741682 7.599549 8.710864 37 H 6.510969 5.556087 7.609425 6.806599 7.744244 38 H 6.936631 5.244662 7.785583 6.317984 7.521588 39 H 8.811548 7.019149 9.696229 8.094243 9.382619 40 H 11.148400 10.234069 12.384020 11.564580 12.581121 41 H 11.224394 9.493886 12.157796 10.573602 11.867259 42 H 9.172636 8.482723 10.281999 9.669672 10.513951 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613576 8.111384 10.314257 8.924602 10.002778 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263547 0.000000 34 H 9.958585 2.611847 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711165 4.534435 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585392 3.458181 3.474123 39 H 10.530982 4.299394 4.528266 4.585513 3.528661 40 H 13.938371 4.494637 6.149185 4.652193 6.463428 41 H 13.012009 5.787591 6.604601 6.125178 5.557261 42 H 11.782199 4.908988 3.592255 2.550534 6.832420 43 H 6.639453 5.148674 4.663677 5.376071 5.918428 44 H 10.974781 6.969642 4.762682 5.188529 7.113230 45 H 4.582564 6.843820 5.922700 7.083075 6.687665 46 H 4.600573 5.566144 4.424523 5.963738 3.823672 47 H 2.673619 8.956555 7.701450 9.117118 8.181578 48 H 2.675608 8.044561 6.640996 8.301199 6.083917 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136411 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061821 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502344 4.298725 42 H 6.416386 7.182854 4.510510 5.360223 4.660056 43 H 6.816811 5.595018 6.660495 8.341606 9.345370 44 H 7.260883 8.336727 3.672704 4.689561 7.132965 45 H 7.995293 6.722501 7.465068 9.317523 11.187416 46 H 5.528198 4.943633 4.332828 5.999802 9.475947 47 H 9.728085 8.523261 8.816507 10.754357 13.287975 48 H 7.844783 7.220381 6.403114 8.068155 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601261 0.000000 44 H 5.831085 4.164493 9.289952 0.000000 45 H 11.663235 9.220829 2.266864 10.095179 0.000000 46 H 8.473807 7.927355 4.788894 7.359079 4.295808 47 H 13.209490 11.097325 4.713983 11.244206 2.455380 48 H 10.516992 10.071932 6.344094 8.886284 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706124870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2798 2549. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000266 -0.000001346 -0.000000951 2 9 0.000000175 -0.000001111 -0.000000276 3 9 -0.000000035 0.000000415 -0.000000043 4 8 -0.000000098 0.000000601 0.000000255 5 7 -0.000000017 -0.000000480 0.000001271 6 7 0.000000027 -0.000000079 -0.000000635 7 7 -0.000000144 0.000000148 0.000001623 8 7 -0.000000096 -0.000000600 0.000002264 9 7 -0.000000142 0.000001281 -0.000000045 10 6 0.000000017 -0.000000015 0.000000027 11 6 0.000000112 -0.000000202 -0.000000730 12 6 0.000000027 -0.000000640 0.000000564 13 6 -0.000000002 0.000000114 0.000000020 14 6 0.000000040 0.000000446 -0.000001245 15 6 0.000000097 -0.000000440 -0.000000695 16 6 0.000000044 -0.000000451 -0.000000121 17 6 -0.000000134 0.000000779 0.000000128 18 6 0.000000118 -0.000000468 -0.000000628 19 6 0.000000060 -0.000000359 -0.000000181 20 6 -0.000000143 0.000000882 0.000000145 21 6 -0.000000100 -0.000000823 0.000001702 22 6 0.000000210 -0.000001158 -0.000000790 23 6 -0.000000041 0.000000318 -0.000000018 24 6 0.000000069 -0.000000089 -0.000000542 25 6 -0.000000249 0.000000087 0.000002292 26 6 0.000000215 -0.000000422 -0.000000640 27 6 -0.000000001 0.000000660 -0.000000367 28 6 0.000000073 -0.000000034 -0.000000702 29 6 0.000000066 0.000000983 -0.000000067 30 6 0.000000032 0.000000648 -0.000000314 31 6 -0.000000440 0.000000885 0.000000008 32 1 0.000000171 -0.000000625 -0.000000919 33 1 0.000000054 -0.000000629 0.000000625 34 1 0.000000103 -0.000001129 0.000000401 35 1 -0.000000024 0.000000893 -0.000001071 36 1 0.000000024 0.000000637 -0.000001260 37 1 0.000000115 0.000000300 -0.000001788 38 1 -0.000000169 0.000000677 0.000000785 39 1 -0.000000173 0.000001214 0.000000268 40 1 0.000000141 -0.000000804 -0.000000288 41 1 -0.000000203 0.000001412 0.000000236 42 1 0.000000063 -0.000001380 0.000001502 43 1 0.000000292 -0.000001578 -0.000000891 44 1 -0.000000294 0.000000457 0.000002662 45 1 0.000000197 -0.000001003 -0.000000810 46 1 -0.000000122 0.000000893 -0.000000218 47 1 0.000000048 -0.000000378 -0.000000602 48 1 -0.000000228 0.000001512 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000722 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 0.000000034 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 19 100 DE= 3.91D-11 DEPred=-3.16D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00249 0.00287 0.00358 0.00529 Eigenvalues --- 0.00566 0.00971 0.01308 0.01431 0.01489 Eigenvalues --- 0.01798 0.01921 0.01977 0.02053 0.02063 Eigenvalues --- 0.02126 0.02132 0.02152 0.02163 0.02175 Eigenvalues --- 0.02185 0.02196 0.02202 0.02226 0.02237 Eigenvalues --- 0.02247 0.02265 0.02269 0.02293 0.02431 Eigenvalues --- 0.02482 0.02520 0.02621 0.02888 0.03888 Eigenvalues --- 0.04862 0.04911 0.05525 0.05609 0.05687 Eigenvalues --- 0.05696 0.05861 0.06204 0.06538 0.06711 Eigenvalues --- 0.06939 0.08209 0.08354 0.09341 0.12393 Eigenvalues --- 0.14553 0.14864 0.15508 0.15977 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16009 0.16027 Eigenvalues --- 0.16058 0.16083 0.16205 0.16878 0.17671 Eigenvalues --- 0.17827 0.18769 0.20395 0.22029 0.22299 Eigenvalues --- 0.22752 0.22953 0.23293 0.23985 0.24114 Eigenvalues --- 0.24380 0.24673 0.24882 0.24970 0.25046 Eigenvalues --- 0.25174 0.25828 0.25848 0.26387 0.27196 Eigenvalues --- 0.27473 0.28499 0.29499 0.30475 0.30878 Eigenvalues --- 0.32413 0.33111 0.33684 0.34445 0.34499 Eigenvalues --- 0.34522 0.34568 0.34822 0.34996 0.35201 Eigenvalues --- 0.35398 0.35433 0.35495 0.35522 0.35542 Eigenvalues --- 0.35591 0.35687 0.35704 0.36021 0.36071 Eigenvalues --- 0.36260 0.41272 0.41913 0.42445 0.42858 Eigenvalues --- 0.43228 0.44669 0.44906 0.45660 0.46307 Eigenvalues --- 0.46689 0.47215 0.47544 0.47574 0.47728 Eigenvalues --- 0.48440 0.48914 0.49721 0.50342 0.52908 Eigenvalues --- 0.53204 0.54493 0.55571 0.56736 0.61078 Eigenvalues --- 0.63747 0.67356 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.12023645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11911952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 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1.13463 -0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 -0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11832 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 0.00000 0.00000 -0.00000 -0.00000 1.93800 D64 -1.23222 -0.00000 0.00000 -0.00001 -0.00001 -1.23222 D65 -2.16752 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D102 0.01370 -0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 0.00000 0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.035768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730725 2.573146 2 9 0 -3.567920 -1.090232 1.752931 3 9 0 -7.014341 -1.105441 -1.411768 4 8 0 -0.869915 0.259121 -1.274019 5 7 0 -2.106315 2.040720 0.703479 6 7 0 1.543503 -1.027867 0.242239 7 7 0 -1.797462 2.734077 -0.414088 8 7 0 -3.462449 3.760853 0.708580 9 7 0 8.630859 0.988188 -1.660707 10 6 0 -1.555183 -0.221013 -0.146499 11 6 0 -0.890257 -1.574974 0.260700 12 6 0 -1.417056 0.802589 1.005379 13 6 0 -3.035681 -0.462142 -0.472676 14 6 0 -0.804275 -2.529804 -0.933103 15 6 0 0.472517 -1.397048 0.874966 16 6 0 -3.968321 -0.881656 0.476788 17 6 0 -3.517369 -0.273636 -1.770358 18 6 0 2.644714 -0.978632 1.067321 19 6 0 -5.305811 -1.104440 0.193771 20 6 0 -4.851168 -0.484640 -2.106002 21 6 0 -3.101105 2.664942 1.355256 22 6 0 2.396624 -1.327539 2.372476 23 6 0 -5.725530 -0.896839 -1.112153 24 6 0 3.938129 -0.566813 0.502324 25 6 0 -2.640849 3.753588 -0.366396 26 6 0 5.121924 -0.609035 1.254135 27 6 0 3.997745 -0.117051 -0.824954 28 6 0 6.328530 -0.209989 0.703432 29 6 0 5.199911 0.283681 -1.386339 30 6 0 6.375435 0.240835 -0.624074 31 6 0 7.618766 0.652821 -1.196246 32 1 0 -1.537148 -2.017057 1.025100 33 1 0 -0.355846 1.022718 1.147681 34 1 0 -1.831626 0.413294 1.935270 35 1 0 -0.144040 -2.117015 -1.697055 36 1 0 -1.793257 -2.690973 -1.369747 37 1 0 -0.407316 -3.496449 -0.612071 38 1 0 -1.048424 1.217794 -1.335568 39 1 0 -2.809539 0.040313 -2.529202 40 1 0 -5.992640 -1.428045 0.966590 41 1 0 -5.212708 -0.335088 -3.117059 42 1 0 -3.517965 2.295155 2.281798 43 1 0 3.079463 -1.364535 3.209126 44 1 0 -2.653864 4.514880 -1.134216 45 1 0 5.107778 -0.963896 2.279536 46 1 0 3.082824 -0.086419 -1.406052 47 1 0 7.238791 -0.247520 1.292377 48 1 0 5.236062 0.631759 -2.413273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743748 4.679035 0.000000 4 O 4.622009 4.273455 6.295631 0.000000 5 N 5.083341 3.611164 6.201719 2.934839 0.000000 6 N 2.562674 5.330359 8.716562 3.127293 4.790631 7 N 5.942560 4.738759 6.553860 2.779430 1.350959 8 N 7.164024 4.963347 6.386910 4.786864 2.190430 9 N 9.355743 12.836782 15.786624 9.536549 11.044641 10 C 3.867713 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103483 6.365690 2.391585 3.840325 12 C 3.680104 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915050 4.113986 6.389276 2.810451 5.026271 15 C 1.751724 4.146094 7.833723 3.027071 4.300934 16 C 5.226470 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612381 2.745759 3.669766 18 C 2.539318 6.251347 9.972928 4.400741 5.641023 19 C 6.530441 2.334833 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804917 6.098001 4.204673 1.343159 22 C 1.713465 6.001328 10.145742 5.146328 5.865763 23 C 7.491589 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627501 11.131508 5.191806 6.585969 25 C 7.083203 5.367830 6.620452 4.021354 2.089085 26 C 4.708440 8.717439 12.435529 6.561051 7.718281 27 C 4.974109 8.051824 11.071915 4.902783 6.652190 28 C 6.082935 9.990796 13.539132 7.479838 8.729965 29 C 6.292519 9.413687 12.293016 6.070914 7.799709 30 C 6.769715 10.309812 13.480320 7.274467 8.771663 31 C 8.195133 11.699480 14.739937 8.498162 10.005620 32 H 2.771165 2.347930 6.063745 3.303352 4.110103 33 H 3.289643 3.892083 7.444152 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059437 35 H 4.378515 4.967861 6.950230 2.520293 5.186506 36 H 4.785723 3.932292 5.456683 3.092698 5.175442 37 H 3.819365 4.623044 7.071719 3.841417 5.939488 38 H 5.213680 4.605831 6.402764 0.977092 2.440093 39 H 6.464823 4.493321 4.499085 2.320668 3.866055 40 H 6.931590 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869571 3.426812 6.118098 4.878673 2.132741 43 H 2.448619 6.810540 11.104263 6.191320 6.690764 44 H 8.018326 6.370903 7.118905 4.616655 3.130240 45 H 4.440945 8.692584 12.672471 7.060902 7.972127 46 H 4.900066 7.430963 10.148456 3.970009 5.991828 47 H 6.784565 10.849299 14.532728 8.520222 9.639183 48 H 7.115453 9.891037 12.413430 6.222517 8.099989 6 7 8 9 10 6 N 0.000000 7 N 5.073956 0.000000 8 N 6.943261 2.255401 0.000000 9 N 7.610275 10.646692 12.631282 0.000000 10 C 3.225521 2.977056 4.497120 10.368724 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563406 2.426982 3.608746 10.397262 1.547147 13 C 4.669055 3.428183 4.405813 11.816219 1.535060 14 C 3.024782 5.381843 7.023772 10.095911 2.552081 15 C 1.297555 4.886784 6.489652 8.870035 2.556954 16 C 5.518749 4.310430 4.675737 12.915282 2.578405 17 C 5.498348 3.720737 4.735530 12.214076 2.547520 18 C 1.376899 5.975927 7.738789 6.866181 4.436945 19 C 6.849913 5.235668 5.228201 14.214392 3.868260 20 C 6.833824 4.748456 5.279642 13.569545 3.843523 21 C 6.037221 2.198828 1.322792 12.228921 3.601928 22 C 2.314201 6.469313 7.936562 7.777843 4.815227 23 C 7.395295 5.394494 5.489143 14.490001 4.333708 24 C 2.452437 6.680770 8.575535 5.396151 5.542294 25 C 6.382911 1.324001 1.353016 11.677931 4.126073 26 C 3.742252 7.863667 9.648058 4.833224 6.833454 27 C 2.826975 6.471643 8.546600 4.835884 5.595187 28 C 4.876279 8.714821 10.565551 3.510769 7.929403 29 C 4.212094 7.477495 9.566394 3.513262 6.886451 30 C 5.070274 8.547315 10.533303 2.592311 7.958397 31 C 6.465507 9.675162 11.665400 1.162981 9.275069 32 H 3.328931 4.971146 6.098459 10.937706 2.144468 33 H 2.938069 2.728759 4.164274 9.415365 2.158745 34 H 4.041633 3.302527 3.920523 11.078138 2.193748 35 H 2.791936 5.283266 7.165769 9.308193 2.826724 36 H 4.061821 5.508582 6.980810 11.058168 2.766535 37 H 3.260282 6.386796 7.984134 10.143974 3.501833 38 H 3.774991 1.925953 4.058720 9.687463 1.934130 39 H 5.269807 3.571326 4.975132 11.512404 2.705360 40 H 7.581443 6.068695 5.778676 15.052827 4.731482 41 H 7.577018 5.328201 5.871597 13.982716 4.713250 42 H 6.389111 3.228093 2.150899 12.839215 4.010018 43 H 3.357817 7.328758 8.678649 7.750392 5.835050 44 H 7.087635 2.103157 2.149015 11.834682 4.960985 45 H 4.105938 8.283293 9.911607 5.634558 7.129696 46 H 2.443910 5.723318 7.881229 5.656883 4.807878 47 H 5.843632 9.667254 11.442221 3.490778 8.910951 48 H 4.841600 7.608347 9.757115 3.495431 7.210166 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836062 4.488342 17 C 3.566566 3.643389 1.396974 3.626592 4.917213 18 C 3.674545 4.435602 5.908066 4.278242 2.220476 19 C 4.441058 4.406572 2.451568 4.854413 5.825694 20 C 4.741194 4.809446 2.442182 4.683560 6.169301 21 C 4.905384 2.535113 3.622744 6.123512 5.431503 22 C 3.914640 4.577177 6.193039 4.755843 2.439171 23 C 5.071928 5.092636 2.798781 5.188196 6.527989 24 C 4.938429 5.550346 7.042415 5.329557 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145167 26 C 6.169787 6.694238 8.339663 6.602514 4.730932 27 C 5.215050 5.789294 7.050693 5.375171 4.117688 28 C 7.360032 7.817326 9.441147 7.677023 5.977576 29 C 6.577042 7.055057 8.319616 6.646154 5.503326 30 C 7.541238 7.980828 9.438550 7.701960 6.306681 31 C 8.915674 9.301380 10.737037 9.008106 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141396 2.572125 34 H 2.764701 1.090007 2.830961 4.236135 3.116194 35 H 2.164129 4.177057 3.549549 1.090838 2.741128 36 H 2.172377 4.241194 2.704818 1.093033 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777046 3.746615 39 H 3.751846 3.874704 2.129061 3.629617 4.942292 40 H 5.153075 5.090501 3.427544 5.633989 6.465881 41 H 5.624069 5.718022 3.427586 5.387088 7.027503 42 H 5.095840 2.875903 3.927138 6.401557 5.615647 43 H 4.949361 5.456337 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358108 6.878765 8.610595 6.908363 4.862724 46 H 4.558424 5.182109 6.200682 4.615555 3.706007 47 H 8.301079 8.724035 10.427188 8.651734 6.875908 48 H 7.039289 7.482002 8.566463 6.976536 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820609 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755280 4.310218 6.809771 4.518630 4.996288 22 C 6.656197 7.297197 1.373577 8.007748 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912757 7.799710 1.470285 9.264700 9.168525 25 C 4.894755 4.354070 7.237861 5.569223 5.086680 26 C 9.127493 9.159554 2.511587 10.493209 10.524664 27 C 8.107858 7.575964 2.480669 9.411104 8.948713 28 C 10.321222 10.152113 3.780704 11.679797 11.530568 29 C 9.427922 8.743513 3.760705 10.714187 10.106058 30 C 10.462561 9.972273 4.273897 11.786863 11.347205 31 C 11.807381 11.189344 5.703207 13.117348 12.554710 32 H 2.738682 3.843875 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607661 5.471462 5.750348 34 H 2.893014 4.128593 4.767433 4.172085 5.124041 35 H 4.569117 3.844836 4.088379 5.589670 4.998894 36 H 3.378494 2.996092 5.344811 4.159292 3.841978 37 H 4.550112 4.626077 4.298215 5.510566 5.572311 38 H 4.027173 2.917035 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612269 3.867352 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681441 4.797776 7.083167 4.371898 5.362600 43 H 7.574305 8.336876 2.219292 8.914753 9.587477 44 H 5.783229 4.907158 7.943574 6.353986 5.546866 45 H 9.253768 9.553599 2.745244 10.621346 10.892347 46 H 7.341398 6.612889 2.665625 8.600290 7.974756 47 H 11.254629 11.183738 4.657329 12.621738 12.560745 48 H 9.765426 8.823584 4.628496 10.997370 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870201 0.000000 23 C 5.065767 8.848589 0.000000 24 C 7.792468 2.540159 9.803150 0.000000 25 C 2.088318 7.661292 5.630087 7.918554 0.000000 26 C 8.851405 3.032193 11.106278 1.402987 9.050925 27 C 7.930100 3.775239 9.758720 1.402678 7.698250 28 C 9.879682 4.415258 12.209360 2.425239 9.864291 29 C 9.060553 4.958138 10.992454 2.425382 8.634700 30 C 9.979923 5.222073 12.164123 2.803842 9.679836 31 C 11.201538 6.627848 13.434238 4.233171 10.750029 32 H 4.947331 4.214905 4.833764 5.688160 6.037777 33 H 3.205689 3.820984 6.133927 4.623993 3.869279 34 H 2.649134 4.593446 5.115244 6.025282 4.136432 35 H 6.397496 4.862029 5.743167 4.889223 6.516800 36 H 6.149955 5.780856 4.329901 6.392613 6.577043 37 H 7.006399 4.633980 5.940661 5.357941 7.590261 38 H 3.680798 5.665392 5.137792 5.606102 3.147278 39 H 4.697095 7.280219 3.374801 7.422249 4.300534 40 H 5.026389 8.506842 2.162106 9.978850 6.313531 41 H 5.784518 9.435140 2.144341 9.843345 5.558586 42 H 1.081201 6.936462 5.155684 8.182343 3.147903 43 H 7.607427 1.080565 9.819373 2.949652 8.467675 44 H 3.133651 8.481637 6.222726 8.482702 1.081334 45 H 9.022667 2.737011 11.352031 2.164309 9.449700 46 H 7.309979 4.035904 8.850438 2.145746 6.970435 47 H 10.742432 5.077365 13.201401 3.408886 10.787385 48 H 9.372514 5.899546 11.143878 3.409092 8.716723 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137407 8.076995 7.516408 8.392070 33 H 5.716635 4.913666 6.811593 6.150923 7.004328 34 H 7.061230 6.471605 8.276113 7.777686 8.598596 35 H 6.222050 4.681324 7.161930 5.866660 7.015291 36 H 7.683681 6.360627 8.741669 7.599555 8.710859 37 H 6.510943 5.556097 7.609401 6.806604 7.744234 38 H 6.936646 5.244651 7.785598 6.317977 7.521593 39 H 8.811549 7.019141 9.696230 8.094235 9.382616 40 H 11.148408 10.234067 12.384028 11.564578 12.581124 41 H 11.224393 9.493878 12.157794 10.573594 11.867254 42 H 9.172682 8.482721 10.282045 9.669675 10.513977 43 H 2.926502 4.321257 4.262384 5.322707 5.304156 44 H 9.613615 8.111371 10.314297 8.924594 10.002797 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320172 3.263546 0.000000 34 H 9.958599 2.611845 1.780343 0.000000 35 H 8.257359 3.059554 4.242087 4.737531 0.000000 36 H 9.989858 2.501009 4.711167 4.534434 1.776647 37 H 9.054043 2.479003 4.849974 4.878904 1.774639 38 H 8.686702 4.034336 2.585391 3.458180 3.474124 39 H 10.530978 4.299396 4.528266 4.585514 3.528657 40 H 13.938374 4.494637 6.149186 4.652194 6.463421 41 H 13.012003 5.787593 6.604601 6.125179 5.557253 42 H 11.782226 4.908981 3.592258 2.550534 6.832415 43 H 6.639451 5.148675 4.663677 5.376075 5.918430 44 H 10.974802 6.969641 4.762682 5.188528 7.113230 45 H 4.582564 6.843815 5.922745 7.083114 6.687642 46 H 4.600573 5.566148 4.424498 5.963721 3.823696 47 H 2.673619 8.956551 7.701490 9.117152 8.181559 48 H 2.675608 8.044564 6.640985 8.301191 6.083932 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979247 4.812334 0.000000 39 H 3.136413 4.685590 2.431614 0.000000 40 H 4.968730 6.161681 6.061821 4.950633 0.000000 41 H 4.505100 6.273831 4.788153 2.502343 4.298725 42 H 6.416376 7.182848 4.510508 5.360214 4.660044 43 H 6.816812 5.595018 6.660490 8.341603 9.345376 44 H 7.260884 8.336727 3.672704 4.689560 7.132964 45 H 7.995271 6.722461 7.465090 9.317526 11.187428 46 H 5.528217 4.943661 4.332799 5.999789 9.475940 47 H 9.728066 8.523228 8.816528 10.754359 13.287985 48 H 7.844796 7.220398 6.403097 8.068144 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240031 0.000000 43 H 10.480480 7.601272 0.000000 44 H 5.831084 4.164493 9.289950 0.000000 45 H 11.663235 9.220893 2.266872 10.095235 0.000000 46 H 8.473796 7.927329 4.788889 7.359037 4.295808 47 H 13.209489 11.097385 4.713986 11.244262 2.455381 48 H 10.516982 10.071920 6.344090 8.886256 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705224442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1623 968. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000222 -0.000001366 -0.000000987 2 9 0.000000123 -0.000001092 -0.000000359 3 9 -0.000000179 0.000000397 -0.000000067 4 8 -0.000000039 0.000000553 0.000000204 5 7 -0.000000382 -0.000000532 0.000001712 6 7 0.000000110 -0.000000003 -0.000000642 7 7 0.000000058 0.000000117 0.000001405 8 7 0.000000055 -0.000000822 0.000002434 9 7 -0.000000241 0.000001266 -0.000000002 10 6 -0.000000091 -0.000000118 0.000000105 11 6 -0.000000027 -0.000000093 -0.000000736 12 6 0.000000084 -0.000000690 0.000000551 13 6 -0.000000169 0.000000111 -0.000000137 14 6 0.000000067 0.000000409 -0.000001291 15 6 0.000000234 -0.000000507 -0.000000626 16 6 0.000000110 -0.000000446 -0.000000104 17 6 0.000000023 0.000000760 0.000000345 18 6 -0.000000075 -0.000000503 -0.000000753 19 6 0.000000177 -0.000000356 -0.000000045 20 6 -0.000000157 0.000000898 0.000000093 21 6 0.000000008 -0.000000787 0.000001585 22 6 0.000000248 -0.000001189 -0.000000716 23 6 0.000000047 0.000000345 -0.000000045 24 6 0.000000129 -0.000000095 -0.000000475 25 6 -0.000000480 0.000000318 0.000002259 26 6 0.000000242 -0.000000423 -0.000000593 27 6 -0.000000097 0.000000648 -0.000000450 28 6 -0.000000030 -0.000000112 -0.000000452 29 6 -0.000000052 0.000000959 -0.000000147 30 6 -0.000000042 0.000000649 -0.000000323 31 6 -0.000000041 0.000001000 -0.000000173 32 1 0.000000211 -0.000000610 -0.000000924 33 1 0.000000069 -0.000000605 0.000000640 34 1 0.000000114 -0.000001123 0.000000369 35 1 -0.000000026 0.000000894 -0.000001062 36 1 0.000000049 0.000000653 -0.000001241 37 1 0.000000107 0.000000308 -0.000001782 38 1 -0.000000163 0.000000721 0.000000767 39 1 -0.000000185 0.000001206 0.000000264 40 1 0.000000113 -0.000000810 -0.000000292 41 1 -0.000000232 0.000001416 0.000000204 42 1 0.000000120 -0.000001324 0.000001377 43 1 0.000000306 -0.000001565 -0.000000886 44 1 -0.000000263 0.000000469 0.000002614 45 1 0.000000185 -0.000000965 -0.000000821 46 1 -0.000000106 0.000000873 -0.000000213 47 1 0.000000099 -0.000000351 -0.000000576 48 1 -0.000000229 0.000001520 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002614 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 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 19 101 DE= 4.09D-12 DEPred=-5.04D-12 R=-8.13D-01 Trust test=-8.13D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 Eigenvalues --- 0.00108 0.00235 0.00294 0.00351 0.00525 Eigenvalues --- 0.00580 0.00974 0.01290 0.01439 0.01489 Eigenvalues --- 0.01800 0.01928 0.01979 0.02056 0.02063 Eigenvalues --- 0.02126 0.02131 0.02153 0.02164 0.02175 Eigenvalues --- 0.02187 0.02196 0.02202 0.02228 0.02239 Eigenvalues --- 0.02247 0.02265 0.02269 0.02295 0.02435 Eigenvalues --- 0.02478 0.02519 0.02618 0.02891 0.03894 Eigenvalues --- 0.04861 0.04926 0.05523 0.05609 0.05684 Eigenvalues --- 0.05694 0.05858 0.06208 0.06543 0.06716 Eigenvalues --- 0.06924 0.08247 0.08359 0.09353 0.12401 Eigenvalues --- 0.14612 0.14798 0.15498 0.15982 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16013 0.16024 Eigenvalues --- 0.16062 0.16084 0.16212 0.16890 0.17671 Eigenvalues --- 0.17824 0.18764 0.20267 0.22027 0.22261 Eigenvalues --- 0.22732 0.22964 0.23301 0.24017 0.24093 Eigenvalues --- 0.24430 0.24679 0.24878 0.24967 0.25037 Eigenvalues --- 0.25163 0.25825 0.25851 0.26426 0.27160 Eigenvalues --- 0.27461 0.28495 0.29487 0.30447 0.30871 Eigenvalues --- 0.32417 0.33103 0.33644 0.34445 0.34498 Eigenvalues --- 0.34537 0.34571 0.34817 0.35010 0.35223 Eigenvalues --- 0.35397 0.35434 0.35488 0.35515 0.35539 Eigenvalues --- 0.35588 0.35682 0.35750 0.36005 0.36089 Eigenvalues --- 0.36253 0.41370 0.42057 0.42472 0.42856 Eigenvalues --- 0.43102 0.44696 0.45012 0.45650 0.46322 Eigenvalues --- 0.46669 0.47157 0.47547 0.47597 0.47718 Eigenvalues --- 0.48423 0.48952 0.49806 0.50371 0.52983 Eigenvalues --- 0.53486 0.54552 0.55651 0.56745 0.61145 Eigenvalues --- 0.63625 0.67379 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.56972042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08351371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 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2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00001 0.00001 -0.99090 D11 1.09354 0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 -0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 D14 -2.08763 0.00000 0.00000 0.00001 0.00001 -2.08763 D15 -0.02648 0.00000 0.00000 0.00001 0.00001 -0.02647 D16 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00550 D17 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D19 0.03748 -0.00000 0.00000 -0.00000 -0.00000 0.03747 D20 -0.00657 -0.00000 0.00000 -0.00000 -0.00000 -0.00657 D21 -3.12136 -0.00000 0.00000 -0.00001 -0.00001 -3.12136 D22 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13376 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D24 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D25 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 0.00000 0.00000 -0.90783 D31 1.25809 0.00000 0.00000 0.00000 0.00000 1.25810 D32 -2.97604 -0.00000 0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 0.00000 0.00000 0.00001 0.00001 -2.97807 D34 -0.81215 0.00000 0.00000 0.00001 0.00001 -0.81214 D35 1.23691 -0.00000 0.00000 0.00000 0.00000 1.23691 D36 1.18837 0.00000 0.00000 0.00000 0.00000 1.18837 D37 -2.92889 0.00000 0.00000 0.00001 0.00001 -2.92889 D38 -0.87983 -0.00000 0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06912 -0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97028 -0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 0.00000 0.00000 0.00000 0.00000 -3.04869 D47 1.13463 0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 0.00000 0.00000 -1.06945 D58 3.11187 0.00000 0.00000 0.00000 0.00000 3.11187 D59 1.02159 0.00000 0.00000 0.00000 0.00000 1.02160 D60 -3.11832 0.00000 0.00000 0.00000 0.00000 -3.11832 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D63 1.93800 -0.00000 0.00000 -0.00000 -0.00000 1.93800 D64 -1.23222 -0.00000 0.00000 0.00000 0.00000 -1.23222 D65 -2.16753 -0.00000 0.00000 -0.00000 -0.00000 -2.16753 D66 0.94543 0.00000 0.00000 0.00000 0.00000 0.94544 D67 -0.10039 -0.00000 0.00000 -0.00000 -0.00000 -0.10039 D68 3.01257 0.00000 0.00000 0.00000 0.00000 3.01258 D69 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D80 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 0.00000 0.00000 -0.00001 -0.00001 -3.13464 D87 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D89 -3.04036 -0.00000 0.00000 -0.00007 -0.00007 -3.04043 D90 0.10198 -0.00000 0.00000 -0.00007 -0.00007 0.10191 D91 0.10663 -0.00000 0.00000 -0.00008 -0.00008 0.10655 D92 -3.03422 -0.00000 0.00000 -0.00008 -0.00008 -3.03430 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00482 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13690 -0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.462729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730748 2.573130 2 9 0 -3.567915 -1.090237 1.752928 3 9 0 -7.014348 -1.105421 -1.411758 4 8 0 -0.869918 0.259124 -1.274026 5 7 0 -2.106308 2.040714 0.703490 6 7 0 1.543502 -1.027872 0.242230 7 7 0 -1.797465 2.734075 -0.414078 8 7 0 -3.462436 3.760851 0.708614 9 7 0 8.630861 0.988190 -1.660698 10 6 0 -1.555183 -0.221016 -0.146506 11 6 0 -0.890258 -1.574979 0.260683 12 6 0 -1.417049 0.802580 1.005378 13 6 0 -3.035683 -0.462139 -0.472678 14 6 0 -0.804276 -2.529801 -0.933127 15 6 0 0.472516 -1.397060 0.874951 16 6 0 -3.968320 -0.881654 0.476788 17 6 0 -3.517375 -0.273625 -1.770357 18 6 0 2.644711 -0.978638 1.067314 19 6 0 -5.305812 -1.104433 0.193775 20 6 0 -4.851176 -0.484624 -2.105997 21 6 0 -3.101089 2.664937 1.355281 22 6 0 2.396619 -1.327556 2.372466 23 6 0 -5.725535 -0.896825 -1.112147 24 6 0 3.938127 -0.566814 0.502323 25 6 0 -2.640848 3.753588 -0.366372 26 6 0 5.121907 -0.608956 1.254163 27 6 0 3.997759 -0.117127 -0.824980 28 6 0 6.328513 -0.209909 0.703462 29 6 0 5.199926 0.283605 -1.386362 30 6 0 6.375436 0.240836 -0.624070 31 6 0 7.618768 0.652823 -1.196239 32 1 0 -1.537150 -2.017067 1.025079 33 1 0 -0.355837 1.022707 1.147675 34 1 0 -1.831615 0.413280 1.935269 35 1 0 -0.144040 -2.117007 -1.697075 36 1 0 -1.793259 -2.690965 -1.369774 37 1 0 -0.407320 -3.496449 -0.612102 38 1 0 -1.048429 1.217797 -1.335570 39 1 0 -2.809547 0.040325 -2.529203 40 1 0 -5.992639 -1.428040 0.966595 41 1 0 -5.212719 -0.335067 -3.117052 42 1 0 -3.517939 2.295147 2.281826 43 1 0 3.079456 -1.364563 3.209117 44 1 0 -2.653869 4.514884 -1.134188 45 1 0 5.107748 -0.963748 2.279587 46 1 0 3.082850 -0.086553 -1.406099 47 1 0 7.238762 -0.247377 1.292430 48 1 0 5.236090 0.631623 -2.413316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435135 0.000000 3 F 8.743742 4.679035 0.000000 4 O 4.622012 4.273454 6.295631 0.000000 5 N 5.083337 3.611160 6.201717 2.934841 0.000000 6 N 2.562673 5.330356 8.716564 3.127297 4.790626 7 N 5.942562 4.738752 6.553851 2.779431 1.350959 8 N 7.164017 4.963343 6.386913 4.786868 2.190430 9 N 9.355745 12.836777 15.786632 9.536553 11.044636 10 C 3.867712 2.900773 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680100 2.961049 6.388487 2.406320 1.448858 13 C 5.016750 2.372994 4.138292 2.419280 2.917428 14 C 3.915051 4.113992 6.389283 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300932 16 C 5.226463 1.353649 3.590956 3.737221 3.472567 17 C 6.256460 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641014 19 C 6.530433 2.334832 2.344533 4.867328 4.515372 20 C 7.399077 4.111548 2.355137 4.134701 4.669566 21 C 5.965341 3.804916 6.098008 4.204677 1.343158 22 C 1.713465 6.001318 10.145738 5.146330 5.865754 23 C 7.491583 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627493 11.131510 5.191809 6.585960 25 C 7.083202 5.367824 6.620446 4.021357 2.089085 26 C 4.708441 8.717420 12.435525 6.561041 7.718230 27 C 4.974111 8.051831 11.071926 4.902804 6.652228 28 C 6.082935 9.990778 13.539130 7.479830 8.729920 29 C 6.292521 9.413694 12.293028 6.070933 7.799742 30 C 6.769717 10.309807 13.480325 7.274471 8.771656 31 C 8.195135 11.699476 14.739944 8.498167 10.005614 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289644 3.892083 7.444151 2.590747 2.073110 34 H 3.410927 2.304030 6.353721 3.353833 2.059436 35 H 4.378515 4.967867 6.950241 2.520291 5.186507 36 H 4.785723 3.932302 5.456692 3.092692 5.175442 37 H 3.819366 4.623050 7.071725 3.841415 5.939488 38 H 5.213685 4.605829 6.402761 0.977092 2.440096 39 H 6.464822 4.493321 4.499085 2.320669 3.866058 40 H 6.931581 2.571326 2.608550 5.840306 5.215846 41 H 8.354726 5.195418 2.597564 4.754969 5.467236 42 H 5.869557 3.426815 6.118112 4.878677 2.132741 43 H 2.448618 6.810528 11.104257 6.191323 6.690757 44 H 8.018327 6.370895 7.118894 4.616658 3.130240 45 H 4.440945 8.692555 12.672463 7.060883 7.972044 46 H 4.900068 7.430983 10.148474 3.970051 5.991910 47 H 6.784564 10.849274 14.532723 8.520207 9.639115 48 H 7.115456 9.891052 12.413448 6.222546 8.100051 6 7 8 9 10 6 N 0.000000 7 N 5.073957 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646697 12.631275 0.000000 10 C 3.225521 2.977054 4.497122 10.368724 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397255 1.547147 13 C 4.669056 3.428178 4.405816 11.816222 1.535060 14 C 3.024784 5.381841 7.023776 10.095912 2.552082 15 C 1.297555 4.886786 6.489650 8.870035 2.556955 16 C 5.518748 4.310423 4.675737 12.915282 2.578404 17 C 5.498352 3.720731 4.735538 12.214083 2.547520 18 C 1.376899 5.975926 7.738777 6.866182 4.436943 19 C 6.849913 5.235659 5.228201 14.214393 3.868260 20 C 6.833828 4.748449 5.279649 13.569554 3.843523 21 C 6.037213 2.198828 1.322792 12.228910 3.601931 22 C 2.314201 6.469313 7.936549 7.777845 4.815225 23 C 7.395297 5.394485 5.489147 14.490007 4.333707 24 C 2.452437 6.680769 8.575522 5.396151 5.542293 25 C 6.382911 1.324002 1.353016 11.677934 4.126074 26 C 3.742255 7.863624 9.647993 4.833224 6.833439 27 C 2.826972 6.471694 8.546645 4.835885 5.595202 28 C 4.876282 8.714784 10.565493 3.510769 7.929390 29 C 4.212092 7.477541 9.566436 3.513262 6.886464 30 C 5.070274 8.547318 10.533294 2.592311 7.958397 31 C 6.465507 9.675165 11.665393 1.162981 9.275069 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938060 2.728762 4.164273 9.415354 2.158745 34 H 4.041623 3.302527 3.920522 11.078127 2.193748 35 H 2.791938 5.283265 7.165774 9.308193 2.826725 36 H 4.061823 5.508577 6.980815 11.058168 2.766534 37 H 3.260286 6.386795 7.984137 10.143976 3.501833 38 H 3.774995 1.925955 4.058724 9.687470 1.934130 39 H 5.269812 3.571323 4.975142 11.512414 2.705360 40 H 7.581443 6.068685 5.778674 15.052827 4.731482 41 H 7.577023 5.328195 5.871606 13.982728 4.713250 42 H 6.389100 3.228093 2.150899 12.839197 4.010023 43 H 3.357817 7.328761 8.678637 7.750396 5.835048 44 H 7.087637 2.103157 2.149015 11.834691 4.960985 45 H 4.105945 8.283218 9.911501 5.634557 7.129673 46 H 2.443902 5.723418 7.881326 5.656883 4.807910 47 H 5.843636 9.667193 11.442132 3.490778 8.910932 48 H 4.841596 7.608427 9.757196 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836068 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674546 4.435591 5.908065 4.278246 2.220476 19 C 4.441059 4.406571 2.451568 4.854420 5.825693 20 C 4.741194 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535112 3.622750 6.123516 5.431499 22 C 3.914640 4.577168 6.193036 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550335 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235511 6.570783 6.145169 26 C 6.169792 6.694197 8.339653 6.602539 4.730935 27 C 5.215047 5.789320 7.050707 5.375150 4.117686 28 C 7.360036 7.817290 9.441138 7.677044 5.977578 29 C 6.577039 7.055077 8.319628 6.646136 5.503325 30 C 7.541239 7.980819 9.438552 7.701962 6.306682 31 C 8.915674 9.301373 10.737039 9.008107 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830963 4.236135 3.116187 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405894 2.741523 3.777044 3.746619 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090500 3.427544 5.633997 6.465879 41 H 5.624069 5.718023 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927148 6.401563 5.615641 43 H 4.949361 5.456330 7.194784 5.796494 3.499361 44 H 6.491720 4.459672 5.035289 7.286220 6.982980 45 H 6.358117 6.878699 8.610578 6.908407 4.862730 46 H 4.558416 5.182168 6.200708 4.615508 3.706003 47 H 8.301084 8.723983 10.427174 8.651765 6.875911 48 H 7.039283 7.482042 8.566483 6.976503 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310227 6.809756 4.518633 4.996297 22 C 6.656190 7.297196 1.373577 8.007741 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799714 1.470285 9.264698 9.168530 25 C 4.894750 4.354070 7.237856 5.569216 5.086678 26 C 9.127480 9.159550 2.511588 10.493199 10.524662 27 C 8.107868 7.575980 2.480669 9.411114 8.948727 28 C 10.321211 10.152110 3.780705 11.679789 11.530567 29 C 9.427932 8.743528 3.760706 10.714197 10.106073 30 C 10.462560 9.972279 4.273898 11.786864 11.347212 31 C 11.807381 11.189352 5.703208 13.117349 12.554718 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893014 4.128594 4.767418 4.172086 5.124043 35 H 4.569124 3.844843 4.088382 5.589679 4.998902 36 H 3.378503 2.996093 5.344814 4.159302 3.841982 37 H 4.550116 4.626077 4.298221 5.510572 5.572313 38 H 4.027171 2.917032 4.923156 5.084974 4.237061 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797789 7.083147 4.371909 5.362615 43 H 7.574297 8.336875 2.219293 8.914745 9.587474 44 H 5.783222 4.907156 7.943573 6.353976 5.546860 45 H 9.253747 9.553589 2.745246 10.621329 10.892341 46 H 7.341420 6.612915 2.665625 8.600309 7.974778 47 H 11.254611 11.183731 4.657330 12.621724 12.560741 48 H 9.765443 8.823606 4.628496 10.997386 10.153492 21 22 23 24 25 21 C 0.000000 22 C 6.870185 0.000000 23 C 5.065774 8.848584 0.000000 24 C 7.792452 2.540160 9.803152 0.000000 25 C 2.088318 7.661288 5.630081 7.918549 0.000000 26 C 8.851342 3.032191 11.106272 1.402987 9.050872 27 C 7.930136 3.775242 9.758732 1.402679 7.698304 28 C 9.879625 4.415258 12.209356 2.425239 9.864244 29 C 9.060585 4.958141 10.992466 2.425383 8.634750 30 C 9.979910 5.222075 12.164127 2.803843 9.679836 31 C 11.201526 6.627850 13.434244 4.233172 10.750030 32 H 4.947333 4.214903 4.833762 5.688160 6.037778 33 H 3.205686 3.820976 6.133926 4.623979 3.869280 34 H 2.649134 4.593431 5.115245 6.025267 4.136432 35 H 6.397500 4.862031 5.743177 4.889227 6.516803 36 H 6.149961 5.780858 4.329909 6.392616 6.577042 37 H 7.006402 4.633985 5.940666 5.357949 7.590262 38 H 3.680802 5.665396 5.137789 5.606106 3.147282 39 H 4.697105 7.280221 3.374801 7.422255 4.300537 40 H 5.026390 8.506834 2.162106 9.978847 6.313523 41 H 5.784528 9.435140 2.144341 9.843351 5.558585 42 H 1.081200 6.936439 5.155697 8.182321 3.147902 43 H 7.607412 1.080565 9.819368 2.949653 8.467673 44 H 3.133651 8.481636 6.222717 8.482702 1.081334 45 H 9.022566 2.737007 11.352021 2.164310 9.449609 46 H 7.310062 4.035908 8.850457 2.145745 6.970541 47 H 10.742348 5.077363 13.201393 3.408886 10.787310 48 H 9.372579 5.899550 11.143897 3.409092 8.716812 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810161 6.137403 8.076999 7.516405 8.392070 33 H 5.716585 4.913695 6.811550 6.150945 7.004316 34 H 7.061185 6.471623 8.276074 7.777700 8.598583 35 H 6.222075 4.681300 7.161951 5.866639 7.015293 36 H 7.683704 6.360607 8.741688 7.599538 8.710861 37 H 6.510984 5.556065 7.609435 6.806577 7.744238 38 H 6.936626 5.244687 7.785581 6.318009 7.521599 39 H 8.811548 7.019158 9.696230 8.094253 9.382625 40 H 11.148396 10.234075 12.384017 11.564586 12.581123 41 H 11.224394 9.493893 12.157797 10.573610 11.867264 42 H 9.172614 8.482750 10.281982 9.669699 10.513957 43 H 2.926498 4.321263 4.262382 5.322714 5.304160 44 H 9.613565 8.111430 10.314253 8.924652 10.002802 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320161 3.263549 0.000000 34 H 9.958587 2.611847 1.780343 0.000000 35 H 8.257359 3.059554 4.242083 4.737529 0.000000 36 H 9.989858 2.501010 4.711166 4.534436 1.776647 37 H 9.054047 2.479002 4.849973 4.878903 1.774639 38 H 8.686709 4.034336 2.585392 3.458181 3.474123 39 H 10.530988 4.299393 4.528266 4.585516 3.528661 40 H 13.938373 4.494637 6.149186 4.652195 6.463430 41 H 13.012014 5.787590 6.604600 6.125181 5.557262 42 H 11.782207 4.908985 3.592254 2.550533 6.832420 43 H 6.639455 5.148673 4.663673 5.376061 5.918431 44 H 10.974809 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843825 5.922668 7.083044 6.687685 46 H 4.600573 5.566140 4.424566 5.963768 3.823641 47 H 2.673619 8.956557 7.701429 9.117096 8.181591 48 H 2.675608 8.044558 6.641029 8.301224 6.083894 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136409 4.685589 2.431612 0.000000 40 H 4.968742 6.161688 6.061818 4.950633 0.000000 41 H 4.505102 6.273833 4.788150 2.502343 4.298725 42 H 6.416386 7.182852 4.510512 5.360227 4.660053 43 H 6.816812 5.595021 6.660496 8.341606 9.345366 44 H 7.260882 8.336727 3.672707 4.689561 7.132953 45 H 7.995311 6.722530 7.465053 9.317520 11.187409 46 H 5.528174 4.943593 4.332870 5.999816 9.475957 47 H 9.728096 8.523279 8.816499 10.754356 13.287969 48 H 7.844763 7.220348 6.403149 8.068168 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480480 7.601249 0.000000 44 H 5.831080 4.164493 9.289953 0.000000 45 H 11.663233 9.220786 2.266858 10.095146 0.000000 46 H 8.473817 7.927402 4.788898 7.359151 4.295808 47 H 13.209489 11.097295 4.713981 11.244188 2.455379 48 H 10.517003 10.071976 6.344098 8.886357 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705987765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3581. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2014 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2773 1513. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000244 -0.000001327 -0.000000961 2 9 0.000000175 -0.000001128 -0.000000252 3 9 -0.000000018 0.000000423 -0.000000038 4 8 -0.000000141 0.000000631 0.000000175 5 7 0.000000046 -0.000000602 0.000001234 6 7 0.000000120 -0.000000063 -0.000000611 7 7 -0.000000208 0.000000159 0.000001623 8 7 -0.000000158 -0.000000414 0.000002139 9 7 -0.000000104 0.000001298 -0.000000064 10 6 0.000000101 0.000000052 0.000000119 11 6 0.000000144 -0.000000250 -0.000000701 12 6 0.000000054 -0.000000578 0.000000560 13 6 0.000000052 0.000000110 0.000000015 14 6 0.000000037 0.000000451 -0.000001227 15 6 0.000000021 -0.000000414 -0.000000694 16 6 0.000000008 -0.000000471 -0.000000079 17 6 -0.000000173 0.000000784 0.000000053 18 6 0.000000180 -0.000000443 -0.000000624 19 6 0.000000000 -0.000000356 -0.000000227 20 6 -0.000000187 0.000000870 0.000000159 21 6 -0.000000004 -0.000000865 0.000001667 22 6 0.000000240 -0.000001151 -0.000000855 23 6 0.000000009 0.000000323 -0.000000018 24 6 0.000000004 -0.000000086 -0.000000594 25 6 -0.000000203 0.000000046 0.000002356 26 6 0.000000113 -0.000000446 -0.000000639 27 6 -0.000000048 0.000000617 -0.000000245 28 6 0.000000102 -0.000000081 -0.000000582 29 6 -0.000000096 0.000000996 -0.000000114 30 6 -0.000000036 0.000000623 -0.000000277 31 6 -0.000000264 0.000000945 -0.000000072 32 1 0.000000154 -0.000000639 -0.000000921 33 1 -0.000000004 -0.000000641 0.000000620 34 1 0.000000108 -0.000001137 0.000000406 35 1 -0.000000017 0.000000899 -0.000001085 36 1 0.000000011 0.000000641 -0.000001270 37 1 0.000000111 0.000000298 -0.000001785 38 1 -0.000000145 0.000000639 0.000000813 39 1 -0.000000166 0.000001212 0.000000270 40 1 0.000000149 -0.000000802 -0.000000288 41 1 -0.000000195 0.000001408 0.000000257 42 1 -0.000000008 -0.000001429 0.000001616 43 1 0.000000286 -0.000001586 -0.000000919 44 1 -0.000000294 0.000000447 0.000002666 45 1 0.000000207 -0.000001019 -0.000000832 46 1 -0.000000088 0.000000903 -0.000000207 47 1 0.000000094 -0.000000380 -0.000000599 48 1 -0.000000213 0.000001531 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000040 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 19 102 DE= -1.73D-11 DEPred=-1.46D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00123 0.00261 0.00286 0.00357 0.00533 Eigenvalues --- 0.00574 0.00970 0.01297 0.01437 0.01487 Eigenvalues --- 0.01799 0.01924 0.01976 0.02055 0.02063 Eigenvalues --- 0.02126 0.02131 0.02152 0.02163 0.02175 Eigenvalues --- 0.02186 0.02195 0.02202 0.02227 0.02237 Eigenvalues --- 0.02246 0.02264 0.02269 0.02295 0.02433 Eigenvalues --- 0.02477 0.02520 0.02623 0.02889 0.03886 Eigenvalues --- 0.04848 0.04913 0.05518 0.05610 0.05686 Eigenvalues --- 0.05693 0.05861 0.06204 0.06539 0.06702 Eigenvalues --- 0.06931 0.08228 0.08353 0.09349 0.12356 Eigenvalues --- 0.14472 0.14901 0.15459 0.15980 0.16001 Eigenvalues --- 0.16002 0.16005 0.16008 0.16013 0.16023 Eigenvalues --- 0.16067 0.16091 0.16208 0.16895 0.17634 Eigenvalues --- 0.17807 0.18745 0.20379 0.22038 0.22270 Eigenvalues --- 0.22750 0.22916 0.23276 0.23990 0.24091 Eigenvalues --- 0.24375 0.24689 0.24892 0.24978 0.25053 Eigenvalues --- 0.25178 0.25821 0.25851 0.26394 0.27138 Eigenvalues --- 0.27445 0.28484 0.29505 0.30499 0.30806 Eigenvalues --- 0.32419 0.33104 0.33582 0.34445 0.34498 Eigenvalues --- 0.34536 0.34565 0.34824 0.35029 0.35214 Eigenvalues --- 0.35397 0.35433 0.35481 0.35520 0.35544 Eigenvalues --- 0.35588 0.35677 0.35731 0.36039 0.36082 Eigenvalues --- 0.36291 0.41375 0.42085 0.42447 0.42864 Eigenvalues --- 0.43036 0.44626 0.44964 0.45650 0.46304 Eigenvalues --- 0.46668 0.47073 0.47548 0.47588 0.47712 Eigenvalues --- 0.48420 0.48928 0.49677 0.50294 0.52913 Eigenvalues --- 0.53292 0.54557 0.55555 0.56716 0.61098 Eigenvalues --- 0.63692 0.67273 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.99784368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22819572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79057 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.13602 D102 0.01369 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00482 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00001 -0.00001 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.155078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730731 2.573145 2 9 0 -3.567919 -1.090225 1.752934 3 9 0 -7.014344 -1.105437 -1.411760 4 8 0 -0.869916 0.259115 -1.274024 5 7 0 -2.106308 2.040720 0.703474 6 7 0 1.543502 -1.027870 0.242238 7 7 0 -1.797457 2.734074 -0.414095 8 7 0 -3.462440 3.760855 0.708575 9 7 0 8.630854 0.988204 -1.660700 10 6 0 -1.555183 -0.221016 -0.146502 11 6 0 -0.890259 -1.574977 0.260699 12 6 0 -1.417051 0.802588 1.005374 13 6 0 -3.035682 -0.462143 -0.472675 14 6 0 -0.804277 -2.529808 -0.933103 15 6 0 0.472516 -1.397053 0.874965 16 6 0 -3.968321 -0.881652 0.476791 17 6 0 -3.517371 -0.273640 -1.770357 18 6 0 2.644713 -0.978635 1.067320 19 6 0 -5.305811 -1.104435 0.193777 20 6 0 -4.851171 -0.484643 -2.105999 21 6 0 -3.101096 2.664945 1.355252 22 6 0 2.396622 -1.327544 2.372475 23 6 0 -5.725532 -0.896837 -1.112148 24 6 0 3.938127 -0.566814 0.502325 25 6 0 -2.640842 3.753587 -0.366403 26 6 0 5.121923 -0.609043 1.254134 27 6 0 3.997741 -0.117041 -0.824949 28 6 0 6.328528 -0.209993 0.703432 29 6 0 5.199906 0.283696 -1.386332 30 6 0 6.375432 0.240843 -0.624070 31 6 0 7.618762 0.652833 -1.196240 32 1 0 -1.537151 -2.017058 1.025099 33 1 0 -0.355840 1.022715 1.147673 34 1 0 -1.831619 0.413295 1.935267 35 1 0 -0.144041 -2.117021 -1.697055 36 1 0 -1.793259 -2.690977 -1.369748 37 1 0 -0.407319 -3.496454 -0.612070 38 1 0 -1.048423 1.217788 -1.335574 39 1 0 -2.809541 0.040306 -2.529203 40 1 0 -5.992641 -1.428036 0.966597 41 1 0 -5.212712 -0.335094 -3.117056 42 1 0 -3.517955 2.295160 2.281796 43 1 0 3.079461 -1.364541 3.209125 44 1 0 -2.653857 4.514878 -1.134224 45 1 0 5.107778 -0.963914 2.279531 46 1 0 3.082819 -0.086403 -1.406045 47 1 0 7.238791 -0.247529 1.292375 48 1 0 5.236056 0.631782 -2.413263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083342 3.611162 6.201720 2.934840 0.000000 6 N 2.562674 5.330357 8.716562 3.127294 4.790626 7 N 5.942563 4.738757 6.553861 2.779431 1.350959 8 N 7.164025 4.963344 6.386912 4.786864 2.190430 9 N 9.355743 12.836776 15.786624 9.536546 11.044626 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391586 3.840325 12 C 3.680105 2.961050 6.388488 2.406320 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389278 2.810450 5.026271 15 C 1.751724 4.146093 7.833723 3.027072 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251344 9.972928 4.400742 5.641018 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965350 3.804915 6.098003 4.204674 1.343159 22 C 1.713465 6.001325 10.145740 5.146330 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627497 11.131507 5.191806 6.585962 25 C 7.083206 5.367828 6.620453 4.021354 2.089085 26 C 4.708441 8.717436 12.435528 6.561053 7.718277 27 C 4.974109 8.051818 11.071914 4.902779 6.652175 28 C 6.082935 9.990792 13.539132 7.479839 8.729958 29 C 6.292519 9.413682 12.293016 6.070911 7.799692 30 C 6.769715 10.309807 13.480320 7.274465 8.771650 31 C 8.195133 11.699475 14.739937 8.498160 10.005606 32 H 2.771165 2.347932 6.063743 3.303352 4.110103 33 H 3.289646 3.892083 7.444152 2.590748 2.073110 34 H 3.410935 2.304030 6.353721 3.353833 2.059437 35 H 4.378514 4.967864 6.950234 2.520292 5.186506 36 H 4.785722 3.932298 5.456686 3.092696 5.175443 37 H 3.819363 4.623048 7.071721 3.841416 5.939488 38 H 5.213684 4.605830 6.402764 0.977092 2.440093 39 H 6.464823 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869570 3.426809 6.118100 4.878672 2.132741 43 H 2.448619 6.810536 11.104261 6.191322 6.690762 44 H 8.018328 6.370900 7.118905 4.616656 3.130240 45 H 4.440945 8.692582 12.672470 7.060905 7.972128 46 H 4.900065 7.430957 10.148456 3.970003 5.991808 47 H 6.784565 10.849296 14.532728 8.520224 9.639179 48 H 7.115453 9.891031 12.413430 6.222511 8.099968 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646678 12.631263 0.000000 10 C 3.225519 2.977056 4.497120 10.368720 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428183 4.405813 11.816216 1.535060 14 C 3.024783 5.381843 7.023772 10.095915 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556954 16 C 5.518748 4.310429 4.675736 12.915279 2.578404 17 C 5.498348 3.720738 4.735533 12.214075 2.547520 18 C 1.376899 5.975924 7.738784 6.866181 4.436944 19 C 6.849912 5.235667 5.228200 14.214389 3.868260 20 C 6.833824 4.748457 5.279645 13.569545 3.843523 21 C 6.037216 2.198828 1.322792 12.228904 3.601928 22 C 2.314201 6.469313 7.936560 7.777842 4.815227 23 C 7.395295 5.394494 5.489145 14.490000 4.333708 24 C 2.452437 6.680764 8.575526 5.396151 5.542292 25 C 6.382907 1.324001 1.353016 11.677914 4.126073 26 C 3.742252 7.863666 9.648053 4.833223 6.833453 27 C 2.826976 6.471628 8.546582 4.835885 5.595182 28 C 4.876279 8.714817 10.565544 3.510769 7.929401 29 C 4.212094 7.477479 9.566374 3.513262 6.886446 30 C 5.070274 8.547304 10.533288 2.592311 7.958394 31 C 6.465507 9.675149 11.665383 1.162981 9.275065 32 H 3.328931 4.971146 6.098459 10.937707 2.144467 33 H 2.938062 2.728759 4.164274 9.415350 2.158745 34 H 4.041627 3.302527 3.920523 11.078125 2.193748 35 H 2.791937 5.283266 7.165770 9.308197 2.826724 36 H 4.061822 5.508581 6.980811 11.058172 2.766535 37 H 3.260284 6.386796 7.984134 10.143981 3.501833 38 H 3.774990 1.925954 4.058720 9.687457 1.934130 39 H 5.269808 3.571328 4.975135 11.512404 2.705360 40 H 7.581442 6.068693 5.778675 15.052824 4.731482 41 H 7.577019 5.328203 5.871601 13.982718 4.713250 42 H 6.389105 3.228093 2.150899 12.839196 4.010018 43 H 3.357817 7.328758 8.678646 7.750391 5.835050 44 H 7.087631 2.103157 2.149015 11.834666 4.960985 45 H 4.105937 8.283297 9.911608 5.634558 7.129697 46 H 2.443910 5.723298 7.881207 5.656883 4.807871 47 H 5.843632 9.667252 11.442216 3.490777 8.910950 48 H 4.841601 7.608325 9.757090 3.495431 7.210159 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566565 3.643390 1.396974 3.626592 4.917212 18 C 3.674545 4.435597 5.908065 4.278243 2.220476 19 C 4.441058 4.406572 2.451568 4.854416 5.825693 20 C 4.741193 4.809447 2.442182 4.683560 6.169301 21 C 4.905384 2.535113 3.622744 6.123513 5.431501 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071928 5.092637 2.798782 5.188198 6.527988 24 C 4.938429 5.550338 7.042414 5.329559 3.583102 25 C 5.643704 3.476756 4.235513 6.570782 6.145167 26 C 6.169787 6.694234 8.339662 6.602514 4.730932 27 C 5.215050 5.789281 7.050690 5.375176 4.117688 28 C 7.360032 7.817320 9.441146 7.677024 5.977576 29 C 6.577042 7.055043 8.319612 6.646159 5.503326 30 C 7.541239 7.980817 9.438547 7.701963 6.306681 31 C 8.915674 9.301369 10.737034 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108485 33 H 2.796485 1.093103 3.465816 4.141394 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746616 39 H 3.751845 3.874705 2.129061 3.629615 4.942293 40 H 5.153076 5.090502 3.427544 5.633993 6.465880 41 H 5.624068 5.718023 3.427586 5.387088 7.027503 42 H 5.095839 2.875903 3.927138 6.401557 5.615644 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491719 4.459671 5.035293 7.286220 6.982977 45 H 6.358107 6.878765 8.610596 6.908360 4.862723 46 H 4.558424 5.182092 6.200678 4.615563 3.706007 47 H 8.301079 8.724031 10.427188 8.651733 6.875908 48 H 7.039290 7.481985 8.566458 6.976544 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755279 4.310220 6.809765 4.518630 4.996291 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264698 9.168526 25 C 4.894754 4.354072 7.237857 5.569222 5.086682 26 C 9.127492 9.159554 2.511587 10.493208 10.524665 27 C 8.107854 7.575963 2.480669 9.411102 8.948713 28 C 10.321220 10.152113 3.780704 11.679796 11.530568 29 C 9.427918 8.743512 3.760705 10.714184 10.106058 30 C 10.462558 9.972272 4.273897 11.786861 11.347205 31 C 11.807378 11.189344 5.703207 13.117345 12.554710 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893015 4.128594 4.767426 4.172086 5.124043 35 H 4.569120 3.844838 4.088379 5.589673 4.998897 36 H 3.378499 2.996092 5.344812 4.159297 3.841979 37 H 4.550114 4.626076 4.298216 5.510569 5.572311 38 H 4.027173 2.917035 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866589 8.649623 1.083376 3.410834 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681440 4.797778 7.083160 4.371899 5.362603 43 H 7.574303 8.336876 2.219292 8.914751 9.587476 44 H 5.783227 4.907160 7.943571 6.353985 5.546867 45 H 9.253767 9.553600 2.745244 10.621345 10.892348 46 H 7.341394 6.612887 2.665624 8.600287 7.974755 47 H 11.254627 11.183739 4.657330 12.621737 12.560746 48 H 9.765421 8.823582 4.628496 10.997367 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065769 8.848587 0.000000 24 C 7.792459 2.540159 9.803150 0.000000 25 C 2.088318 7.661292 5.630088 7.918547 0.000000 26 C 8.851399 3.032193 11.106277 1.402987 9.050923 27 C 7.930083 3.775238 9.758719 1.402678 7.698234 28 C 9.879674 4.415259 12.209359 2.425239 9.864285 29 C 9.060534 4.958137 10.992453 2.425382 8.634682 30 C 9.979909 5.222073 12.164122 2.803842 9.679823 31 C 11.201521 6.627848 13.434238 4.233171 10.750014 32 H 4.947331 4.214905 4.833762 5.688161 6.037777 33 H 3.205689 3.820983 6.133927 4.623984 3.869279 34 H 2.649135 4.593441 5.115246 6.025273 4.136432 35 H 6.397496 4.862028 5.743171 4.889224 6.516801 36 H 6.149956 5.780855 4.329904 6.392614 6.577043 37 H 7.006399 4.633979 5.940663 5.357945 7.590262 38 H 3.680798 5.665394 5.137792 5.606100 3.147279 39 H 4.697098 7.280220 3.374801 7.422249 4.300537 40 H 5.026388 8.506840 2.162105 9.978848 6.313530 41 H 5.784521 9.435140 2.144341 9.843346 5.558589 42 H 1.081201 6.936456 5.155685 8.182332 3.147903 43 H 7.607424 1.080565 9.819371 2.949652 8.467674 44 H 3.133651 8.481637 6.222727 8.482696 1.081334 45 H 9.022667 2.737011 11.352031 2.164309 9.449704 46 H 7.309958 4.035903 8.850436 2.145745 6.970414 47 H 10.742426 5.077366 13.201401 3.408886 10.787383 48 H 9.372490 5.899546 11.143877 3.409092 8.716699 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392070 33 H 5.716630 4.913649 6.811585 6.150906 7.004315 34 H 7.061223 6.471592 8.276105 7.777671 8.598584 35 H 6.222049 4.681330 7.161930 5.866665 7.015294 36 H 7.683681 6.360632 8.741670 7.599560 8.710862 37 H 6.510943 5.556105 7.609403 6.806614 7.744240 38 H 6.936647 5.244643 7.785597 6.317968 7.521588 39 H 8.811550 7.019140 9.696231 8.094235 9.382616 40 H 11.148406 10.234064 12.384025 11.564575 12.581121 41 H 11.224394 9.493879 12.157795 10.573595 11.867256 42 H 9.172675 8.482703 10.282035 9.669656 10.513961 43 H 2.926503 4.321256 4.262384 5.322706 5.304156 44 H 9.613614 8.111355 10.314292 8.924576 10.002784 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263547 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711167 4.534436 1.776647 37 H 9.054050 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585390 3.458180 3.474123 39 H 10.530978 4.299394 4.528266 4.585515 3.528657 40 H 13.938371 4.494637 6.149186 4.652195 6.463425 41 H 13.012004 5.787590 6.604601 6.125181 5.557256 42 H 11.782208 4.908981 3.592258 2.550533 6.832414 43 H 6.639450 5.148675 4.663676 5.376070 5.918429 44 H 10.974787 6.969641 4.762681 5.188528 7.113230 45 H 4.582565 6.843815 5.922746 7.083111 6.687638 46 H 4.600573 5.566149 4.424476 5.963704 3.823705 47 H 2.673618 8.956552 7.701485 9.117145 8.181558 48 H 2.675608 8.044565 6.640964 8.301175 6.083940 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979246 4.812334 0.000000 39 H 3.136410 4.685589 2.431615 0.000000 40 H 4.968736 6.161685 6.061821 4.950633 0.000000 41 H 4.505100 6.273831 4.788154 2.502343 4.298725 42 H 6.416378 7.182848 4.510508 5.360217 4.660044 43 H 6.816811 5.595018 6.660492 8.341604 9.345373 44 H 7.260884 8.336727 3.672704 4.689563 7.132962 45 H 7.995268 6.722456 7.465094 9.317528 11.187426 46 H 5.528224 4.943674 4.332787 5.999787 9.475937 47 H 9.728066 8.523228 8.816529 10.754361 13.287983 48 H 7.844803 7.220410 6.403085 8.068143 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240035 0.000000 43 H 10.480480 7.601266 0.000000 44 H 5.831087 4.164493 9.289951 0.000000 45 H 11.663236 9.220891 2.266874 10.095239 0.000000 46 H 8.473796 7.927308 4.788888 7.359016 4.295807 47 H 13.209491 11.097378 4.713986 11.244260 2.455381 48 H 10.516983 10.071897 6.344089 8.886231 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707954166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2850 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000185 -0.000001417 -0.000001064 2 9 0.000000133 -0.000001108 -0.000000301 3 9 -0.000000191 0.000000389 -0.000000076 4 8 -0.000000009 0.000000524 0.000000188 5 7 -0.000000378 -0.000000378 0.000001509 6 7 0.000000011 -0.000000042 -0.000000545 7 7 -0.000000052 0.000000171 0.000001497 8 7 -0.000000057 -0.000000704 0.000002415 9 7 -0.000000291 0.000001241 0.000000012 10 6 -0.000000039 -0.000000125 0.000000173 11 6 0.000000040 -0.000000100 -0.000000730 12 6 0.000000121 -0.000000668 0.000000517 13 6 -0.000000113 0.000000130 -0.000000279 14 6 0.000000060 0.000000383 -0.000001318 15 6 0.000000279 -0.000000436 -0.000000616 16 6 0.000000106 -0.000000460 0.000000021 17 6 -0.000000046 0.000000787 0.000000255 18 6 -0.000000038 -0.000000528 -0.000000765 19 6 0.000000023 -0.000000369 -0.000000141 20 6 -0.000000211 0.000000878 0.000000136 21 6 0.000000079 -0.000000931 0.000001652 22 6 0.000000248 -0.000001133 -0.000000700 23 6 0.000000181 0.000000387 -0.000000053 24 6 0.000000166 -0.000000106 -0.000000454 25 6 -0.000000266 0.000000113 0.000002222 26 6 0.000000248 -0.000000377 -0.000000633 27 6 -0.000000084 0.000000643 -0.000000481 28 6 -0.000000121 -0.000000141 -0.000000409 29 6 -0.000000050 0.000000943 -0.000000131 30 6 -0.000000041 0.000000662 -0.000000368 31 6 -0.000000017 0.000001016 -0.000000179 32 1 0.000000242 -0.000000612 -0.000000905 33 1 0.000000054 -0.000000609 0.000000652 34 1 0.000000078 -0.000001144 0.000000394 35 1 -0.000000038 0.000000891 -0.000001055 36 1 0.000000042 0.000000654 -0.000001244 37 1 0.000000096 0.000000309 -0.000001795 38 1 -0.000000180 0.000000757 0.000000774 39 1 -0.000000183 0.000001201 0.000000287 40 1 0.000000139 -0.000000817 -0.000000258 41 1 -0.000000211 0.000001413 0.000000228 42 1 0.000000062 -0.000001302 0.000001442 43 1 0.000000322 -0.000001565 -0.000000883 44 1 -0.000000299 0.000000504 0.000002621 45 1 0.000000205 -0.000000963 -0.000000806 46 1 -0.000000081 0.000000881 -0.000000229 47 1 0.000000113 -0.000000357 -0.000000554 48 1 -0.000000235 0.000001519 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000049 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 19 103 DE= 1.64D-11 DEPred=-2.16D-11 R=-7.60D-01 Trust test=-7.60D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00108 0.00220 0.00299 0.00351 0.00531 Eigenvalues --- 0.00592 0.00971 0.01286 0.01440 0.01490 Eigenvalues --- 0.01799 0.01928 0.01977 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02164 0.02175 Eigenvalues --- 0.02187 0.02196 0.02202 0.02228 0.02239 Eigenvalues --- 0.02247 0.02265 0.02269 0.02295 0.02445 Eigenvalues --- 0.02482 0.02519 0.02621 0.02889 0.03889 Eigenvalues --- 0.04865 0.04934 0.05519 0.05611 0.05685 Eigenvalues --- 0.05696 0.05855 0.06206 0.06545 0.06718 Eigenvalues --- 0.06929 0.08271 0.08360 0.09358 0.12422 Eigenvalues --- 0.14706 0.14896 0.15484 0.15982 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16022 Eigenvalues --- 0.16067 0.16094 0.16216 0.16909 0.17651 Eigenvalues --- 0.17811 0.18732 0.20266 0.22032 0.22240 Eigenvalues --- 0.22724 0.22970 0.23318 0.24030 0.24107 Eigenvalues --- 0.24457 0.24686 0.24901 0.24973 0.25052 Eigenvalues --- 0.25182 0.25819 0.25850 0.26441 0.27155 Eigenvalues --- 0.27468 0.28499 0.29475 0.30391 0.30916 Eigenvalues --- 0.32405 0.33124 0.33561 0.34445 0.34499 Eigenvalues --- 0.34543 0.34590 0.34816 0.35070 0.35251 Eigenvalues --- 0.35397 0.35433 0.35490 0.35516 0.35541 Eigenvalues --- 0.35591 0.35682 0.35738 0.36036 0.36091 Eigenvalues --- 0.36254 0.41391 0.42083 0.42486 0.42859 Eigenvalues --- 0.43098 0.44636 0.45078 0.45667 0.46335 Eigenvalues --- 0.46670 0.47181 0.47545 0.47598 0.47753 Eigenvalues --- 0.48439 0.49010 0.49818 0.50221 0.52870 Eigenvalues --- 0.53351 0.54660 0.55686 0.56723 0.61005 Eigenvalues --- 0.63741 0.67441 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.27580519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50932 0.49068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 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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 0.000023 0.000004 NO Predicted change in Energy=-1.712893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730744 2.573137 2 9 0 -3.567917 -1.090233 1.752931 3 9 0 -7.014347 -1.105428 -1.411758 4 8 0 -0.869917 0.259117 -1.274026 5 7 0 -2.106308 2.040717 0.703480 6 7 0 1.543502 -1.027870 0.242235 7 7 0 -1.797460 2.734073 -0.414089 8 7 0 -3.462434 3.760856 0.708592 9 7 0 8.630856 0.988201 -1.660698 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890258 -1.574979 0.260692 12 6 0 -1.417051 0.802584 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804277 -2.529806 -0.933114 15 6 0 0.472516 -1.397057 0.874958 16 6 0 -3.968320 -0.881654 0.476790 17 6 0 -3.517373 -0.273633 -1.770357 18 6 0 2.644712 -0.978637 1.067318 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851175 -0.484633 -2.105997 21 6 0 -3.101091 2.664943 1.355264 22 6 0 2.396621 -1.327554 2.372470 23 6 0 -5.725534 -0.896831 -1.112146 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640842 3.753588 -0.366390 26 6 0 5.121915 -0.609001 1.254148 27 6 0 3.997749 -0.117081 -0.824964 28 6 0 6.328521 -0.209952 0.703447 29 6 0 5.199915 0.283654 -1.386346 30 6 0 6.375433 0.240842 -0.624069 31 6 0 7.618764 0.652831 -1.196238 32 1 0 -1.537150 -2.017063 1.025090 33 1 0 -0.355839 1.022710 1.147674 34 1 0 -1.831619 0.413288 1.935267 35 1 0 -0.144041 -2.117016 -1.697064 36 1 0 -1.793260 -2.690971 -1.369760 37 1 0 -0.407321 -3.496453 -0.612084 38 1 0 -1.048425 1.217791 -1.335573 39 1 0 -2.809545 0.040315 -2.529203 40 1 0 -5.992640 -1.428039 0.966597 41 1 0 -5.212717 -0.335079 -3.117053 42 1 0 -3.517946 2.295157 2.281809 43 1 0 3.079460 -1.364558 3.209120 44 1 0 -2.653859 4.514881 -1.134209 45 1 0 5.107764 -0.963834 2.279558 46 1 0 3.082833 -0.086474 -1.406071 47 1 0 7.238777 -0.247455 1.292402 48 1 0 5.236072 0.631708 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083344 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127295 4.790624 7 N 5.942566 4.738756 6.553856 2.779430 1.350959 8 N 7.164025 4.963349 6.386915 4.786866 2.190430 9 N 9.355744 12.836776 15.786628 9.536549 11.044629 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972929 4.400744 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804919 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191808 6.585960 25 C 7.083208 5.367829 6.620452 4.021356 2.089085 26 C 4.708441 8.717428 12.435527 6.561048 7.718254 27 C 4.974110 8.051824 11.071920 4.902791 6.652199 28 C 6.082935 9.990785 13.539131 7.479835 8.729939 29 C 6.292520 9.413687 12.293022 6.070921 7.799714 30 C 6.769716 10.309806 13.480323 7.274468 8.771652 31 C 8.195134 11.699475 14.739941 8.498163 10.005608 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289649 3.892083 7.444151 2.590749 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785721 3.932299 5.456690 3.092693 5.175442 37 H 3.819362 4.623047 7.071723 3.841415 5.939488 38 H 5.213686 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426817 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690764 44 H 8.018331 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692568 12.672467 7.060895 7.972088 46 H 4.900067 7.430969 10.148465 3.970026 5.991855 47 H 6.784564 10.849285 14.532726 8.520216 9.639147 48 H 7.115454 9.891040 12.413439 6.222527 8.100005 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646684 12.631264 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397251 1.547147 13 C 4.669055 3.428181 4.405817 11.816219 1.535060 14 C 3.024785 5.381842 7.023775 10.095915 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310428 4.675741 12.915280 2.578405 17 C 5.498350 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975925 7.738780 6.866181 4.436944 19 C 6.849913 5.235664 5.228205 14.214391 3.868260 20 C 6.833826 4.748452 5.279648 13.569550 3.843523 21 C 6.037213 2.198828 1.322792 12.228903 3.601931 22 C 2.314201 6.469315 7.936557 7.777844 4.815227 23 C 7.395296 5.394490 5.489148 14.490004 4.333707 24 C 2.452437 6.680765 8.575522 5.396151 5.542292 25 C 6.382907 1.324002 1.353016 11.677919 4.126075 26 C 3.742254 7.863645 9.648022 4.833224 6.833447 27 C 2.826974 6.471657 8.546609 4.835884 5.595192 28 C 4.876281 8.714799 10.565516 3.510769 7.929396 29 C 4.212093 7.477506 9.566399 3.513262 6.886454 30 C 5.070274 8.547308 10.533287 2.592311 7.958395 31 C 6.465507 9.675154 11.665383 1.162981 9.275067 32 H 3.328931 4.971146 6.098462 10.937706 2.144467 33 H 2.938060 2.728761 4.164273 9.415351 2.158745 34 H 4.041625 3.302527 3.920523 11.078126 2.193748 35 H 2.791938 5.283265 7.165773 9.308196 2.826725 36 H 4.061823 5.508578 6.980814 11.058171 2.766534 37 H 3.260288 6.386795 7.984137 10.143982 3.501833 38 H 3.774991 1.925953 4.058722 9.687462 1.934130 39 H 5.269810 3.571324 4.975138 11.512410 2.705360 40 H 7.581442 6.068691 5.778679 15.052825 4.731482 41 H 7.577022 5.328198 5.871604 13.982724 4.713250 42 H 6.389102 3.228093 2.150899 12.839193 4.010022 43 H 3.357817 7.328763 8.678645 7.750394 5.835051 44 H 7.087631 2.103157 2.149015 11.834672 4.960986 45 H 4.105941 8.283258 9.911555 5.634558 7.129685 46 H 2.443906 5.723353 7.881261 5.656883 4.807890 47 H 5.843634 9.667222 11.442172 3.490778 8.910941 48 H 4.841598 7.608370 9.757136 3.495431 7.210173 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435595 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694216 8.339658 6.602527 4.730933 27 C 5.215049 5.789299 7.050698 5.375165 4.117687 28 C 7.360034 7.817305 9.441143 7.677035 5.977577 29 C 6.577041 7.055059 8.319620 6.646150 5.503325 30 C 7.541239 7.980818 9.438549 7.701964 6.306682 31 C 8.915674 9.301370 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878734 8.610587 6.908383 4.862726 46 H 4.558421 5.182128 6.200693 4.615538 3.706006 47 H 8.301082 8.724008 10.427181 8.651749 6.875909 48 H 7.039287 7.482011 8.566470 6.976525 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809761 4.518634 4.996294 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264698 9.168528 25 C 4.894755 4.354071 7.237856 5.569222 5.086681 26 C 9.127486 9.159553 2.511587 10.493204 10.524664 27 C 8.107861 7.575972 2.480669 9.411108 8.948721 28 C 10.321216 10.152112 3.780704 11.679792 11.530568 29 C 9.427925 8.743521 3.760706 10.714190 10.106066 30 C 10.462559 9.972276 4.273898 11.786863 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172084 5.124041 35 H 4.569122 3.844842 4.088380 5.589676 4.998901 36 H 3.378500 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626078 4.298220 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797784 7.083154 4.371907 5.362609 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783228 4.907159 7.943571 6.353984 5.546865 45 H 9.253758 9.553595 2.745245 10.621337 10.892345 46 H 7.341406 6.612901 2.665625 8.600298 7.974767 47 H 11.254619 11.183736 4.657330 12.621731 12.560744 48 H 9.765432 8.823594 4.628496 10.997376 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792454 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630086 7.918546 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050896 27 C 7.930106 3.775240 9.758726 1.402679 7.698264 28 C 9.879648 4.415258 12.209358 2.425239 9.864262 29 C 9.060555 4.958139 10.992460 2.425382 8.634711 30 C 9.979907 5.222074 12.164125 2.803843 9.679825 31 C 11.201520 6.627849 13.434241 4.233171 10.750017 32 H 4.947333 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623982 3.869279 34 H 2.649134 4.593440 5.115244 6.025271 4.136432 35 H 6.397499 4.862029 5.743175 4.889226 6.516802 36 H 6.149959 5.780856 4.329907 6.392616 6.577043 37 H 7.006402 4.633981 5.940664 5.357949 7.590263 38 H 3.680800 5.665396 5.137791 5.606102 3.147280 39 H 4.697101 7.280222 3.374801 7.422253 4.300537 40 H 5.026392 8.506837 2.162106 9.978847 6.313530 41 H 5.784524 9.435141 2.144341 9.843350 5.558587 42 H 1.081201 6.936451 5.155693 8.182326 3.147902 43 H 7.607422 1.080565 9.819371 2.949652 8.467677 44 H 3.133651 8.481638 6.222725 8.482696 1.081334 45 H 9.022618 2.737009 11.352026 2.164310 9.449657 46 H 7.310006 4.035906 8.850447 2.145746 6.970471 47 H 10.742387 5.077364 13.201398 3.408886 10.787345 48 H 9.372530 5.899548 11.143887 3.409092 8.716748 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716608 4.913671 6.811568 6.150924 7.004315 34 H 7.061206 6.471607 8.276091 7.777685 8.598584 35 H 6.222062 4.681317 7.161941 5.866654 7.015294 36 H 7.683693 6.360621 8.741679 7.599550 8.710863 37 H 6.510964 5.556089 7.609420 6.806599 7.744241 38 H 6.936637 5.244663 7.785588 6.317986 7.521592 39 H 8.811550 7.019150 9.696231 8.094244 9.382621 40 H 11.148401 10.234070 12.384021 11.564581 12.581122 41 H 11.224395 9.493887 12.157797 10.573603 11.867261 42 H 9.172645 8.482724 10.282008 9.669674 10.513957 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613588 8.111387 10.314270 8.924608 10.002788 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320159 3.263548 0.000000 34 H 9.958587 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054051 2.479002 4.849973 4.878904 1.774639 38 H 8.686701 4.034336 2.585391 3.458180 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528661 40 H 13.938372 4.494637 6.149185 4.652194 6.463428 41 H 13.012010 5.787591 6.604601 6.125179 5.557261 42 H 11.782205 4.908986 3.592256 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376070 5.918429 44 H 10.974792 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922709 7.083081 6.687661 46 H 4.600573 5.566144 4.424519 5.963735 3.823676 47 H 2.673619 8.956554 7.701458 9.117123 8.181574 48 H 2.675608 8.044562 6.640994 8.301198 6.083920 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660052 43 H 6.816811 5.595018 6.660496 8.341606 9.345370 44 H 7.260883 8.336728 3.672705 4.689562 7.132962 45 H 7.995289 6.722493 7.465074 9.317525 11.187418 46 H 5.528201 4.943638 4.332825 5.999802 9.475947 47 H 9.728081 8.523254 8.816514 10.754359 13.287976 48 H 7.844785 7.220383 6.403114 8.068156 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831084 4.164493 9.289955 0.000000 45 H 11.663236 9.220840 2.266866 10.095193 0.000000 46 H 8.473808 7.927352 4.788893 7.359077 4.295808 47 H 13.209491 11.097336 4.713984 11.244222 2.455380 48 H 10.516994 10.071932 6.344094 8.886286 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705582117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000259 -0.000001321 -0.000000934 2 9 0.000000175 -0.000001110 -0.000000274 3 9 -0.000000026 0.000000421 -0.000000039 4 8 -0.000000107 0.000000650 0.000000245 5 7 0.000000059 -0.000000547 0.000001211 6 7 0.000000119 -0.000000041 -0.000000609 7 7 -0.000000206 0.000000151 0.000001718 8 7 -0.000000131 -0.000000431 0.000002216 9 7 -0.000000129 0.000001295 -0.000000050 10 6 0.000000011 0.000000012 0.000000057 11 6 0.000000078 -0.000000163 -0.000000723 12 6 0.000000026 -0.000000591 0.000000587 13 6 -0.000000000 0.000000095 0.000000048 14 6 0.000000054 0.000000451 -0.000001239 15 6 0.000000067 -0.000000514 -0.000000709 16 6 0.000000031 -0.000000456 -0.000000155 17 6 -0.000000122 0.000000773 0.000000134 18 6 0.000000167 -0.000000451 -0.000000621 19 6 0.000000077 -0.000000354 -0.000000173 20 6 -0.000000152 0.000000883 0.000000136 21 6 -0.000000018 -0.000000917 0.000001699 22 6 0.000000233 -0.000001165 -0.000000885 23 6 -0.000000060 0.000000312 -0.000000016 24 6 0.000000002 -0.000000089 -0.000000566 25 6 -0.000000226 0.000000030 0.000002247 26 6 0.000000083 -0.000000452 -0.000000647 27 6 -0.000000046 0.000000619 -0.000000258 28 6 0.000000088 -0.000000094 -0.000000502 29 6 -0.000000161 0.000000972 -0.000000167 30 6 -0.000000063 0.000000622 -0.000000270 31 6 -0.000000134 0.000000978 -0.000000133 32 1 0.000000165 -0.000000626 -0.000000921 33 1 0.000000010 -0.000000642 0.000000620 34 1 0.000000117 -0.000001127 0.000000401 35 1 -0.000000020 0.000000893 -0.000001076 36 1 0.000000021 0.000000638 -0.000001262 37 1 0.000000119 0.000000293 -0.000001786 38 1 -0.000000150 0.000000637 0.000000768 39 1 -0.000000175 0.000001213 0.000000265 40 1 0.000000135 -0.000000802 -0.000000293 41 1 -0.000000205 0.000001412 0.000000238 42 1 0.000000027 -0.000001410 0.000001571 43 1 0.000000281 -0.000001576 -0.000000903 44 1 -0.000000294 0.000000465 0.000002658 45 1 0.000000208 -0.000000996 -0.000000816 46 1 -0.000000085 0.000000896 -0.000000209 47 1 0.000000102 -0.000000369 -0.000000596 48 1 -0.000000200 0.000001536 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000019 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 19 104 DE= -3.77D-11 DEPred=-1.71D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00114 0.00267 0.00287 0.00358 0.00528 Eigenvalues --- 0.00572 0.00962 0.01295 0.01436 0.01489 Eigenvalues --- 0.01798 0.01923 0.01969 0.02054 0.02063 Eigenvalues --- 0.02126 0.02132 0.02152 0.02163 0.02175 Eigenvalues --- 0.02186 0.02195 0.02202 0.02227 0.02237 Eigenvalues --- 0.02247 0.02264 0.02269 0.02294 0.02436 Eigenvalues --- 0.02482 0.02520 0.02624 0.02877 0.03879 Eigenvalues --- 0.04847 0.04922 0.05516 0.05609 0.05683 Eigenvalues --- 0.05695 0.05861 0.06207 0.06540 0.06707 Eigenvalues --- 0.06931 0.08249 0.08355 0.09353 0.12354 Eigenvalues --- 0.14593 0.14901 0.15485 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16023 Eigenvalues --- 0.16067 0.16092 0.16208 0.16896 0.17650 Eigenvalues --- 0.17810 0.18721 0.20349 0.22042 0.22275 Eigenvalues --- 0.22749 0.22971 0.23274 0.23988 0.24106 Eigenvalues --- 0.24393 0.24691 0.24899 0.24978 0.25064 Eigenvalues --- 0.25197 0.25808 0.25849 0.26427 0.27154 Eigenvalues --- 0.27421 0.28491 0.29493 0.30447 0.30887 Eigenvalues --- 0.32377 0.33120 0.33691 0.34445 0.34499 Eigenvalues --- 0.34544 0.34567 0.34816 0.35043 0.35226 Eigenvalues --- 0.35397 0.35433 0.35482 0.35520 0.35544 Eigenvalues --- 0.35586 0.35675 0.35720 0.36052 0.36084 Eigenvalues --- 0.36316 0.41352 0.42043 0.42442 0.42870 Eigenvalues --- 0.43083 0.44690 0.45074 0.45650 0.46314 Eigenvalues --- 0.46658 0.47049 0.47547 0.47590 0.47678 Eigenvalues --- 0.48450 0.48966 0.49673 0.50174 0.52756 Eigenvalues --- 0.53301 0.54620 0.55605 0.56702 0.61008 Eigenvalues --- 0.63685 0.67431 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.45509205D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14220466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 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0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 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0.01370 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.472091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730739 2.573143 2 9 0 -3.567918 -1.090225 1.752935 3 9 0 -7.014346 -1.105434 -1.411756 4 8 0 -0.869916 0.259111 -1.274027 5 7 0 -2.106305 2.040719 0.703471 6 7 0 1.543501 -1.027871 0.242238 7 7 0 -1.797454 2.734071 -0.414099 8 7 0 -3.462431 3.760858 0.708573 9 7 0 8.630851 0.988213 -1.660696 10 6 0 -1.555182 -0.221019 -0.146503 11 6 0 -0.890259 -1.574980 0.260698 12 6 0 -1.417049 0.802586 1.005372 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804279 -2.529811 -0.933103 15 6 0 0.472515 -1.397056 0.874964 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517372 -0.273640 -1.770357 18 6 0 2.644712 -0.978638 1.067320 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851173 -0.484642 -2.105997 21 6 0 -3.101090 2.664948 1.355251 22 6 0 2.396622 -1.327551 2.372474 23 6 0 -5.725534 -0.896835 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640836 3.753586 -0.366407 26 6 0 5.121922 -0.609043 1.254135 27 6 0 3.997739 -0.117038 -0.824948 28 6 0 6.328526 -0.209990 0.703434 29 6 0 5.199904 0.283700 -1.386330 30 6 0 6.375430 0.240848 -0.624068 31 6 0 7.618760 0.652841 -1.196237 32 1 0 -1.537152 -2.017060 1.025098 33 1 0 -0.355838 1.022712 1.147670 34 1 0 -1.831618 0.413295 1.935265 35 1 0 -0.144042 -2.117026 -1.697055 36 1 0 -1.793261 -2.690979 -1.369749 37 1 0 -0.407323 -3.496458 -0.612070 38 1 0 -1.048423 1.217785 -1.335577 39 1 0 -2.809543 0.040304 -2.529203 40 1 0 -5.992641 -1.428034 0.966601 41 1 0 -5.212715 -0.335093 -3.117054 42 1 0 -3.517947 2.295165 2.281795 43 1 0 3.079461 -1.364550 3.209124 44 1 0 -2.653850 4.514877 -1.134229 45 1 0 5.107777 -0.963914 2.279532 46 1 0 3.082817 -0.086400 -1.406044 47 1 0 7.238789 -0.247526 1.292377 48 1 0 5.236054 0.631789 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083346 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330356 8.716562 3.127293 4.790622 7 N 5.942567 4.738758 6.553860 2.779430 1.350959 8 N 7.164028 4.963348 6.386915 4.786865 2.190430 9 N 9.355743 12.836773 15.786625 9.536545 11.044617 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680108 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300932 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251343 9.972928 4.400742 5.641016 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965354 3.804918 6.098006 4.204674 1.343158 22 C 1.713465 6.001324 10.145740 5.146332 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627495 11.131507 5.191805 6.585957 25 C 7.083209 5.367830 6.620455 4.021355 2.089085 26 C 4.708440 8.717434 12.435528 6.561052 7.718272 27 C 4.974109 8.051816 11.071915 4.902778 6.652168 28 C 6.082935 9.990789 13.539132 7.479838 8.729952 29 C 6.292519 9.413679 12.293016 6.070909 7.799684 30 C 6.769715 10.309804 13.480320 7.274464 8.771643 31 C 8.195133 11.699472 14.739938 8.498158 10.005598 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289650 3.892083 7.444152 2.590749 2.073110 34 H 3.410939 2.304030 6.353720 3.353833 2.059437 35 H 4.378512 4.967865 6.950237 2.520292 5.186506 36 H 4.785720 3.932298 5.456688 3.092694 5.175442 37 H 3.819360 4.623047 7.071722 3.841416 5.939488 38 H 5.213686 4.605830 6.402764 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320668 3.866056 40 H 6.931587 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869574 3.426814 6.118104 4.878674 2.132741 43 H 2.448619 6.810535 11.104261 6.191324 6.690764 44 H 8.018332 6.370902 7.118906 4.616656 3.130240 45 H 4.440945 8.692580 12.672470 7.060905 7.972124 46 H 4.900065 7.430955 10.148456 3.970001 5.991801 47 H 6.784565 10.849293 14.532728 8.520223 9.639173 48 H 7.115453 9.891028 12.413430 6.222509 8.099959 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646669 12.631250 0.000000 10 C 3.225518 2.977055 4.497121 10.368717 0.000000 11 C 2.494565 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428183 4.405815 11.816215 1.535060 14 C 3.024785 5.381842 7.023774 10.095918 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556954 16 C 5.518747 4.310430 4.675740 12.915277 2.578405 17 C 5.498348 3.720737 4.735535 12.214075 2.547520 18 C 1.376899 5.975922 7.738780 6.866181 4.436943 19 C 6.849912 5.235667 5.228204 14.214388 3.868260 20 C 6.833825 4.748456 5.279648 13.569546 3.843523 21 C 6.037211 2.198828 1.322792 12.228892 3.601929 22 C 2.314201 6.469315 7.936560 7.777842 4.815228 23 C 7.395295 5.394494 5.489148 14.490000 4.333708 24 C 2.452437 6.680759 8.575519 5.396151 5.542291 25 C 6.382903 1.324001 1.353016 11.677903 4.126074 26 C 3.742252 7.863661 9.648046 4.833224 6.833452 27 C 2.826976 6.471622 8.546573 4.835885 5.595180 28 C 4.876279 8.714811 10.565534 3.510769 7.929400 29 C 4.212094 7.477471 9.566363 3.513262 6.886444 30 C 5.070274 8.547297 10.533277 2.592311 7.958392 31 C 6.465507 9.675140 11.665371 1.162981 9.275063 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938058 2.728760 4.164273 9.415343 2.158745 34 H 4.041624 3.302527 3.920523 11.078120 2.193748 35 H 2.791938 5.283265 7.165771 9.308200 2.826725 36 H 4.061824 5.508580 6.980813 11.058174 2.766535 37 H 3.260288 6.386795 7.984136 10.143987 3.501833 38 H 3.774988 1.925953 4.058721 9.687453 1.934130 39 H 5.269808 3.571327 4.975137 11.512405 2.705360 40 H 7.581442 6.068694 5.778679 15.052822 4.731482 41 H 7.577020 5.328202 5.871603 13.982719 4.713250 42 H 6.389101 3.228093 2.150899 12.839185 4.010020 43 H 3.357817 7.328761 8.678647 7.750391 5.835051 44 H 7.087627 2.103157 2.149015 11.834653 4.960985 45 H 4.105937 8.283294 9.911602 5.634558 7.129696 46 H 2.443910 5.723291 7.881198 5.656883 4.807869 47 H 5.843632 9.667247 11.442206 3.490778 8.910949 48 H 4.841601 7.608316 9.757078 3.495431 7.210157 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550334 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694231 8.339662 6.602516 4.730932 27 C 5.215051 5.789276 7.050689 5.375179 4.117688 28 C 7.360032 7.817316 9.441145 7.677026 5.977576 29 C 6.577042 7.055038 8.319611 6.646163 5.503326 30 C 7.541239 7.980812 9.438546 7.701966 6.306681 31 C 8.915674 9.301363 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718023 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927142 6.401560 5.615644 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358107 6.878762 8.610595 6.908362 4.862723 46 H 4.558425 5.182087 6.200677 4.615566 3.706008 47 H 8.301079 8.724027 10.427187 8.651735 6.875908 48 H 7.039290 7.481979 8.566457 6.976547 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755282 4.310222 6.809761 4.518633 4.996293 22 C 6.656195 7.297198 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799710 1.470285 9.264697 9.168526 25 C 4.894756 4.354073 7.237854 5.569224 5.086683 26 C 9.127490 9.159554 2.511587 10.493207 10.524665 27 C 8.107853 7.575963 2.480669 9.411101 8.948713 28 C 10.321219 10.152113 3.780704 11.679794 11.530569 29 C 9.427917 8.743512 3.760705 10.714183 10.106059 30 C 10.462556 9.972272 4.273897 11.786860 11.347205 31 C 11.807376 11.189344 5.703207 13.117344 12.554711 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893014 4.128593 4.767424 4.172085 5.124042 35 H 4.569121 3.844840 4.088379 5.589675 4.998899 36 H 3.378500 2.996092 5.344812 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866589 8.649622 1.083376 3.410834 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681445 4.797781 7.083156 4.371903 5.362606 43 H 7.574302 8.336877 2.219292 8.914750 9.587477 44 H 5.783229 4.907161 7.943568 6.353986 5.546868 45 H 9.253766 9.553600 2.745244 10.621344 10.892348 46 H 7.341392 6.612887 2.665625 8.600286 7.974756 47 H 11.254625 11.183739 4.657330 12.621736 12.560746 48 H 9.765420 8.823582 4.628496 10.997366 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065771 8.848587 0.000000 24 C 7.792452 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630089 7.918541 0.000000 26 C 8.851393 3.032193 11.106277 1.402987 9.050917 27 C 7.930075 3.775238 9.758719 1.402678 7.698226 28 C 9.879666 4.415258 12.209359 2.425239 9.864277 29 C 9.060524 4.958137 10.992453 2.425382 8.634672 30 C 9.979899 5.222073 12.164122 2.803842 9.679813 31 C 11.201511 6.627848 13.434238 4.233171 10.750003 32 H 4.947332 4.214904 4.833762 5.688160 6.037778 33 H 3.205688 3.820984 6.133927 4.623979 3.869279 34 H 2.649135 4.593442 5.115244 6.025270 4.136433 35 H 6.397497 4.862027 5.743173 4.889226 6.516801 36 H 6.149958 5.780855 4.329905 6.392616 6.577043 37 H 7.006401 4.633979 5.940664 5.357949 7.590262 38 H 3.680799 5.665396 5.137792 5.606098 3.147279 39 H 4.697099 7.280221 3.374801 7.422250 4.300537 40 H 5.026392 8.506839 2.162106 9.978846 6.313532 41 H 5.784523 9.435141 2.144341 9.843347 5.558589 42 H 1.081201 6.936456 5.155689 8.182326 3.147903 43 H 7.607424 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481638 6.222728 8.482690 1.081334 45 H 9.022662 2.737011 11.352030 2.164309 9.449699 46 H 7.309950 4.035903 8.850437 2.145745 6.970406 47 H 10.742418 5.077365 13.201401 3.408886 10.787375 48 H 9.372480 5.899546 11.143877 3.409092 8.716687 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392071 33 H 5.716626 4.913643 6.811580 6.150900 7.004309 34 H 7.061220 6.471587 8.276101 7.777667 8.598579 35 H 6.222050 4.681332 7.161932 5.866668 7.015297 36 H 7.683682 6.360634 8.741672 7.599563 8.710865 37 H 6.510947 5.556111 7.609407 6.806619 7.744245 38 H 6.936646 5.244640 7.785594 6.317964 7.521585 39 H 8.811551 7.019141 9.696231 8.094235 9.382617 40 H 11.148404 10.234063 12.384024 11.564574 12.581120 41 H 11.224395 9.493880 12.157797 10.573596 11.867257 42 H 9.172668 8.482696 10.282027 9.669647 10.513952 43 H 2.926503 4.321256 4.262384 5.322706 5.304156 44 H 9.613608 8.111346 10.314284 8.924565 10.002774 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320151 3.263547 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585391 3.458180 3.474123 39 H 10.530979 4.299394 4.528266 4.585514 3.528660 40 H 13.938369 4.494637 6.149186 4.652194 6.463426 41 H 13.012006 5.787590 6.604601 6.125179 5.557259 42 H 11.782198 4.908984 3.592257 2.550534 6.832417 43 H 6.639450 5.148675 4.663678 5.376072 5.918428 44 H 10.974775 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843814 5.922743 7.083109 6.687639 46 H 4.600573 5.566149 4.424470 5.963700 3.823709 47 H 2.673619 8.956552 7.701480 9.117142 8.181560 48 H 2.675608 8.044565 6.640957 8.301169 6.083943 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685589 2.431615 0.000000 40 H 4.968737 6.161685 6.061821 4.950633 0.000000 41 H 4.505101 6.273832 4.788154 2.502344 4.298725 42 H 6.416381 7.182850 4.510508 5.360219 4.660049 43 H 6.816811 5.595017 6.660494 8.341606 9.345372 44 H 7.260884 8.336727 3.672704 4.689563 7.132965 45 H 7.995269 6.722459 7.465093 9.317529 11.187425 46 H 5.528226 4.943679 4.332783 5.999788 9.475936 47 H 9.728067 8.523232 8.816527 10.754362 13.287982 48 H 7.844806 7.220416 6.403080 8.068143 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601266 0.000000 44 H 5.831088 4.164493 9.289953 0.000000 45 H 11.663237 9.220885 2.266873 10.095235 0.000000 46 H 8.473798 7.927301 4.788888 7.359007 4.295807 47 H 13.209492 11.097369 4.713986 11.244252 2.455381 48 H 10.516984 10.071887 6.344089 8.886219 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708073290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2527 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1366 248. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000235 -0.000001424 -0.000000976 2 9 0.000000152 -0.000001111 -0.000000275 3 9 -0.000000122 0.000000404 -0.000000062 4 8 -0.000000049 0.000000551 0.000000229 5 7 -0.000000242 -0.000000372 0.000001416 6 7 -0.000000019 -0.000000089 -0.000000576 7 7 -0.000000109 0.000000136 0.000001538 8 7 -0.000000112 -0.000000688 0.000002404 9 7 -0.000000256 0.000001251 0.000000001 10 6 -0.000000022 -0.000000071 0.000000091 11 6 0.000000073 -0.000000170 -0.000000729 12 6 0.000000080 -0.000000654 0.000000556 13 6 -0.000000053 0.000000121 -0.000000140 14 6 0.000000048 0.000000421 -0.000001275 15 6 0.000000244 -0.000000369 -0.000000707 16 6 0.000000109 -0.000000446 -0.000000059 17 6 -0.000000100 0.000000779 0.000000190 18 6 0.000000022 -0.000000499 -0.000000732 19 6 0.000000017 -0.000000371 -0.000000159 20 6 -0.000000144 0.000000891 0.000000138 21 6 0.000000001 -0.000000891 0.000001677 22 6 0.000000221 -0.000001133 -0.000000735 23 6 0.000000075 0.000000353 -0.000000039 24 6 0.000000142 -0.000000105 -0.000000467 25 6 -0.000000192 0.000000103 0.000002222 26 6 0.000000198 -0.000000406 -0.000000630 27 6 -0.000000075 0.000000635 -0.000000415 28 6 -0.000000050 -0.000000117 -0.000000455 29 6 -0.000000075 0.000000964 -0.000000160 30 6 -0.000000053 0.000000637 -0.000000307 31 6 -0.000000035 0.000001012 -0.000000176 32 1 0.000000203 -0.000000618 -0.000000915 33 1 0.000000048 -0.000000626 0.000000633 34 1 0.000000095 -0.000001132 0.000000397 35 1 -0.000000031 0.000000890 -0.000001064 36 1 0.000000035 0.000000645 -0.000001252 37 1 0.000000105 0.000000309 -0.000001794 38 1 -0.000000181 0.000000722 0.000000781 39 1 -0.000000191 0.000001204 0.000000279 40 1 0.000000136 -0.000000812 -0.000000266 41 1 -0.000000208 0.000001413 0.000000236 42 1 0.000000075 -0.000001334 0.000001457 43 1 0.000000310 -0.000001574 -0.000000880 44 1 -0.000000300 0.000000496 0.000002631 45 1 0.000000204 -0.000000966 -0.000000824 46 1 -0.000000095 0.000000879 -0.000000227 47 1 0.000000107 -0.000000355 -0.000000571 48 1 -0.000000221 0.000001518 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002631 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000033 Search for a local minimum. Step number 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 19 105 DE= -1.32D-11 DEPred=-4.47D-12 R= 2.95D+00 Trust test= 2.95D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00108 0.00226 0.00297 0.00351 0.00534 Eigenvalues --- 0.00589 0.00962 0.01293 0.01442 0.01490 Eigenvalues --- 0.01799 0.01927 0.01978 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02164 0.02175 Eigenvalues --- 0.02187 0.02196 0.02202 0.02228 0.02238 Eigenvalues --- 0.02247 0.02265 0.02269 0.02296 0.02450 Eigenvalues --- 0.02479 0.02521 0.02623 0.02887 0.03882 Eigenvalues --- 0.04864 0.04929 0.05518 0.05612 0.05684 Eigenvalues --- 0.05694 0.05855 0.06207 0.06545 0.06713 Eigenvalues --- 0.06927 0.08262 0.08359 0.09356 0.12414 Eigenvalues --- 0.14741 0.14922 0.15472 0.15982 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16022 Eigenvalues --- 0.16068 0.16099 0.16211 0.16918 0.17651 Eigenvalues --- 0.17812 0.18719 0.20349 0.22038 0.22244 Eigenvalues --- 0.22736 0.22947 0.23318 0.24035 0.24102 Eigenvalues --- 0.24438 0.24695 0.24902 0.24977 0.25059 Eigenvalues --- 0.25198 0.25806 0.25849 0.26428 0.27152 Eigenvalues --- 0.27465 0.28486 0.29472 0.30327 0.30950 Eigenvalues --- 0.32369 0.33124 0.33659 0.34444 0.34499 Eigenvalues --- 0.34545 0.34609 0.34815 0.35087 0.35263 Eigenvalues --- 0.35398 0.35433 0.35492 0.35521 0.35542 Eigenvalues --- 0.35591 0.35687 0.35732 0.36045 0.36091 Eigenvalues --- 0.36276 0.41408 0.42080 0.42489 0.42865 Eigenvalues --- 0.43083 0.44643 0.45086 0.45664 0.46331 Eigenvalues --- 0.46676 0.47214 0.47545 0.47596 0.47795 Eigenvalues --- 0.48472 0.49027 0.49821 0.50113 0.52880 Eigenvalues --- 0.53332 0.54664 0.55710 0.56708 0.60938 Eigenvalues --- 0.63824 0.67619 1.26650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.52164568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07719165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 0.00000 0.00000 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0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.469958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730740 2.573133 2 9 0 -3.567917 -1.090240 1.752926 3 9 0 -7.014344 -1.105427 -1.411765 4 8 0 -0.869917 0.259129 -1.274022 5 7 0 -2.106314 2.040716 0.703493 6 7 0 1.543504 -1.027869 0.242231 7 7 0 -1.797470 2.734078 -0.414073 8 7 0 -3.462449 3.760848 0.708614 9 7 0 8.630865 0.988176 -1.660704 10 6 0 -1.555183 -0.221012 -0.146503 11 6 0 -0.890257 -1.574975 0.260686 12 6 0 -1.417053 0.802583 1.005381 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804274 -2.529796 -0.933125 15 6 0 0.472517 -1.397054 0.874953 16 6 0 -3.968320 -0.881656 0.476786 17 6 0 -3.517372 -0.273623 -1.770358 18 6 0 2.644713 -0.978635 1.067315 19 6 0 -5.305811 -1.104437 0.193771 20 6 0 -4.851173 -0.484624 -2.106000 21 6 0 -3.101100 2.664934 1.355281 22 6 0 2.396620 -1.327549 2.372468 23 6 0 -5.725533 -0.896828 -1.112151 24 6 0 3.938129 -0.566814 0.502322 25 6 0 -2.640857 3.753589 -0.366369 26 6 0 5.121910 -0.608959 1.254161 27 6 0 3.997762 -0.117128 -0.824981 28 6 0 6.328517 -0.209916 0.703459 29 6 0 5.199929 0.283601 -1.386364 30 6 0 6.375439 0.240829 -0.624074 31 6 0 7.618772 0.652812 -1.196244 32 1 0 -1.537148 -2.017064 1.025082 33 1 0 -0.355842 1.022712 1.147680 34 1 0 -1.831619 0.413282 1.935272 35 1 0 -0.144039 -2.117002 -1.697073 36 1 0 -1.793256 -2.690962 -1.369771 37 1 0 -0.407316 -3.496444 -0.612100 38 1 0 -1.048430 1.217803 -1.335566 39 1 0 -2.809544 0.040329 -2.529202 40 1 0 -5.992639 -1.428046 0.966589 41 1 0 -5.212715 -0.335067 -3.117055 42 1 0 -3.517952 2.295142 2.281825 43 1 0 3.079458 -1.364555 3.209119 44 1 0 -2.653878 4.514886 -1.134184 45 1 0 5.107751 -0.963752 2.279585 46 1 0 3.082851 -0.086551 -1.406099 47 1 0 7.238766 -0.247386 1.292426 48 1 0 5.236093 0.631619 -2.413318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622010 4.273454 6.295631 0.000000 5 N 5.083337 3.611160 6.201716 2.934841 0.000000 6 N 2.562673 5.330358 8.716564 3.127297 4.790631 7 N 5.942561 4.738753 6.553851 2.779431 1.350959 8 N 7.164017 4.963342 6.386908 4.786867 2.190430 9 N 9.355745 12.836782 15.786631 9.536556 11.044650 10 C 3.867711 2.900773 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680100 2.961050 6.388487 2.406320 1.448858 13 C 5.016751 2.372994 4.138292 2.419280 2.917427 14 C 3.915052 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027072 4.300934 16 C 5.226465 1.353649 3.590956 3.737220 3.472566 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400744 5.641020 19 C 6.530435 2.334832 2.344533 4.867328 4.515372 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965342 3.804914 6.098004 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146329 5.865757 23 C 7.491584 3.591850 1.339521 4.993941 5.002446 24 C 3.981114 7.627497 11.131510 5.191810 6.585968 25 C 7.083202 5.367824 6.620444 4.021357 2.089085 26 C 4.708441 8.717424 12.435526 6.561042 7.718240 27 C 4.974111 8.051834 11.071925 4.902806 6.652237 28 C 6.082935 9.990783 13.539130 7.479831 8.729932 29 C 6.292521 9.413697 12.293027 6.070935 7.799753 30 C 6.769717 10.309811 13.480325 7.274473 8.771668 31 C 8.195135 11.699480 14.739944 8.498169 10.005627 32 H 2.771163 2.347932 6.063744 3.303351 4.110103 33 H 3.289643 3.892083 7.444151 2.590747 2.073110 34 H 3.410928 2.304030 6.353721 3.353833 2.059436 35 H 4.378517 4.967864 6.950236 2.520292 5.186507 36 H 4.785723 3.932298 5.456688 3.092695 5.175442 37 H 3.819368 4.623048 7.071723 3.841416 5.939488 38 H 5.213683 4.605829 6.402760 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320669 3.866057 40 H 6.931583 2.571326 2.608550 5.840306 5.215846 41 H 8.354727 5.195418 2.597564 4.754969 5.467234 42 H 5.869559 3.426812 6.118107 4.878676 2.132741 43 H 2.448618 6.810531 11.104259 6.191322 6.690760 44 H 8.018326 6.370895 7.118892 4.616658 3.130240 45 H 4.440945 8.692559 12.672464 7.060884 7.972053 46 H 4.900068 7.430985 10.148473 3.970052 5.991918 47 H 6.784564 10.849279 14.532723 8.520209 9.639128 48 H 7.115456 9.891055 12.413446 6.222548 8.100062 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943262 2.255401 0.000000 9 N 7.610275 10.646710 12.631295 0.000000 10 C 3.225522 2.977055 4.497121 10.368728 0.000000 11 C 2.494566 4.454916 5.940355 10.045558 1.562417 12 C 3.563404 2.426982 3.608746 10.397265 1.547147 13 C 4.669057 3.428178 4.405813 11.816224 1.535060 14 C 3.024782 5.381842 7.023774 10.095908 2.552082 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518749 4.310423 4.675734 12.915285 2.578404 17 C 5.498351 3.720731 4.735533 12.214083 2.547520 18 C 1.376899 5.975930 7.738785 6.866182 4.436945 19 C 6.849914 5.235659 5.228197 14.214395 3.868260 20 C 6.833827 4.748448 5.279644 13.569553 3.843523 21 C 6.037219 2.198828 1.322792 12.228928 3.601930 22 C 2.314201 6.469314 7.936553 7.777845 4.815225 23 C 7.395297 5.394485 5.489142 14.490007 4.333707 24 C 2.452437 6.680776 8.575533 5.396151 5.542295 25 C 6.382916 1.324001 1.353016 11.677951 4.126074 26 C 3.742255 7.863633 9.648007 4.833224 6.833442 27 C 2.826972 6.471702 8.546657 4.835885 5.595205 28 C 4.876282 8.714794 10.565510 3.510769 7.929393 29 C 4.212092 7.477552 9.566450 3.513262 6.886467 30 C 5.070274 8.547329 10.533310 2.592311 7.958401 31 C 6.465507 9.675178 11.665411 1.162981 9.275073 32 H 3.328931 4.971146 6.098459 10.937706 2.144467 33 H 2.938066 2.728762 4.164273 9.415366 2.158745 34 H 4.041628 3.302527 3.920522 11.078137 2.193748 35 H 2.791937 5.283266 7.165772 9.308190 2.826725 36 H 4.061822 5.508578 6.980812 11.058165 2.766535 37 H 3.260283 6.386795 7.984135 10.143969 3.501833 38 H 3.774997 1.925955 4.058724 9.687476 1.934129 39 H 5.269812 3.571323 4.975138 11.512414 2.705360 40 H 7.581443 6.068686 5.778671 15.052829 4.731482 41 H 7.577023 5.328194 5.871600 13.982726 4.713250 42 H 6.389106 3.228093 2.150899 12.839215 4.010021 43 H 3.357817 7.328762 8.678642 7.750396 5.835048 44 H 7.087641 2.103157 2.149015 11.834709 4.960985 45 H 4.105945 8.283226 9.911515 5.634557 7.129675 46 H 2.443903 5.723426 7.881335 5.656883 4.807913 47 H 5.843635 9.667204 11.442149 3.490778 8.910935 48 H 4.841596 7.608438 9.757211 3.495431 7.210191 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674546 4.435596 5.908066 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854417 5.825693 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577170 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527988 24 C 4.938430 5.550342 7.042417 5.329559 3.583102 25 C 5.643704 3.476756 4.235510 6.570782 6.145169 26 C 6.169791 6.694204 8.339654 6.602537 4.730935 27 C 5.215047 5.789327 7.050708 5.375148 4.117686 28 C 7.360035 7.817299 9.441141 7.677041 5.977578 29 C 6.577039 7.055086 8.319630 6.646133 5.503325 30 C 7.541239 7.980829 9.438554 7.701958 6.306682 31 C 8.915674 9.301382 10.737041 9.008104 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141395 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177056 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093033 3.441906 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405894 2.741523 3.777045 3.746619 39 H 3.751846 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090500 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927145 6.401560 5.615643 43 H 4.949361 5.456332 7.194785 5.796494 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982980 45 H 6.358117 6.878707 8.610580 6.908404 4.862730 46 H 4.558417 5.182175 6.200709 4.615506 3.706003 47 H 8.301084 8.723992 10.427176 8.651761 6.875911 48 H 7.039283 7.482051 8.566484 6.976500 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755280 4.310223 6.809764 4.518630 4.996293 22 C 6.656192 7.297196 1.373577 8.007742 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799714 1.470285 9.264700 9.168530 25 C 4.894749 4.354067 7.237862 5.569215 5.086675 26 C 9.127483 9.159550 2.511588 10.493201 10.524662 27 C 8.107870 7.575979 2.480669 9.411115 8.948726 28 C 10.321214 10.152111 3.780705 11.679791 11.530567 29 C 9.427934 8.743528 3.760706 10.714198 10.106072 30 C 10.462563 9.972279 4.273898 11.786866 11.347211 31 C 11.807384 11.189352 5.703208 13.117351 12.554718 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607655 5.471462 5.750347 34 H 2.893015 4.128595 4.767424 4.172086 5.124043 35 H 4.569121 3.844840 4.088382 5.589675 4.998899 36 H 3.378500 2.996092 5.344813 4.159298 3.841980 37 H 4.550115 4.626077 4.298219 5.510570 5.572312 38 H 4.027171 2.917031 4.923158 5.084974 4.237060 39 H 3.350937 1.084173 6.612272 3.867353 2.150098 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681446 4.797785 7.083155 4.371905 5.362610 43 H 7.574299 8.336875 2.219293 8.914747 9.587475 44 H 5.783221 4.907154 7.943578 6.353975 5.546858 45 H 9.253750 9.553590 2.745246 10.621332 10.892341 46 H 7.341421 6.612914 2.665625 8.600309 7.974777 47 H 11.254614 11.183731 4.657330 12.621727 12.560741 48 H 9.765445 8.823605 4.628496 10.997387 10.153491 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065770 8.848585 0.000000 24 C 7.792463 2.540160 9.803153 0.000000 25 C 2.088318 7.661290 5.630079 7.918558 0.000000 26 C 8.851355 3.032191 11.106273 1.402987 9.050883 27 C 7.930147 3.775242 9.758732 1.402679 7.698314 28 C 9.879640 4.415258 12.209357 2.425239 9.864257 29 C 9.060598 4.958141 10.992466 2.425383 8.634763 30 C 9.979926 5.222076 12.164128 2.803843 9.679850 31 C 11.201543 6.627850 13.434244 4.233172 10.750046 32 H 4.947331 4.214903 4.833763 5.688160 6.037777 33 H 3.205687 3.820979 6.133926 4.623988 3.869280 34 H 2.649134 4.593434 5.115246 6.025274 4.136432 35 H 6.397498 4.862032 5.743173 4.889225 6.516802 36 H 6.149958 5.780857 4.329905 6.392615 6.577042 37 H 7.006400 4.633985 5.940664 5.357944 7.590262 38 H 3.680802 5.665395 5.137788 5.606109 3.147281 39 H 4.697102 7.280220 3.374801 7.422254 4.300535 40 H 5.026387 8.506836 2.162106 9.978849 6.313522 41 H 5.784524 9.435140 2.144341 9.843350 5.558582 42 H 1.081200 6.936445 5.155692 8.182332 3.147903 43 H 7.607417 1.080565 9.819369 2.949653 8.467675 44 H 3.133651 8.481638 6.222716 8.482711 1.081334 45 H 9.022579 2.737007 11.352022 2.164310 9.449620 46 H 7.310071 4.035908 8.850457 2.145745 6.970549 47 H 10.742364 5.077364 13.201394 3.408886 10.787324 48 H 9.372592 5.899550 11.143896 3.409092 8.716825 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516404 8.392069 33 H 5.716594 4.913704 6.811560 6.150956 7.004327 34 H 7.061193 6.471631 8.276083 7.777708 8.598593 35 H 6.222073 4.681298 7.161948 5.866637 7.015290 36 H 7.683702 6.360606 8.741686 7.599535 8.710858 37 H 6.510978 5.556060 7.609428 6.806572 7.744232 38 H 6.936630 5.244691 7.785585 6.318014 7.521604 39 H 8.811548 7.019158 9.696230 8.094252 9.382624 40 H 11.148398 10.234077 12.384020 11.564588 12.581125 41 H 11.224394 9.493891 12.157796 10.573608 11.867263 42 H 9.172628 8.482761 10.281998 9.669713 10.513973 43 H 2.926499 4.321263 4.262383 5.322714 5.304160 44 H 9.613576 8.111440 10.314266 8.924665 10.002816 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320173 3.263549 0.000000 34 H 9.958597 2.611846 1.780344 0.000000 35 H 8.257356 3.059554 4.242085 4.737530 0.000000 36 H 9.989855 2.501010 4.711167 4.534435 1.776647 37 H 9.054040 2.479002 4.849974 4.878904 1.774639 38 H 8.686715 4.034336 2.585391 3.458181 3.474123 39 H 10.530987 4.299394 4.528266 4.585516 3.528659 40 H 13.938376 4.494637 6.149186 4.652195 6.463426 41 H 13.012012 5.787591 6.604600 6.125181 5.557258 42 H 11.782225 4.908983 3.592256 2.550533 6.832418 43 H 6.639455 5.148673 4.663675 5.376065 5.918431 44 H 10.974826 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843824 5.922677 7.083053 6.687683 46 H 4.600573 5.566140 4.424575 5.963775 3.823639 47 H 2.673619 8.956556 7.701440 9.117106 8.181588 48 H 2.675608 8.044557 6.641039 8.301232 6.083892 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685589 2.431612 0.000000 40 H 4.968737 6.161685 6.061818 4.950633 0.000000 41 H 4.505102 6.273832 4.788150 2.502343 4.298725 42 H 6.416382 7.182850 4.510511 5.360224 4.660049 43 H 6.816812 5.595021 6.660495 8.341605 9.345368 44 H 7.260882 8.336727 3.672707 4.689559 7.132953 45 H 7.995309 6.722525 7.465056 9.317520 11.187412 46 H 5.528173 4.943589 4.332874 5.999815 9.475958 47 H 9.728093 8.523272 8.816504 10.754356 13.287972 48 H 7.844761 7.220343 6.403154 8.068168 11.905898 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480480 7.601255 0.000000 44 H 5.831077 4.164493 9.289954 0.000000 45 H 11.663233 9.220800 2.266859 10.095156 0.000000 46 H 8.473815 7.927411 4.788897 7.359159 4.295808 47 H 13.209489 11.097312 4.713982 11.244202 2.455379 48 H 10.517001 10.071989 6.344098 8.886370 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704009248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000195 -0.000001210 -0.000000973 2 9 0.000000150 -0.000001101 -0.000000339 3 9 -0.000000051 0.000000416 -0.000000033 4 8 -0.000000151 0.000000658 0.000000159 5 7 0.000000065 -0.000000717 0.000001272 6 7 0.000000222 0.000000043 -0.000000630 7 7 -0.000000179 0.000000167 0.000001716 8 7 -0.000000070 -0.000000303 0.000002122 9 7 -0.000000073 0.000001320 -0.000000074 10 6 0.000000081 0.000000021 0.000000129 11 6 0.000000079 -0.000000172 -0.000000681 12 6 0.000000019 -0.000000554 0.000000567 13 6 -0.000000031 0.000000104 -0.000000008 14 6 0.000000063 0.000000422 -0.000001251 15 6 0.000000027 -0.000000615 -0.000000648 16 6 -0.000000004 -0.000000488 -0.000000051 17 6 -0.000000102 0.000000772 0.000000149 18 6 0.000000096 -0.000000427 -0.000000639 19 6 0.000000128 -0.000000345 -0.000000133 20 6 -0.000000205 0.000000870 0.000000151 21 6 0.000000057 -0.000000950 0.000001645 22 6 0.000000303 -0.000001238 -0.000000877 23 6 -0.000000013 0.000000334 -0.000000082 24 6 -0.000000012 -0.000000065 -0.000000604 25 6 -0.000000382 0.000000091 0.000002298 26 6 0.000000118 -0.000000467 -0.000000636 27 6 -0.000000056 0.000000631 -0.000000237 28 6 0.000000124 -0.000000089 -0.000000534 29 6 -0.000000115 0.000000986 -0.000000124 30 6 -0.000000032 0.000000632 -0.000000300 31 6 -0.000000285 0.000000929 -0.000000066 32 1 0.000000158 -0.000000624 -0.000000932 33 1 0.000000002 -0.000000632 0.000000633 34 1 0.000000120 -0.000001150 0.000000390 35 1 -0.000000014 0.000000907 -0.000001086 36 1 0.000000018 0.000000647 -0.000001263 37 1 0.000000109 0.000000303 -0.000001773 38 1 -0.000000115 0.000000607 0.000000804 39 1 -0.000000158 0.000001208 0.000000271 40 1 0.000000128 -0.000000804 -0.000000302 41 1 -0.000000211 0.000001411 0.000000240 42 1 -0.000000004 -0.000001422 0.000001593 43 1 0.000000282 -0.000001580 -0.000000925 44 1 -0.000000279 0.000000436 0.000002669 45 1 0.000000197 -0.000001019 -0.000000827 46 1 -0.000000083 0.000000898 -0.000000200 47 1 0.000000092 -0.000000371 -0.000000611 48 1 -0.000000208 0.000001533 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000043 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 19 106 DE= 5.68D-11 DEPred=-1.47D-11 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00122 0.00275 0.00288 0.00357 0.00524 Eigenvalues --- 0.00578 0.00964 0.01288 0.01438 0.01489 Eigenvalues --- 0.01799 0.01925 0.01969 0.02055 0.02063 Eigenvalues --- 0.02126 0.02131 0.02151 0.02163 0.02175 Eigenvalues --- 0.02187 0.02194 0.02202 0.02228 0.02239 Eigenvalues --- 0.02246 0.02265 0.02269 0.02295 0.02456 Eigenvalues --- 0.02481 0.02528 0.02624 0.02886 0.03878 Eigenvalues --- 0.04836 0.04915 0.05509 0.05608 0.05681 Eigenvalues --- 0.05693 0.05854 0.06214 0.06540 0.06700 Eigenvalues --- 0.06913 0.08250 0.08353 0.09346 0.12340 Eigenvalues --- 0.14586 0.14815 0.15456 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16022 Eigenvalues --- 0.16069 0.16089 0.16208 0.16906 0.17629 Eigenvalues --- 0.17814 0.18713 0.20289 0.22032 0.22251 Eigenvalues --- 0.22735 0.22926 0.23284 0.23995 0.24096 Eigenvalues --- 0.24401 0.24682 0.24896 0.24977 0.25058 Eigenvalues --- 0.25204 0.25792 0.25849 0.26408 0.27142 Eigenvalues --- 0.27411 0.28493 0.29469 0.30251 0.30911 Eigenvalues --- 0.32321 0.33102 0.33660 0.34445 0.34494 Eigenvalues --- 0.34541 0.34594 0.34806 0.35051 0.35250 Eigenvalues --- 0.35397 0.35434 0.35485 0.35516 0.35534 Eigenvalues --- 0.35585 0.35678 0.35725 0.36050 0.36092 Eigenvalues --- 0.36267 0.41363 0.42052 0.42448 0.42861 Eigenvalues --- 0.43039 0.44571 0.45067 0.45648 0.46305 Eigenvalues --- 0.46659 0.47096 0.47537 0.47594 0.47701 Eigenvalues --- 0.48465 0.49001 0.49650 0.50104 0.52744 Eigenvalues --- 0.53307 0.54616 0.55610 0.56713 0.60928 Eigenvalues --- 0.63711 0.67596 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.50441499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21605085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 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D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.289335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730738 2.573143 2 9 0 -3.567917 -1.090223 1.752935 3 9 0 -7.014346 -1.105434 -1.411754 4 8 0 -0.869916 0.259110 -1.274028 5 7 0 -2.106303 2.040719 0.703470 6 7 0 1.543500 -1.027871 0.242238 7 7 0 -1.797453 2.734071 -0.414100 8 7 0 -3.462430 3.760858 0.708573 9 7 0 8.630850 0.988215 -1.660695 10 6 0 -1.555182 -0.221019 -0.146504 11 6 0 -0.890260 -1.574980 0.260698 12 6 0 -1.417048 0.802586 1.005371 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804279 -2.529812 -0.933103 15 6 0 0.472515 -1.397056 0.874964 16 6 0 -3.968321 -0.881651 0.476793 17 6 0 -3.517372 -0.273642 -1.770357 18 6 0 2.644711 -0.978638 1.067320 19 6 0 -5.305812 -1.104432 0.193781 20 6 0 -4.851173 -0.484643 -2.105997 21 6 0 -3.101088 2.664948 1.355250 22 6 0 2.396622 -1.327551 2.372474 23 6 0 -5.725534 -0.896835 -1.112144 24 6 0 3.938125 -0.566814 0.502326 25 6 0 -2.640836 3.753586 -0.366408 26 6 0 5.121922 -0.609045 1.254134 27 6 0 3.997739 -0.117036 -0.824947 28 6 0 6.328526 -0.209992 0.703433 29 6 0 5.199903 0.283703 -1.386329 30 6 0 6.375430 0.240849 -0.624067 31 6 0 7.618759 0.652842 -1.196236 32 1 0 -1.537152 -2.017060 1.025098 33 1 0 -0.355836 1.022712 1.147668 34 1 0 -1.831616 0.413295 1.935265 35 1 0 -0.144042 -2.117026 -1.697055 36 1 0 -1.793261 -2.690980 -1.369749 37 1 0 -0.407323 -3.496458 -0.612069 38 1 0 -1.048423 1.217784 -1.335579 39 1 0 -2.809544 0.040302 -2.529204 40 1 0 -5.992641 -1.428032 0.966602 41 1 0 -5.212715 -0.335095 -3.117053 42 1 0 -3.517945 2.295165 2.281796 43 1 0 3.079461 -1.364549 3.209124 44 1 0 -2.653851 4.514876 -1.134230 45 1 0 5.107777 -0.963919 2.279530 46 1 0 3.082816 -0.086397 -1.406043 47 1 0 7.238789 -0.247529 1.292376 48 1 0 5.236053 0.631793 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083344 3.611162 6.201721 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790621 7 N 5.942566 4.738756 6.553860 2.779430 1.350959 8 N 7.164026 4.963347 6.386916 4.786865 2.190430 9 N 9.355743 12.836772 15.786625 9.536544 11.044615 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391586 3.840324 12 C 3.680107 2.961050 6.388488 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113991 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300932 16 C 5.226468 1.353649 3.590956 3.737220 3.472569 17 C 6.256462 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251342 9.972927 4.400743 5.641014 19 C 6.530438 2.334832 2.344533 4.867327 4.515375 20 C 7.399079 4.111548 2.355137 4.134701 4.669569 21 C 5.965352 3.804917 6.098007 4.204674 1.343158 22 C 1.713465 6.001323 10.145740 5.146332 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627494 11.131507 5.191806 6.585955 25 C 7.083208 5.367828 6.620454 4.021355 2.089085 26 C 4.708441 8.717433 12.435528 6.561053 7.718272 27 C 4.974109 8.051815 11.071914 4.902777 6.652165 28 C 6.082935 9.990789 13.539131 7.479839 8.729951 29 C 6.292519 9.413678 12.293016 6.070908 7.799681 30 C 6.769715 10.309803 13.480320 7.274464 8.771641 31 C 8.195133 11.699471 14.739938 8.498158 10.005595 32 H 2.771165 2.347931 6.063742 3.303352 4.110103 33 H 3.289649 3.892083 7.444152 2.590748 2.073110 34 H 3.410936 2.304030 6.353721 3.353833 2.059437 35 H 4.378512 4.967865 6.950237 2.520292 5.186506 36 H 4.785721 3.932300 5.456689 3.092694 5.175443 37 H 3.819361 4.623048 7.071722 3.841416 5.939488 38 H 5.213687 4.605830 6.402764 0.977092 2.440093 39 H 6.464824 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467238 42 H 5.869570 3.426813 6.118105 4.878673 2.132741 43 H 2.448619 6.810534 11.104260 6.191324 6.690762 44 H 8.018331 6.370901 7.118906 4.616656 3.130240 45 H 4.440945 8.692579 12.672470 7.060906 7.972125 46 H 4.900065 7.430953 10.148456 3.970000 5.991797 47 H 6.784565 10.849292 14.532728 8.520224 9.639172 48 H 7.115453 9.891027 12.413430 6.222508 8.099955 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646667 12.631247 0.000000 10 C 3.225518 2.977055 4.497121 10.368717 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397242 1.547147 13 C 4.669054 3.428182 4.405815 11.816214 1.535060 14 C 3.024784 5.381842 7.023774 10.095919 2.552082 15 C 1.297555 4.886784 6.489650 8.870035 2.556954 16 C 5.518747 4.310429 4.675739 12.915276 2.578404 17 C 5.498348 3.720738 4.735536 12.214075 2.547520 18 C 1.376899 5.975922 7.738779 6.866181 4.436943 19 C 6.849911 5.235667 5.228204 14.214387 3.868260 20 C 6.833824 4.748457 5.279649 13.569546 3.843523 21 C 6.037210 2.198828 1.322792 12.228889 3.601929 22 C 2.314201 6.469315 7.936558 7.777842 4.815227 23 C 7.395294 5.394494 5.489149 14.490000 4.333707 24 C 2.452437 6.680759 8.575517 5.396151 5.542290 25 C 6.382903 1.324002 1.353016 11.677901 4.126074 26 C 3.742252 7.863662 9.648045 4.833223 6.833452 27 C 2.826976 6.471619 8.546570 4.835885 5.595179 28 C 4.876279 8.714811 10.565533 3.510769 7.929399 29 C 4.212095 7.477468 9.566360 3.513262 6.886443 30 C 5.070274 8.547295 10.533275 2.592311 7.958391 31 C 6.465507 9.675139 11.665368 1.162981 9.275062 32 H 3.328931 4.971146 6.098460 10.937707 2.144467 33 H 2.938056 2.728760 4.164273 9.415340 2.158744 34 H 4.041622 3.302527 3.920523 11.078116 2.193748 35 H 2.791938 5.283265 7.165771 9.308200 2.826725 36 H 4.061823 5.508580 6.980814 11.058175 2.766535 37 H 3.260288 6.386795 7.984136 10.143988 3.501833 38 H 3.774989 1.925953 4.058721 9.687453 1.934130 39 H 5.269808 3.571328 4.975138 11.512405 2.705359 40 H 7.581441 6.068693 5.778678 15.052821 4.731482 41 H 7.577020 5.328203 5.871605 13.982719 4.713250 42 H 6.389099 3.228093 2.150899 12.839181 4.010020 43 H 3.357817 7.328761 8.678646 7.750391 5.835051 44 H 7.087627 2.103157 2.149015 11.834652 4.960985 45 H 4.105937 8.283295 9.911603 5.634558 7.129696 46 H 2.443910 5.723287 7.881194 5.656883 4.807868 47 H 5.843632 9.667247 11.442206 3.490777 8.910949 48 H 4.841601 7.608312 9.757074 3.495431 7.210156 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435593 5.908064 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741193 4.809447 2.442182 4.683562 6.169301 21 C 4.905384 2.535113 3.622747 6.123514 5.431500 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071928 5.092637 2.798781 5.188200 6.527988 24 C 4.938429 5.550333 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694230 8.339661 6.602515 4.730932 27 C 5.215051 5.789274 7.050688 5.375180 4.117688 28 C 7.360032 7.817314 9.441145 7.677026 5.977576 29 C 6.577042 7.055035 8.319611 6.646163 5.503326 30 C 7.541239 7.980810 9.438546 7.701966 6.306681 31 C 8.915674 9.301361 10.737032 9.008113 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090502 3.427544 5.633995 6.465879 41 H 5.624068 5.718023 3.427586 5.387089 7.027503 42 H 5.095840 2.875903 3.927142 6.401559 5.615643 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491719 4.459671 5.035293 7.286220 6.982977 45 H 6.358107 6.878762 8.610595 6.908360 4.862723 46 H 4.558424 5.182083 6.200676 4.615567 3.706007 47 H 8.301079 8.724026 10.427187 8.651735 6.875908 48 H 7.039290 7.481976 8.566456 6.976548 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755282 4.310223 6.809760 4.518633 4.996294 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799710 1.470285 9.264697 9.168526 25 C 4.894755 4.354073 7.237854 5.569223 5.086683 26 C 9.127490 9.159555 2.511587 10.493206 10.524665 27 C 8.107852 7.575963 2.480669 9.411100 8.948713 28 C 10.321218 10.152113 3.780704 11.679794 11.530569 29 C 9.427916 8.743512 3.760705 10.714183 10.106059 30 C 10.462555 9.972272 4.273897 11.786859 11.347205 31 C 11.807375 11.189344 5.703207 13.117343 12.554711 32 H 2.738681 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893014 4.128594 4.767422 4.172086 5.124043 35 H 4.569122 3.844841 4.088379 5.589676 4.998900 36 H 3.378501 2.996092 5.344812 4.159299 3.841980 37 H 4.550115 4.626077 4.298218 5.510570 5.572312 38 H 4.027172 2.917035 4.923153 5.084976 4.237064 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866589 8.649621 1.083376 3.410834 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681445 4.797782 7.083153 4.371903 5.362607 43 H 7.574302 8.336877 2.219292 8.914749 9.587476 44 H 5.783228 4.907161 7.943568 6.353985 5.546868 45 H 9.253766 9.553600 2.745244 10.621343 10.892348 46 H 7.341391 6.612887 2.665624 8.600285 7.974756 47 H 11.254625 11.183739 4.657330 12.621735 12.560746 48 H 9.765419 8.823582 4.628496 10.997366 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792451 2.540159 9.803149 0.000000 25 C 2.088318 7.661292 5.630089 7.918540 0.000000 26 C 8.851392 3.032193 11.106277 1.402987 9.050918 27 C 7.930072 3.775238 9.758719 1.402678 7.698224 28 C 9.879664 4.415259 12.209359 2.425239 9.864277 29 C 9.060521 4.958137 10.992453 2.425382 8.634670 30 C 9.979897 5.222073 12.164122 2.803842 9.679812 31 C 11.201508 6.627848 13.434237 4.233171 10.750001 32 H 4.947332 4.214905 4.833761 5.688161 6.037778 33 H 3.205688 3.820983 6.133927 4.623977 3.869279 34 H 2.649135 4.593440 5.115246 6.025267 4.136433 35 H 6.397497 4.862027 5.743174 4.889225 6.516801 36 H 6.149959 5.780855 4.329906 6.392616 6.577044 37 H 7.006400 4.633979 5.940664 5.357949 7.590262 38 H 3.680799 5.665396 5.137792 5.606099 3.147279 39 H 4.697100 7.280221 3.374801 7.422250 4.300538 40 H 5.026391 8.506838 2.162105 9.978846 6.313531 41 H 5.784525 9.435141 2.144341 9.843347 5.558590 42 H 1.081201 6.936453 5.155690 8.182323 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481638 6.222728 8.482690 1.081334 45 H 9.022662 2.737011 11.352030 2.164309 9.449701 46 H 7.309946 4.035903 8.850436 2.145745 6.970402 47 H 10.742417 5.077366 13.201401 3.408886 10.787376 48 H 9.372476 5.899546 11.143877 3.409092 8.716684 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392071 33 H 5.716625 4.913639 6.811579 6.150896 7.004306 34 H 7.061218 6.471584 8.276099 7.777663 8.598576 35 H 6.222049 4.681333 7.161932 5.866669 7.015297 36 H 7.683682 6.360634 8.741671 7.599563 8.710865 37 H 6.510946 5.556112 7.609407 6.806620 7.744245 38 H 6.936647 5.244639 7.785595 6.317964 7.521585 39 H 8.811551 7.019141 9.696232 8.094236 9.382617 40 H 11.148404 10.234063 12.384023 11.564574 12.581119 41 H 11.224395 9.493880 12.157797 10.573596 11.867257 42 H 9.172666 8.482692 10.282024 9.669643 10.513948 43 H 2.926503 4.321256 4.262384 5.322706 5.304156 44 H 9.613609 8.111344 10.314285 8.924563 10.002773 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320148 3.263548 0.000000 34 H 9.958578 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242083 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054056 2.479002 4.849972 4.878903 1.774639 38 H 8.686693 4.034336 2.585391 3.458180 3.474123 39 H 10.530979 4.299393 4.528266 4.585515 3.528659 40 H 13.938368 4.494636 6.149186 4.652195 6.463427 41 H 13.012006 5.787589 6.604601 6.125181 5.557259 42 H 11.782194 4.908983 3.592257 2.550534 6.832416 43 H 6.639450 5.148675 4.663677 5.376069 5.918428 44 H 10.974774 6.969641 4.762682 5.188529 7.113230 45 H 4.582565 6.843814 5.922743 7.083108 6.687637 46 H 4.600573 5.566149 4.424465 5.963696 3.823710 47 H 2.673618 8.956552 7.701479 9.117140 8.181559 48 H 2.675608 8.044566 6.640952 8.301165 6.083944 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685589 2.431615 0.000000 40 H 4.968739 6.161686 6.061820 4.950633 0.000000 41 H 4.505101 6.273831 4.788153 2.502343 4.298725 42 H 6.416382 7.182850 4.510508 5.360220 4.660049 43 H 6.816811 5.595017 6.660495 8.341606 9.345371 44 H 7.260884 8.336727 3.672704 4.689564 7.132963 45 H 7.995268 6.722457 7.465095 9.317529 11.187424 46 H 5.528227 4.943681 4.332781 5.999787 9.475935 47 H 9.728067 8.523231 8.816528 10.754362 13.287981 48 H 7.844807 7.220418 6.403079 8.068143 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831089 4.164493 9.289953 0.000000 45 H 11.663237 9.220884 2.266874 10.095237 0.000000 46 H 8.473798 7.927297 4.788888 7.359004 4.295807 47 H 13.209492 11.097367 4.713986 11.244253 2.455381 48 H 10.516984 10.071883 6.344089 8.886216 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709184831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2849 2652. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000239 -0.000001523 -0.000001044 2 9 0.000000150 -0.000001116 -0.000000235 3 9 -0.000000150 0.000000399 -0.000000072 4 8 -0.000000029 0.000000504 0.000000205 5 7 -0.000000346 -0.000000290 0.000001442 6 7 -0.000000006 -0.000000125 -0.000000566 7 7 -0.000000107 0.000000130 0.000001444 8 7 -0.000000176 -0.000000769 0.000002405 9 7 -0.000000285 0.000001232 0.000000009 10 6 -0.000000020 -0.000000100 0.000000150 11 6 0.000000069 -0.000000146 -0.000000741 12 6 0.000000121 -0.000000670 0.000000521 13 6 -0.000000053 0.000000126 -0.000000224 14 6 0.000000045 0.000000415 -0.000001290 15 6 0.000000226 -0.000000298 -0.000000640 16 6 0.000000086 -0.000000452 -0.000000050 17 6 -0.000000088 0.000000795 0.000000199 18 6 0.000000043 -0.000000542 -0.000000743 19 6 -0.000000038 -0.000000372 -0.000000199 20 6 -0.000000197 0.000000879 0.000000143 21 6 0.000000047 -0.000000887 0.000001705 22 6 0.000000204 -0.000001051 -0.000000697 23 6 0.000000162 0.000000366 0.000000004 24 6 0.000000155 -0.000000118 -0.000000470 25 6 -0.000000086 0.000000094 0.000002280 26 6 0.000000210 -0.000000377 -0.000000631 27 6 -0.000000084 0.000000625 -0.000000441 28 6 -0.000000101 -0.000000135 -0.000000419 29 6 -0.000000080 0.000000952 -0.000000150 30 6 -0.000000051 0.000000645 -0.000000335 31 6 0.000000011 0.000001038 -0.000000194 32 1 0.000000239 -0.000000624 -0.000000910 33 1 0.000000042 -0.000000610 0.000000644 34 1 0.000000077 -0.000001131 0.000000399 35 1 -0.000000037 0.000000887 -0.000001059 36 1 0.000000036 0.000000651 -0.000001248 37 1 0.000000101 0.000000305 -0.000001799 38 1 -0.000000177 0.000000775 0.000000783 39 1 -0.000000186 0.000001201 0.000000280 40 1 0.000000154 -0.000000814 -0.000000257 41 1 -0.000000204 0.000001414 0.000000232 42 1 0.000000062 -0.000001309 0.000001456 43 1 0.000000316 -0.000001562 -0.000000883 44 1 -0.000000312 0.000000508 0.000002621 45 1 0.000000211 -0.000000962 -0.000000810 46 1 -0.000000080 0.000000882 -0.000000235 47 1 0.000000118 -0.000000357 -0.000000551 48 1 -0.000000230 0.000001518 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000724 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 0.000000048 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 19 107 DE= 1.68D-11 DEPred=-2.29D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00213 0.00301 0.00348 0.00535 Eigenvalues --- 0.00583 0.00972 0.01291 0.01440 0.01490 Eigenvalues --- 0.01800 0.01927 0.01979 0.02055 0.02063 Eigenvalues --- 0.02126 0.02133 0.02157 0.02164 0.02175 Eigenvalues --- 0.02186 0.02196 0.02202 0.02227 0.02237 Eigenvalues --- 0.02246 0.02264 0.02269 0.02297 0.02470 Eigenvalues --- 0.02496 0.02531 0.02624 0.02892 0.03887 Eigenvalues --- 0.04869 0.04941 0.05517 0.05614 0.05686 Eigenvalues --- 0.05697 0.05847 0.06193 0.06525 0.06703 Eigenvalues --- 0.06924 0.08290 0.08356 0.09344 0.12377 Eigenvalues --- 0.14757 0.15000 0.15463 0.15984 0.16001 Eigenvalues --- 0.16002 0.16005 0.16010 0.16013 0.16022 Eigenvalues --- 0.16068 0.16103 0.16212 0.16943 0.17678 Eigenvalues --- 0.17781 0.18717 0.20300 0.22041 0.22271 Eigenvalues --- 0.22766 0.22976 0.23288 0.24004 0.24118 Eigenvalues --- 0.24448 0.24707 0.24918 0.24976 0.25084 Eigenvalues --- 0.25218 0.25791 0.25846 0.26396 0.27173 Eigenvalues --- 0.27418 0.28500 0.29521 0.30365 0.31022 Eigenvalues --- 0.32438 0.33131 0.33804 0.34446 0.34496 Eigenvalues --- 0.34557 0.34593 0.34822 0.35136 0.35290 Eigenvalues --- 0.35397 0.35435 0.35491 0.35526 0.35553 Eigenvalues --- 0.35594 0.35676 0.35741 0.36050 0.36097 Eigenvalues --- 0.36331 0.41418 0.42102 0.42515 0.42866 Eigenvalues --- 0.43138 0.44562 0.45132 0.45677 0.46335 Eigenvalues --- 0.46668 0.47187 0.47540 0.47601 0.47750 Eigenvalues --- 0.48456 0.49079 0.49736 0.50111 0.53017 Eigenvalues --- 0.53330 0.54608 0.55659 0.56743 0.61218 Eigenvalues --- 0.63897 0.67553 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.92402928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51250 0.48750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 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0.00000 0.00000 3.14089 D98 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 -0.00000 -0.00000 -0.00000 3.13815 D101 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 -0.00001 -0.00000 -0.00001 0.01370 D103 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 -0.00001 -0.00000 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.832920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730746 2.573136 2 9 0 -3.567917 -1.090232 1.752932 3 9 0 -7.014347 -1.105427 -1.411756 4 8 0 -0.869917 0.259116 -1.274027 5 7 0 -2.106306 2.040717 0.703479 6 7 0 1.543501 -1.027870 0.242235 7 7 0 -1.797458 2.734073 -0.414091 8 7 0 -3.462432 3.760856 0.708591 9 7 0 8.630855 0.988204 -1.660697 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574980 0.260691 12 6 0 -1.417050 0.802583 1.005374 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529807 -0.933114 15 6 0 0.472515 -1.397058 0.874958 16 6 0 -3.968320 -0.881653 0.476790 17 6 0 -3.517374 -0.273633 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104433 0.193778 20 6 0 -4.851175 -0.484633 -2.105997 21 6 0 -3.101089 2.664944 1.355264 22 6 0 2.396621 -1.327556 2.372470 23 6 0 -5.725535 -0.896830 -1.112145 24 6 0 3.938126 -0.566813 0.502324 25 6 0 -2.640841 3.753588 -0.366392 26 6 0 5.121915 -0.609002 1.254148 27 6 0 3.997749 -0.117079 -0.824963 28 6 0 6.328520 -0.209952 0.703447 29 6 0 5.199914 0.283657 -1.386345 30 6 0 6.375433 0.240844 -0.624069 31 6 0 7.618763 0.652834 -1.196237 32 1 0 -1.537151 -2.017063 1.025090 33 1 0 -0.355838 1.022710 1.147673 34 1 0 -1.831617 0.413288 1.935266 35 1 0 -0.144041 -2.117018 -1.697064 36 1 0 -1.793260 -2.690972 -1.369760 37 1 0 -0.407322 -3.496455 -0.612084 38 1 0 -1.048425 1.217790 -1.335574 39 1 0 -2.809546 0.040314 -2.529203 40 1 0 -5.992640 -1.428037 0.966599 41 1 0 -5.212718 -0.335080 -3.117052 42 1 0 -3.517943 2.295159 2.281809 43 1 0 3.079460 -1.364560 3.209120 44 1 0 -2.653857 4.514881 -1.134211 45 1 0 5.107764 -0.963837 2.279557 46 1 0 3.082832 -0.086471 -1.406069 47 1 0 7.238776 -0.247457 1.292402 48 1 0 5.236071 0.631713 -2.413286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127294 4.790623 7 N 5.942567 4.738756 6.553856 2.779430 1.350959 8 N 7.164026 4.963349 6.386916 4.786866 2.190430 9 N 9.355744 12.836775 15.786628 9.536549 11.044625 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400744 5.641016 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965351 3.804919 6.098007 4.204676 1.343158 22 C 1.713465 6.001321 10.145740 5.146332 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191808 6.585958 25 C 7.083209 5.367829 6.620452 4.021356 2.089085 26 C 4.708441 8.717427 12.435527 6.561048 7.718253 27 C 4.974110 8.051823 11.071920 4.902790 6.652195 28 C 6.082935 9.990784 13.539131 7.479835 8.729937 29 C 6.292520 9.413686 12.293022 6.070920 7.799710 30 C 6.769716 10.309805 13.480323 7.274467 8.771649 31 C 8.195134 11.699474 14.739941 8.498162 10.005604 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289650 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932299 5.456690 3.092693 5.175442 37 H 3.819361 4.623047 7.071723 3.841415 5.939488 38 H 5.213687 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426817 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690764 44 H 8.018332 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692568 12.672467 7.060896 7.972088 46 H 4.900067 7.430968 10.148465 3.970024 5.991851 47 H 6.784564 10.849284 14.532726 8.520216 9.639146 48 H 7.115454 9.891039 12.413439 6.222526 8.100001 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646681 12.631260 0.000000 10 C 3.225519 2.977055 4.497122 10.368720 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397249 1.547147 13 C 4.669055 3.428181 4.405817 11.816218 1.535060 14 C 3.024785 5.381842 7.023775 10.095916 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310427 4.675741 12.915280 2.578405 17 C 5.498350 3.720734 4.735537 12.214079 2.547520 18 C 1.376899 5.975924 7.738779 6.866181 4.436943 19 C 6.849912 5.235664 5.228205 14.214390 3.868260 20 C 6.833826 4.748452 5.279649 13.569550 3.843523 21 C 6.037212 2.198828 1.322792 12.228899 3.601931 22 C 2.314201 6.469316 7.936557 7.777844 4.815227 23 C 7.395296 5.394490 5.489149 14.490003 4.333707 24 C 2.452437 6.680763 8.575520 5.396151 5.542292 25 C 6.382906 1.324002 1.353016 11.677915 4.126075 26 C 3.742254 7.863644 9.648021 4.833224 6.833446 27 C 2.826974 6.471654 8.546605 4.835884 5.595190 28 C 4.876281 8.714798 10.565514 3.510769 7.929395 29 C 4.212093 7.477502 9.566395 3.513262 6.886453 30 C 5.070274 8.547305 10.533283 2.592311 7.958395 31 C 6.465507 9.675151 11.665379 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938058 2.728761 4.164273 9.415348 2.158745 34 H 4.041624 3.302527 3.920523 11.078123 2.193748 35 H 2.791939 5.283265 7.165773 9.308197 2.826725 36 H 4.061824 5.508578 6.980814 11.058172 2.766534 37 H 3.260289 6.386795 7.984137 10.143983 3.501833 38 H 3.774991 1.925953 4.058722 9.687460 1.934130 39 H 5.269810 3.571324 4.975139 11.512409 2.705360 40 H 7.581442 6.068691 5.778679 15.052824 4.731482 41 H 7.577022 5.328198 5.871605 13.982724 4.713250 42 H 6.389100 3.228093 2.150899 12.839189 4.010022 43 H 3.357817 7.328764 8.678645 7.750394 5.835051 44 H 7.087630 2.103157 2.149015 11.834668 4.960986 45 H 4.105941 8.283259 9.911555 5.634558 7.129686 46 H 2.443906 5.723349 7.881256 5.656883 4.807888 47 H 5.843634 9.667222 11.442171 3.490778 8.910941 48 H 4.841598 7.608366 9.757131 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550335 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694215 8.339658 6.602527 4.730933 27 C 5.215049 5.789296 7.050697 5.375166 4.117687 28 C 7.360034 7.817304 9.441142 7.677035 5.977577 29 C 6.577041 7.055056 8.319619 6.646151 5.503325 30 C 7.541239 7.980815 9.438549 7.701965 6.306682 31 C 8.915674 9.301367 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878734 8.610587 6.908383 4.862726 46 H 4.558421 5.182124 6.200692 4.615540 3.706006 47 H 8.301082 8.724007 10.427181 8.651749 6.875909 48 H 7.039287 7.482008 8.566469 6.976527 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809759 4.518635 4.996295 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168528 25 C 4.894754 4.354072 7.237855 5.569222 5.086681 26 C 9.127486 9.159553 2.511587 10.493203 10.524664 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321215 10.152112 3.780704 11.679792 11.530569 29 C 9.427924 8.743520 3.760706 10.714190 10.106066 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807378 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844842 4.088381 5.589677 4.998901 36 H 3.378501 2.996093 5.344813 4.159300 3.841981 37 H 4.550115 4.626078 4.298220 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797785 7.083152 4.371907 5.362610 43 H 7.574301 8.336877 2.219292 8.914748 9.587477 44 H 5.783227 4.907159 7.943570 6.353984 5.546865 45 H 9.253758 9.553595 2.745245 10.621337 10.892345 46 H 7.341405 6.612901 2.665625 8.600297 7.974767 47 H 11.254619 11.183736 4.657330 12.621730 12.560744 48 H 9.765431 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792452 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630086 7.918544 0.000000 26 C 8.851369 3.032192 11.106275 1.402987 9.050896 27 C 7.930103 3.775240 9.758726 1.402679 7.698261 28 C 9.879646 4.415258 12.209358 2.425239 9.864260 29 C 9.060551 4.958139 10.992460 2.425382 8.634707 30 C 9.979903 5.222074 12.164125 2.803843 9.679822 31 C 11.201516 6.627849 13.434241 4.233171 10.750014 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623980 3.869279 34 H 2.649134 4.593439 5.115244 6.025269 4.136432 35 H 6.397499 4.862029 5.743175 4.889227 6.516802 36 H 6.149960 5.780856 4.329907 6.392616 6.577043 37 H 7.006402 4.633981 5.940665 5.357950 7.590262 38 H 3.680800 5.665397 5.137791 5.606102 3.147280 39 H 4.697101 7.280222 3.374801 7.422253 4.300537 40 H 5.026393 8.506837 2.162106 9.978847 6.313530 41 H 5.784525 9.435142 2.144341 9.843350 5.558587 42 H 1.081201 6.936451 5.155693 8.182324 3.147902 43 H 7.607422 1.080565 9.819370 2.949652 8.467677 44 H 3.133651 8.481639 6.222725 8.482695 1.081334 45 H 9.022618 2.737009 11.352026 2.164310 9.449657 46 H 7.310001 4.035906 8.850447 2.145746 6.970467 47 H 10.742385 5.077364 13.201398 3.408886 10.787344 48 H 9.372524 5.899548 11.143887 3.409092 8.716743 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716607 4.913667 6.811566 6.150921 7.004312 34 H 7.061205 6.471604 8.276089 7.777682 8.598581 35 H 6.222062 4.681318 7.161941 5.866656 7.015295 36 H 7.683693 6.360622 8.741680 7.599552 8.710864 37 H 6.510965 5.556091 7.609421 6.806601 7.744243 38 H 6.936637 5.244661 7.785588 6.317984 7.521591 39 H 8.811550 7.019150 9.696231 8.094244 9.382621 40 H 11.148400 10.234069 12.384021 11.564580 12.581121 41 H 11.224395 9.493887 12.157798 10.573603 11.867261 42 H 9.172643 8.482720 10.282006 9.669670 10.513953 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613587 8.111384 10.314268 8.924603 10.002785 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263548 0.000000 34 H 9.958584 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054053 2.479002 4.849973 4.878904 1.774639 38 H 8.686699 4.034336 2.585391 3.458180 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528661 40 H 13.938371 4.494637 6.149186 4.652194 6.463428 41 H 13.012010 5.787591 6.604601 6.125179 5.557261 42 H 11.782201 4.908986 3.592256 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376070 5.918428 44 H 10.974788 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922709 7.083080 6.687660 46 H 4.600573 5.566145 4.424515 5.963732 3.823678 47 H 2.673619 8.956554 7.701457 9.117121 8.181575 48 H 2.675608 8.044562 6.640990 8.301194 6.083922 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968739 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660052 43 H 6.816811 5.595018 6.660496 8.341607 9.345369 44 H 7.260883 8.336728 3.672705 4.689562 7.132962 45 H 7.995289 6.722493 7.465075 9.317526 11.187417 46 H 5.528203 4.943640 4.332823 5.999802 9.475946 47 H 9.728081 8.523255 8.816514 10.754360 13.287976 48 H 7.844787 7.220386 6.403111 8.068155 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831084 4.164493 9.289955 0.000000 45 H 11.663236 9.220840 2.266866 10.095193 0.000000 46 H 8.473808 7.927347 4.788893 7.359072 4.295808 47 H 13.209492 11.097334 4.713984 11.244221 2.455380 48 H 10.516994 10.071927 6.344094 8.886280 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706026887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2136 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000255 -0.000001332 -0.000000933 2 9 0.000000170 -0.000001108 -0.000000293 3 9 -0.000000039 0.000000419 -0.000000043 4 8 -0.000000112 0.000000652 0.000000247 5 7 0.000000063 -0.000000545 0.000001201 6 7 0.000000108 -0.000000051 -0.000000598 7 7 -0.000000214 0.000000141 0.000001721 8 7 -0.000000122 -0.000000431 0.000002195 9 7 -0.000000136 0.000001294 -0.000000047 10 6 0.000000016 0.000000020 0.000000049 11 6 0.000000091 -0.000000175 -0.000000716 12 6 0.000000023 -0.000000584 0.000000583 13 6 -0.000000009 0.000000092 0.000000043 14 6 0.000000051 0.000000449 -0.000001244 15 6 0.000000078 -0.000000487 -0.000000714 16 6 0.000000054 -0.000000455 -0.000000127 17 6 -0.000000119 0.000000775 0.000000137 18 6 0.000000156 -0.000000455 -0.000000629 19 6 0.000000080 -0.000000355 -0.000000163 20 6 -0.000000146 0.000000886 0.000000128 21 6 -0.000000015 -0.000000918 0.000001699 22 6 0.000000238 -0.000001154 -0.000000886 23 6 -0.000000058 0.000000315 -0.000000025 24 6 0.000000000 -0.000000092 -0.000000565 25 6 -0.000000234 0.000000042 0.000002265 26 6 0.000000086 -0.000000448 -0.000000648 27 6 -0.000000046 0.000000617 -0.000000259 28 6 0.000000085 -0.000000095 -0.000000500 29 6 -0.000000163 0.000000973 -0.000000165 30 6 -0.000000069 0.000000621 -0.000000269 31 6 -0.000000122 0.000000981 -0.000000138 32 1 0.000000166 -0.000000629 -0.000000921 33 1 0.000000011 -0.000000644 0.000000620 34 1 0.000000115 -0.000001128 0.000000400 35 1 -0.000000021 0.000000893 -0.000001075 36 1 0.000000021 0.000000637 -0.000001263 37 1 0.000000118 0.000000293 -0.000001787 38 1 -0.000000150 0.000000631 0.000000772 39 1 -0.000000176 0.000001212 0.000000266 40 1 0.000000131 -0.000000804 -0.000000290 41 1 -0.000000206 0.000001411 0.000000239 42 1 0.000000024 -0.000001410 0.000001577 43 1 0.000000282 -0.000001578 -0.000000901 44 1 -0.000000294 0.000000460 0.000002661 45 1 0.000000209 -0.000000999 -0.000000818 46 1 -0.000000085 0.000000896 -0.000000209 47 1 0.000000103 -0.000000369 -0.000000597 48 1 -0.000000199 0.000001535 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000019 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 19 108 DE= -9.55D-12 DEPred=-1.83D-11 R= 5.21D-01 Trust test= 5.21D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00269 0.00286 0.00363 0.00525 Eigenvalues --- 0.00576 0.00969 0.01286 0.01440 0.01488 Eigenvalues --- 0.01799 0.01925 0.01969 0.02055 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02186 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02265 0.02269 0.02295 0.02459 Eigenvalues --- 0.02487 0.02529 0.02625 0.02885 0.03880 Eigenvalues --- 0.04846 0.04925 0.05513 0.05609 0.05678 Eigenvalues --- 0.05694 0.05856 0.06205 0.06520 0.06695 Eigenvalues --- 0.06918 0.08275 0.08350 0.09348 0.12348 Eigenvalues --- 0.14606 0.14887 0.15487 0.15980 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16023 Eigenvalues --- 0.16070 0.16095 0.16205 0.16917 0.17645 Eigenvalues --- 0.17812 0.18701 0.20337 0.22038 0.22240 Eigenvalues --- 0.22736 0.22943 0.23280 0.23988 0.24116 Eigenvalues --- 0.24394 0.24692 0.24899 0.24980 0.25070 Eigenvalues --- 0.25227 0.25790 0.25844 0.26395 0.27134 Eigenvalues --- 0.27394 0.28492 0.29506 0.30303 0.31005 Eigenvalues --- 0.32411 0.33133 0.33747 0.34445 0.34497 Eigenvalues --- 0.34549 0.34581 0.34813 0.35108 0.35251 Eigenvalues --- 0.35398 0.35435 0.35486 0.35524 0.35545 Eigenvalues --- 0.35581 0.35673 0.35738 0.36054 0.36095 Eigenvalues --- 0.36311 0.41381 0.42074 0.42452 0.42869 Eigenvalues --- 0.43047 0.44658 0.45032 0.45651 0.46311 Eigenvalues --- 0.46657 0.47101 0.47534 0.47592 0.47707 Eigenvalues --- 0.48433 0.49044 0.49708 0.50091 0.52787 Eigenvalues --- 0.53272 0.54533 0.55606 0.56710 0.61009 Eigenvalues --- 0.63664 0.67522 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.45591266D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16402366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 -0.00000 -0.00000 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-0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.316940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730741 2.573142 2 9 0 -3.567918 -1.090224 1.752935 3 9 0 -7.014346 -1.105433 -1.411755 4 8 0 -0.869916 0.259110 -1.274027 5 7 0 -2.106304 2.040719 0.703471 6 7 0 1.543500 -1.027871 0.242238 7 7 0 -1.797454 2.734071 -0.414101 8 7 0 -3.462430 3.760859 0.708574 9 7 0 8.630851 0.988215 -1.660695 10 6 0 -1.555182 -0.221019 -0.146504 11 6 0 -0.890259 -1.574980 0.260698 12 6 0 -1.417049 0.802586 1.005372 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804279 -2.529812 -0.933103 15 6 0 0.472515 -1.397056 0.874964 16 6 0 -3.968321 -0.881651 0.476793 17 6 0 -3.517372 -0.273641 -1.770357 18 6 0 2.644712 -0.978638 1.067320 19 6 0 -5.305812 -1.104432 0.193780 20 6 0 -4.851173 -0.484642 -2.105997 21 6 0 -3.101088 2.664949 1.355251 22 6 0 2.396622 -1.327552 2.372473 23 6 0 -5.725534 -0.896835 -1.112144 24 6 0 3.938126 -0.566814 0.502326 25 6 0 -2.640836 3.753586 -0.366407 26 6 0 5.121921 -0.609043 1.254135 27 6 0 3.997739 -0.117038 -0.824948 28 6 0 6.328526 -0.209990 0.703434 29 6 0 5.199904 0.283701 -1.386330 30 6 0 6.375430 0.240849 -0.624067 31 6 0 7.618760 0.652842 -1.196236 32 1 0 -1.537152 -2.017060 1.025098 33 1 0 -0.355837 1.022712 1.147669 34 1 0 -1.831618 0.413295 1.935265 35 1 0 -0.144042 -2.117026 -1.697055 36 1 0 -1.793261 -2.690979 -1.369749 37 1 0 -0.407323 -3.496458 -0.612070 38 1 0 -1.048423 1.217784 -1.335578 39 1 0 -2.809544 0.040303 -2.529204 40 1 0 -5.992641 -1.428032 0.966601 41 1 0 -5.212715 -0.335093 -3.117053 42 1 0 -3.517945 2.295167 2.281797 43 1 0 3.079461 -1.364551 3.209123 44 1 0 -2.653851 4.514876 -1.134230 45 1 0 5.107777 -0.963915 2.279532 46 1 0 3.082817 -0.086400 -1.406044 47 1 0 7.238788 -0.247526 1.292377 48 1 0 5.236054 0.631790 -2.413260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083347 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790622 7 N 5.942568 4.738757 6.553859 2.779430 1.350959 8 N 7.164029 4.963348 6.386916 4.786865 2.190430 9 N 9.355743 12.836773 15.786625 9.536544 11.044616 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680109 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530439 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965355 3.804919 6.098007 4.204675 1.343158 22 C 1.713465 6.001324 10.145740 5.146332 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627494 11.131507 5.191805 6.585956 25 C 7.083211 5.367829 6.620454 4.021355 2.089085 26 C 4.708440 8.717433 12.435528 6.561053 7.718272 27 C 4.974109 8.051816 11.071915 4.902778 6.652167 28 C 6.082935 9.990789 13.539132 7.479838 8.729952 29 C 6.292519 9.413679 12.293016 6.070909 7.799683 30 C 6.769715 10.309804 13.480320 7.274464 8.771642 31 C 8.195133 11.699472 14.739938 8.498158 10.005597 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289652 3.892082 7.444152 2.590749 2.073110 34 H 3.410940 2.304030 6.353720 3.353833 2.059437 35 H 4.378512 4.967865 6.950237 2.520292 5.186506 36 H 4.785720 3.932299 5.456688 3.092694 5.175442 37 H 3.819359 4.623047 7.071722 3.841416 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467237 42 H 5.869574 3.426815 6.118107 4.878674 2.132741 43 H 2.448619 6.810535 11.104261 6.191324 6.690765 44 H 8.018334 6.370901 7.118905 4.616656 3.130240 45 H 4.440944 8.692579 12.672470 7.060905 7.972124 46 H 4.900065 7.430954 10.148456 3.970001 5.991800 47 H 6.784565 10.849293 14.532728 8.520223 9.639172 48 H 7.115453 9.891028 12.413431 6.222509 8.099958 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646669 12.631248 0.000000 10 C 3.225518 2.977055 4.497121 10.368717 0.000000 11 C 2.494565 4.454915 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397243 1.547147 13 C 4.669054 3.428182 4.405816 11.816215 1.535060 14 C 3.024785 5.381842 7.023774 10.095919 2.552082 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675740 12.915277 2.578405 17 C 5.498348 3.720736 4.735536 12.214075 2.547520 18 C 1.376899 5.975923 7.738780 6.866181 4.436943 19 C 6.849912 5.235666 5.228205 14.214388 3.868260 20 C 6.833825 4.748455 5.279649 13.569546 3.843523 21 C 6.037211 2.198828 1.322792 12.228890 3.601930 22 C 2.314201 6.469316 7.936560 7.777842 4.815228 23 C 7.395295 5.394492 5.489149 14.490000 4.333708 24 C 2.452437 6.680760 8.575518 5.396151 5.542291 25 C 6.382903 1.324001 1.353016 11.677902 4.126074 26 C 3.742252 7.863662 9.648045 4.833224 6.833452 27 C 2.826976 6.471622 8.546572 4.835885 5.595180 28 C 4.876279 8.714811 10.565533 3.510769 7.929399 29 C 4.212095 7.477470 9.566362 3.513262 6.886443 30 C 5.070274 8.547297 10.533276 2.592311 7.958392 31 C 6.465507 9.675140 11.665369 1.162981 9.275062 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938057 2.728760 4.164273 9.415342 2.158745 34 H 4.041623 3.302527 3.920523 11.078118 2.193748 35 H 2.791938 5.283265 7.165772 9.308200 2.826725 36 H 4.061824 5.508579 6.980814 11.058175 2.766535 37 H 3.260288 6.386795 7.984136 10.143988 3.501833 38 H 3.774989 1.925953 4.058721 9.687453 1.934130 39 H 5.269808 3.571326 4.975138 11.512405 2.705360 40 H 7.581442 6.068693 5.778680 15.052822 4.731482 41 H 7.577020 5.328201 5.871605 13.982719 4.713250 42 H 6.389100 3.228093 2.150899 12.839182 4.010021 43 H 3.357817 7.328763 8.678648 7.750391 5.835051 44 H 7.087628 2.103157 2.149015 11.834653 4.960985 45 H 4.105937 8.283295 9.911601 5.634558 7.129696 46 H 2.443910 5.723291 7.881197 5.656883 4.807869 47 H 5.843632 9.667247 11.442205 3.490778 8.910949 48 H 4.841601 7.608315 9.757077 3.495431 7.210157 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550334 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570782 6.145167 26 C 6.169787 6.694230 8.339662 6.602516 4.730932 27 C 5.215051 5.789276 7.050689 5.375180 4.117688 28 C 7.360032 7.817315 9.441145 7.677027 5.977576 29 C 6.577042 7.055037 8.319611 6.646163 5.503326 30 C 7.541239 7.980811 9.438546 7.701966 6.306681 31 C 8.915675 9.301362 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624068 5.718023 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927143 6.401561 5.615644 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358107 6.878762 8.610595 6.908362 4.862723 46 H 4.558425 5.182086 6.200677 4.615566 3.706008 47 H 8.301079 8.724026 10.427187 8.651736 6.875908 48 H 7.039290 7.481978 8.566457 6.976547 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755283 4.310223 6.809761 4.518634 4.996294 22 C 6.656195 7.297198 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799710 1.470285 9.264697 9.168526 25 C 4.894755 4.354073 7.237855 5.569223 5.086683 26 C 9.127490 9.159555 2.511587 10.493207 10.524665 27 C 8.107853 7.575964 2.480669 9.411101 8.948714 28 C 10.321218 10.152113 3.780704 11.679794 11.530569 29 C 9.427917 8.743512 3.760705 10.714183 10.106059 30 C 10.462556 9.972272 4.273897 11.786860 11.347206 31 C 11.807376 11.189344 5.703207 13.117344 12.554711 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893014 4.128593 4.767424 4.172085 5.124042 35 H 4.569122 3.844841 4.088379 5.589676 4.998900 36 H 3.378500 2.996092 5.344812 4.159298 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917035 4.923153 5.084976 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681447 4.797783 7.083155 4.371905 5.362608 43 H 7.574302 8.336877 2.219292 8.914750 9.587477 44 H 5.783228 4.907160 7.943569 6.353985 5.546867 45 H 9.253766 9.553600 2.745244 10.621343 10.892348 46 H 7.341392 6.612888 2.665625 8.600286 7.974756 47 H 11.254625 11.183739 4.657330 12.621735 12.560746 48 H 9.765420 8.823582 4.628496 10.997366 10.153472 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792451 2.540159 9.803150 0.000000 25 C 2.088318 7.661294 5.630088 7.918541 0.000000 26 C 8.851391 3.032193 11.106277 1.402987 9.050917 27 C 7.930074 3.775238 9.758720 1.402678 7.698226 28 C 9.879664 4.415258 12.209359 2.425239 9.864277 29 C 9.060523 4.958137 10.992453 2.425382 8.634672 30 C 9.979898 5.222073 12.164122 2.803842 9.679813 31 C 11.201509 6.627848 13.434238 4.233171 10.750002 32 H 4.947333 4.214904 4.833762 5.688160 6.037778 33 H 3.205687 3.820984 6.133927 4.623979 3.869279 34 H 2.649135 4.593442 5.115245 6.025269 4.136432 35 H 6.397498 4.862027 5.743173 4.889226 6.516801 36 H 6.149959 5.780855 4.329905 6.392616 6.577043 37 H 7.006401 4.633979 5.940663 5.357949 7.590262 38 H 3.680799 5.665397 5.137791 5.606099 3.147279 39 H 4.697100 7.280222 3.374801 7.422250 4.300538 40 H 5.026392 8.506839 2.162106 9.978846 6.313531 41 H 5.784525 9.435141 2.144341 9.843347 5.558589 42 H 1.081201 6.936455 5.155692 8.182324 3.147903 43 H 7.607424 1.080565 9.819371 2.949652 8.467677 44 H 3.133651 8.481640 6.222727 8.482691 1.081334 45 H 9.022661 2.737011 11.352030 2.164309 9.449699 46 H 7.309949 4.035903 8.850437 2.145746 6.970405 47 H 10.742416 5.077365 13.201401 3.408886 10.787375 48 H 9.372478 5.899546 11.143877 3.409092 8.716686 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392071 33 H 5.716625 4.913642 6.811579 6.150898 7.004307 34 H 7.061219 6.471586 8.276100 7.777665 8.598578 35 H 6.222050 4.681333 7.161932 5.866669 7.015297 36 H 7.683683 6.360634 8.741672 7.599563 8.710865 37 H 6.510947 5.556111 7.609408 6.806620 7.744246 38 H 6.936646 5.244640 7.785595 6.317965 7.521585 39 H 8.811551 7.019141 9.696232 8.094236 9.382617 40 H 11.148404 10.234063 12.384024 11.564574 12.581119 41 H 11.224395 9.493880 12.157797 10.573597 11.867257 42 H 9.172666 8.482694 10.282024 9.669645 10.513949 43 H 2.926502 4.321256 4.262383 5.322706 5.304156 44 H 9.613609 8.111346 10.314285 8.924565 10.002774 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263548 0.000000 34 H 9.958580 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054057 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585391 3.458180 3.474123 39 H 10.530979 4.299394 4.528266 4.585514 3.528660 40 H 13.938369 4.494637 6.149186 4.652194 6.463427 41 H 13.012006 5.787590 6.604601 6.125180 5.557259 42 H 11.782195 4.908985 3.592257 2.550534 6.832417 43 H 6.639450 5.148675 4.663679 5.376072 5.918427 44 H 10.974775 6.969642 4.762682 5.188529 7.113230 45 H 4.582565 6.843814 5.922743 7.083108 6.687639 46 H 4.600573 5.566149 4.424469 5.963699 3.823709 47 H 2.673619 8.956552 7.701480 9.117141 8.181560 48 H 2.675608 8.044565 6.640955 8.301168 6.083944 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685589 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502344 4.298725 42 H 6.416382 7.182851 4.510509 5.360221 4.660051 43 H 6.816811 5.595017 6.660496 8.341606 9.345372 44 H 7.260883 8.336727 3.672704 4.689563 7.132963 45 H 7.995269 6.722460 7.465094 9.317529 11.187424 46 H 5.528227 4.943680 4.332783 5.999788 9.475936 47 H 9.728068 8.523233 8.816528 10.754362 13.287981 48 H 7.844806 7.220417 6.403080 8.068144 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601266 0.000000 44 H 5.831087 4.164493 9.289955 0.000000 45 H 11.663237 9.220883 2.266873 10.095236 0.000000 46 H 8.473798 7.927300 4.788888 7.359007 4.295807 47 H 13.209492 11.097367 4.713986 11.244252 2.455381 48 H 10.516985 10.071885 6.344089 8.886219 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707916874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2278 2115. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2337 2190. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000236 -0.000001391 -0.000000961 2 9 0.000000161 -0.000001114 -0.000000253 3 9 -0.000000105 0.000000407 -0.000000058 4 8 -0.000000065 0.000000554 0.000000226 5 7 -0.000000237 -0.000000372 0.000001411 6 7 -0.000000006 -0.000000069 -0.000000585 7 7 -0.000000099 0.000000152 0.000001557 8 7 -0.000000110 -0.000000672 0.000002426 9 7 -0.000000247 0.000001253 -0.000000002 10 6 -0.000000012 -0.000000075 0.000000094 11 6 0.000000070 -0.000000163 -0.000000732 12 6 0.000000075 -0.000000665 0.000000557 13 6 -0.000000038 0.000000123 -0.000000118 14 6 0.000000049 0.000000429 -0.000001267 15 6 0.000000228 -0.000000407 -0.000000719 16 6 0.000000087 -0.000000445 -0.000000093 17 6 -0.000000108 0.000000778 0.000000179 18 6 0.000000039 -0.000000483 -0.000000725 19 6 0.000000003 -0.000000368 -0.000000184 20 6 -0.000000151 0.000000887 0.000000148 21 6 -0.000000013 -0.000000901 0.000001681 22 6 0.000000216 -0.000001160 -0.000000742 23 6 0.000000074 0.000000347 -0.000000019 24 6 0.000000139 -0.000000098 -0.000000477 25 6 -0.000000194 0.000000080 0.000002187 26 6 0.000000180 -0.000000410 -0.000000635 27 6 -0.000000075 0.000000628 -0.000000386 28 6 -0.000000040 -0.000000114 -0.000000461 29 6 -0.000000077 0.000000964 -0.000000167 30 6 -0.000000057 0.000000633 -0.000000299 31 6 -0.000000036 0.000001014 -0.000000176 32 1 0.000000196 -0.000000620 -0.000000913 33 1 0.000000049 -0.000000627 0.000000633 34 1 0.000000099 -0.000001133 0.000000399 35 1 -0.000000030 0.000000889 -0.000001066 36 1 0.000000034 0.000000644 -0.000001253 37 1 0.000000108 0.000000307 -0.000001794 38 1 -0.000000172 0.000000722 0.000000777 39 1 -0.000000189 0.000001205 0.000000278 40 1 0.000000143 -0.000000809 -0.000000271 41 1 -0.000000206 0.000001413 0.000000238 42 1 0.000000078 -0.000001337 0.000001453 43 1 0.000000306 -0.000001575 -0.000000882 44 1 -0.000000301 0.000000503 0.000002628 45 1 0.000000205 -0.000000966 -0.000000824 46 1 -0.000000098 0.000000879 -0.000000229 47 1 0.000000107 -0.000000354 -0.000000574 48 1 -0.000000218 0.000001518 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002628 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000031 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 19 109 DE= -3.37D-11 DEPred=-4.32D-12 R= 7.80D+00 Trust test= 7.80D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00227 0.00306 0.00352 0.00532 Eigenvalues --- 0.00587 0.00967 0.01297 0.01443 0.01491 Eigenvalues --- 0.01799 0.01928 0.01965 0.02055 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02265 0.02269 0.02296 0.02477 Eigenvalues --- 0.02480 0.02534 0.02624 0.02886 0.03881 Eigenvalues --- 0.04859 0.04931 0.05517 0.05609 0.05679 Eigenvalues --- 0.05697 0.05847 0.06199 0.06514 0.06735 Eigenvalues --- 0.06916 0.08280 0.08377 0.09350 0.12368 Eigenvalues --- 0.14697 0.14885 0.15468 0.15981 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16023 Eigenvalues --- 0.16070 0.16096 0.16209 0.16937 0.17669 Eigenvalues --- 0.17799 0.18682 0.20200 0.22039 0.22258 Eigenvalues --- 0.22750 0.22948 0.23297 0.23991 0.24100 Eigenvalues --- 0.24441 0.24696 0.24914 0.24979 0.25071 Eigenvalues --- 0.25233 0.25777 0.25842 0.26398 0.27146 Eigenvalues --- 0.27411 0.28479 0.29508 0.30348 0.31024 Eigenvalues --- 0.32425 0.33120 0.33779 0.34445 0.34497 Eigenvalues --- 0.34554 0.34592 0.34813 0.35081 0.35244 Eigenvalues --- 0.35398 0.35436 0.35486 0.35523 0.35543 Eigenvalues --- 0.35587 0.35681 0.35741 0.36043 0.36095 Eigenvalues --- 0.36310 0.41394 0.42082 0.42482 0.42867 Eigenvalues --- 0.43102 0.44668 0.45051 0.45669 0.46330 Eigenvalues --- 0.46657 0.47116 0.47538 0.47599 0.47702 Eigenvalues --- 0.48436 0.49023 0.49702 0.50091 0.52860 Eigenvalues --- 0.53290 0.54611 0.55686 0.56727 0.61037 Eigenvalues --- 0.63805 0.67535 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.35307167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08595943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -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 0.000309 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.374856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730742 2.573133 2 9 0 -3.567917 -1.090237 1.752927 3 9 0 -7.014344 -1.105426 -1.411764 4 8 0 -0.869917 0.259128 -1.274022 5 7 0 -2.106313 2.040716 0.703492 6 7 0 1.543504 -1.027868 0.242231 7 7 0 -1.797469 2.734078 -0.414074 8 7 0 -3.462449 3.760847 0.708612 9 7 0 8.630864 0.988178 -1.660704 10 6 0 -1.555183 -0.221012 -0.146503 11 6 0 -0.890257 -1.574976 0.260686 12 6 0 -1.417052 0.802583 1.005381 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804275 -2.529797 -0.933123 15 6 0 0.472517 -1.397055 0.874954 16 6 0 -3.968320 -0.881654 0.476786 17 6 0 -3.517372 -0.273625 -1.770358 18 6 0 2.644713 -0.978635 1.067315 19 6 0 -5.305811 -1.104436 0.193772 20 6 0 -4.851173 -0.484625 -2.106000 21 6 0 -3.101100 2.664934 1.355279 22 6 0 2.396621 -1.327551 2.372468 23 6 0 -5.725533 -0.896828 -1.112151 24 6 0 3.938129 -0.566814 0.502323 25 6 0 -2.640857 3.753588 -0.366371 26 6 0 5.121910 -0.608962 1.254160 27 6 0 3.997761 -0.117124 -0.824979 28 6 0 6.328517 -0.209918 0.703458 29 6 0 5.199928 0.283606 -1.386363 30 6 0 6.375439 0.240831 -0.624073 31 6 0 7.618771 0.652814 -1.196243 32 1 0 -1.537148 -2.017064 1.025083 33 1 0 -0.355841 1.022712 1.147679 34 1 0 -1.831617 0.413282 1.935272 35 1 0 -0.144039 -2.117003 -1.697072 36 1 0 -1.793257 -2.690962 -1.369770 37 1 0 -0.407317 -3.496445 -0.612099 38 1 0 -1.048430 1.217802 -1.335567 39 1 0 -2.809544 0.040327 -2.529202 40 1 0 -5.992639 -1.428043 0.966590 41 1 0 -5.212714 -0.335069 -3.117055 42 1 0 -3.517952 2.295142 2.281823 43 1 0 3.079459 -1.364558 3.209118 44 1 0 -2.653878 4.514885 -1.134187 45 1 0 5.107752 -0.963758 2.279583 46 1 0 3.082850 -0.086545 -1.406096 47 1 0 7.238767 -0.247391 1.292424 48 1 0 5.236091 0.631626 -2.413316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083338 3.611159 6.201717 2.934841 0.000000 6 N 2.562674 5.330358 8.716564 3.127297 4.790630 7 N 5.942562 4.738752 6.553851 2.779432 1.350959 8 N 7.164019 4.963339 6.386906 4.786867 2.190430 9 N 9.355745 12.836781 15.786631 9.536555 11.044648 10 C 3.867712 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680101 2.961049 6.388487 2.406320 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917427 14 C 3.915051 4.113991 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300934 16 C 5.226465 1.353649 3.590956 3.737220 3.472566 17 C 6.256460 3.617036 3.612381 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400744 5.641019 19 C 6.530436 2.334832 2.344533 4.867328 4.515371 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965343 3.804911 6.098002 4.204676 1.343158 22 C 1.713465 6.001321 10.145739 5.146329 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627497 11.131510 5.191810 6.585967 25 C 7.083203 5.367822 6.620443 4.021357 2.089085 26 C 4.708441 8.717424 12.435526 6.561042 7.718241 27 C 4.974111 8.051834 11.071925 4.902804 6.652234 28 C 6.082935 9.990783 13.539130 7.479832 8.729932 29 C 6.292521 9.413697 12.293026 6.070933 7.799749 30 C 6.769717 10.309811 13.480325 7.274472 8.771666 31 C 8.195135 11.699480 14.739943 8.498168 10.005625 32 H 2.771163 2.347933 6.063744 3.303351 4.110103 33 H 3.289645 3.892083 7.444151 2.590747 2.073110 34 H 3.410928 2.304030 6.353722 3.353833 2.059436 35 H 4.378516 4.967866 6.950237 2.520292 5.186507 36 H 4.785723 3.932299 5.456688 3.092694 5.175442 37 H 3.819366 4.623049 7.071722 3.841416 5.939488 38 H 5.213684 4.605828 6.402760 0.977092 2.440096 39 H 6.464822 4.493321 4.499085 2.320669 3.866058 40 H 6.931584 2.571326 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869560 3.426809 6.118105 4.878675 2.132741 43 H 2.448618 6.810532 11.104259 6.191322 6.690761 44 H 8.018328 6.370893 7.118891 4.616658 3.130240 45 H 4.440945 8.692560 12.672464 7.060885 7.972055 46 H 4.900068 7.430984 10.148472 3.970050 5.991912 47 H 6.784564 10.849280 14.532723 8.520209 9.639129 48 H 7.115456 9.891054 12.413445 6.222546 8.100057 6 7 8 9 10 6 N 0.000000 7 N 5.073961 0.000000 8 N 6.943261 2.255401 0.000000 9 N 7.610275 10.646708 12.631294 0.000000 10 C 3.225522 2.977055 4.497120 10.368727 0.000000 11 C 2.494566 4.454916 5.940355 10.045558 1.562417 12 C 3.563403 2.426982 3.608746 10.397263 1.547147 13 C 4.669057 3.428178 4.405812 11.816223 1.535060 14 C 3.024783 5.381842 7.023773 10.095909 2.552082 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518749 4.310423 4.675732 12.915285 2.578404 17 C 5.498351 3.720732 4.735532 12.214083 2.547520 18 C 1.376899 5.975930 7.738785 6.866182 4.436944 19 C 6.849914 5.235659 5.228194 14.214395 3.868260 20 C 6.833827 4.748449 5.279643 13.569553 3.843523 21 C 6.037218 2.198828 1.322792 12.228926 3.601929 22 C 2.314201 6.469315 7.936555 7.777845 4.815225 23 C 7.395297 5.394485 5.489140 14.490007 4.333707 24 C 2.452437 6.680775 8.575533 5.396151 5.542295 25 C 6.382915 1.324001 1.353016 11.677949 4.126073 26 C 3.742255 7.863633 9.648009 4.833223 6.833442 27 C 2.826972 6.471699 8.546654 4.835885 5.595204 28 C 4.876282 8.714794 10.565511 3.510769 7.929393 29 C 4.212092 7.477548 9.566446 3.513262 6.886466 30 C 5.070274 8.547327 10.533309 2.592311 7.958400 31 C 6.465507 9.675176 11.665410 1.162981 9.275072 32 H 3.328931 4.971146 6.098458 10.937706 2.144467 33 H 2.938065 2.728761 4.164274 9.415364 2.158745 34 H 4.041627 3.302527 3.920522 11.078135 2.193749 35 H 2.791937 5.283267 7.165772 9.308190 2.826725 36 H 4.061822 5.508578 6.980810 11.058165 2.766535 37 H 3.260284 6.386796 7.984134 10.143971 3.501833 38 H 3.774997 1.925955 4.058723 9.687475 1.934129 39 H 5.269811 3.571324 4.975137 11.512413 2.705360 40 H 7.581444 6.068685 5.778667 15.052829 4.731482 41 H 7.577022 5.328196 5.871599 13.982726 4.713250 42 H 6.389105 3.228093 2.150899 12.839214 4.010020 43 H 3.357817 7.328763 8.678644 7.750396 5.835049 44 H 7.087641 2.103157 2.149015 11.834707 4.960985 45 H 4.105945 8.283228 9.911518 5.634557 7.129676 46 H 2.443903 5.723420 7.881329 5.656883 4.807910 47 H 5.843635 9.667205 11.442152 3.490778 8.910935 48 H 4.841596 7.608432 9.757205 3.495432 7.210189 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836066 4.488341 17 C 3.566565 3.643390 1.396974 3.626592 4.917213 18 C 3.674546 4.435596 5.908066 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905384 2.535112 3.622745 6.123513 5.431500 22 C 3.914640 4.577171 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527988 24 C 4.938430 5.550340 7.042416 5.329559 3.583102 25 C 5.643704 3.476756 4.235509 6.570782 6.145170 26 C 6.169791 6.694205 8.339655 6.602536 4.730935 27 C 5.215047 5.789324 7.050707 5.375149 4.117686 28 C 7.360035 7.817298 9.441140 7.677040 5.977578 29 C 6.577039 7.055083 8.319629 6.646135 5.503325 30 C 7.541239 7.980827 9.438553 7.701959 6.306682 31 C 8.915674 9.301380 10.737040 9.008104 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141395 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116188 35 H 2.164129 4.177056 3.549553 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405894 2.741523 3.777045 3.746619 39 H 3.751845 3.874706 2.129061 3.629615 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465880 41 H 5.624068 5.718023 3.427586 5.387089 7.027504 42 H 5.095840 2.875903 3.927143 6.401559 5.615642 43 H 4.949361 5.456333 7.194785 5.796493 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982980 45 H 6.358117 6.878708 8.610580 6.908403 4.862729 46 H 4.558417 5.182170 6.200707 4.615509 3.706004 47 H 8.301084 8.723992 10.427176 8.651760 6.875911 48 H 7.039284 7.482047 8.566483 6.976502 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755277 4.310222 6.809764 4.518628 4.996292 22 C 6.656193 7.297196 1.373577 8.007743 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799714 1.470285 9.264700 9.168529 25 C 4.894747 4.354067 7.237862 5.569213 5.086675 26 C 9.127483 9.159550 2.511588 10.493201 10.524662 27 C 8.107869 7.575978 2.480669 9.411114 8.948726 28 C 10.321214 10.152111 3.780705 11.679791 11.530567 29 C 9.427933 8.743527 3.760706 10.714197 10.106071 30 C 10.462562 9.972278 4.273898 11.786865 11.347211 31 C 11.807383 11.189351 5.703208 13.117350 12.554717 32 H 2.738682 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893015 4.128595 4.767423 4.172087 5.124044 35 H 4.569122 3.844840 4.088381 5.589676 4.998899 36 H 3.378501 2.996092 5.344813 4.159299 3.841980 37 H 4.550115 4.626076 4.298219 5.510570 5.572312 38 H 4.027170 2.917031 4.923158 5.084973 4.237060 39 H 3.350937 1.084173 6.612272 3.867353 2.150098 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681443 4.797784 7.083155 4.371902 5.362609 43 H 7.574300 8.336876 2.219293 8.914747 9.587475 44 H 5.783219 4.907153 7.943578 6.353973 5.546857 45 H 9.253751 9.553590 2.745246 10.621332 10.892341 46 H 7.341420 6.612913 2.665625 8.600308 7.974776 47 H 11.254615 11.183731 4.657330 12.621727 12.560741 48 H 9.765444 8.823604 4.628496 10.997386 10.153489 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065768 8.848585 0.000000 24 C 7.792462 2.540160 9.803152 0.000000 25 C 2.088318 7.661292 5.630078 7.918558 0.000000 26 C 8.851356 3.032191 11.106273 1.402987 9.050885 27 C 7.930144 3.775242 9.758731 1.402679 7.698310 28 C 9.879641 4.415258 12.209357 2.425239 9.864258 29 C 9.060595 4.958141 10.992465 2.425383 8.634759 30 C 9.979924 5.222075 12.164127 2.803843 9.679848 31 C 11.201541 6.627850 13.434244 4.233172 10.750045 32 H 4.947330 4.214903 4.833763 5.688160 6.037776 33 H 3.205688 3.820980 6.133926 4.623987 3.869280 34 H 2.649134 4.593434 5.115247 6.025272 4.136432 35 H 6.397498 4.862031 5.743173 4.889225 6.516803 36 H 6.149957 5.780857 4.329905 6.392615 6.577041 37 H 7.006399 4.633984 5.940664 5.357945 7.590262 38 H 3.680801 5.665396 5.137788 5.606109 3.147281 39 H 4.697101 7.280220 3.374801 7.422254 4.300535 40 H 5.026384 8.506837 2.162106 9.978849 6.313520 41 H 5.784523 9.435140 2.144341 9.843350 5.558582 42 H 1.081200 6.936446 5.155690 8.182332 3.147903 43 H 7.607419 1.080565 9.819369 2.949653 8.467677 44 H 3.133651 8.481640 6.222715 8.482710 1.081334 45 H 9.022582 2.737007 11.352022 2.164310 9.449623 46 H 7.310066 4.035908 8.850456 2.145745 6.970543 47 H 10.742366 5.077364 13.201394 3.408886 10.787327 48 H 9.372587 5.899550 11.143895 3.409092 8.716819 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516405 8.392070 33 H 5.716595 4.913700 6.811560 6.150952 7.004325 34 H 7.061193 6.471628 8.276082 7.777705 8.598590 35 H 6.222072 4.681300 7.161948 5.866638 7.015290 36 H 7.683701 6.360607 8.741685 7.599536 8.710859 37 H 6.510978 5.556063 7.609428 6.806575 7.744233 38 H 6.936631 5.244689 7.785586 6.318012 7.521603 39 H 8.811547 7.019156 9.696229 8.094251 9.382623 40 H 11.148399 10.234076 12.384020 11.564587 12.581125 41 H 11.224393 9.493891 12.157796 10.573607 11.867262 42 H 9.172629 8.482758 10.281999 9.669710 10.513972 43 H 2.926499 4.321263 4.262383 5.322713 5.304160 44 H 9.613578 8.111437 10.314268 8.924661 10.002815 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320170 3.263549 0.000000 34 H 9.958595 2.611846 1.780344 0.000000 35 H 8.257356 3.059554 4.242085 4.737530 0.000000 36 H 9.989856 2.501010 4.711166 4.534436 1.776647 37 H 9.054041 2.479002 4.849974 4.878903 1.774639 38 H 8.686713 4.034336 2.585391 3.458181 3.474124 39 H 10.530986 4.299394 4.528266 4.585516 3.528658 40 H 13.938375 4.494638 6.149186 4.652196 6.463427 41 H 13.012012 5.787590 6.604600 6.125182 5.557258 42 H 11.782223 4.908981 3.592256 2.550533 6.832417 43 H 6.639455 5.148673 4.663676 5.376065 5.918430 44 H 10.974824 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843824 5.922679 7.083053 6.687681 46 H 4.600573 5.566140 4.424569 5.963770 3.823642 47 H 2.673619 8.956556 7.701440 9.117106 8.181587 48 H 2.675608 8.044558 6.641034 8.301228 6.083894 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136409 4.685588 2.431612 0.000000 40 H 4.968738 6.161686 6.061817 4.950633 0.000000 41 H 4.505101 6.273831 4.788149 2.502343 4.298725 42 H 6.416380 7.182849 4.510511 5.360223 4.660045 43 H 6.816812 5.595020 6.660496 8.341605 9.345369 44 H 7.260881 8.336727 3.672707 4.689559 7.132950 45 H 7.995307 6.722523 7.465058 9.317520 11.187413 46 H 5.528175 4.943593 4.332870 5.999814 9.475957 47 H 9.728092 8.523271 8.816505 10.754355 13.287973 48 H 7.844763 7.220347 6.403151 8.068166 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480480 7.601257 0.000000 44 H 5.831077 4.164493 9.289957 0.000000 45 H 11.663232 9.220803 2.266859 10.095160 0.000000 46 H 8.473814 7.927406 4.788897 7.359153 4.295808 47 H 13.209488 11.097314 4.713982 11.244205 2.455379 48 H 10.517000 10.071985 6.344098 8.886364 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704648516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3405 3189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3126 387. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000211 -0.000001250 -0.000000974 2 9 0.000000158 -0.000001101 -0.000000337 3 9 -0.000000082 0.000000414 -0.000000045 4 8 -0.000000161 0.000000662 0.000000183 5 7 0.000000007 -0.000000644 0.000001253 6 7 0.000000171 -0.000000012 -0.000000590 7 7 -0.000000191 0.000000118 0.000001662 8 7 -0.000000089 -0.000000377 0.000002128 9 7 -0.000000120 0.000001317 -0.000000061 10 6 0.000000079 0.000000022 0.000000108 11 6 0.000000092 -0.000000157 -0.000000690 12 6 0.000000034 -0.000000554 0.000000537 13 6 -0.000000053 0.000000092 0.000000018 14 6 0.000000050 0.000000428 -0.000001245 15 6 0.000000050 -0.000000558 -0.000000692 16 6 0.000000061 -0.000000478 -0.000000072 17 6 -0.000000100 0.000000776 0.000000152 18 6 0.000000120 -0.000000423 -0.000000623 19 6 0.000000083 -0.000000347 -0.000000158 20 6 -0.000000186 0.000000874 0.000000135 21 6 0.000000071 -0.000000904 0.000001661 22 6 0.000000290 -0.000001211 -0.000000877 23 6 0.000000004 0.000000328 -0.000000047 24 6 -0.000000004 -0.000000080 -0.000000598 25 6 -0.000000306 0.000000088 0.000002349 26 6 0.000000120 -0.000000458 -0.000000659 27 6 -0.000000058 0.000000631 -0.000000226 28 6 0.000000099 -0.000000081 -0.000000557 29 6 -0.000000101 0.000000983 -0.000000114 30 6 -0.000000053 0.000000632 -0.000000288 31 6 -0.000000207 0.000000931 -0.000000086 32 1 0.000000154 -0.000000635 -0.000000924 33 1 0.000000007 -0.000000622 0.000000638 34 1 0.000000107 -0.000001152 0.000000395 35 1 -0.000000017 0.000000905 -0.000001079 36 1 0.000000013 0.000000641 -0.000001269 37 1 0.000000114 0.000000297 -0.000001781 38 1 -0.000000106 0.000000616 0.000000804 39 1 -0.000000164 0.000001208 0.000000275 40 1 0.000000134 -0.000000804 -0.000000294 41 1 -0.000000210 0.000001411 0.000000242 42 1 -0.000000012 -0.000001422 0.000001591 43 1 0.000000288 -0.000001573 -0.000000921 44 1 -0.000000286 0.000000434 0.000002673 45 1 0.000000196 -0.000001023 -0.000000816 46 1 -0.000000092 0.000000897 -0.000000207 47 1 0.000000092 -0.000000370 -0.000000609 48 1 -0.000000205 0.000001533 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= 2.41D-11 DEPred=-1.37D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00270 0.00291 0.00357 0.00529 Eigenvalues --- 0.00582 0.00970 0.01281 0.01439 0.01489 Eigenvalues --- 0.01800 0.01926 0.01967 0.02056 0.02063 Eigenvalues --- 0.02126 0.02131 0.02152 0.02163 0.02175 Eigenvalues --- 0.02187 0.02194 0.02202 0.02228 0.02239 Eigenvalues --- 0.02247 0.02265 0.02269 0.02295 0.02471 Eigenvalues --- 0.02480 0.02536 0.02624 0.02887 0.03879 Eigenvalues --- 0.04836 0.04922 0.05513 0.05608 0.05684 Eigenvalues --- 0.05694 0.05851 0.06195 0.06514 0.06704 Eigenvalues --- 0.06900 0.08264 0.08340 0.09347 0.12334 Eigenvalues --- 0.14550 0.14888 0.15423 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16023 Eigenvalues --- 0.16071 0.16097 0.16207 0.16934 0.17633 Eigenvalues --- 0.17788 0.18693 0.20202 0.22038 0.22248 Eigenvalues --- 0.22747 0.22912 0.23283 0.23991 0.24098 Eigenvalues --- 0.24412 0.24702 0.24905 0.24982 0.25073 Eigenvalues --- 0.25236 0.25780 0.25841 0.26410 0.27135 Eigenvalues --- 0.27392 0.28458 0.29512 0.30356 0.30985 Eigenvalues --- 0.32424 0.33113 0.33794 0.34446 0.34496 Eigenvalues --- 0.34554 0.34593 0.34812 0.35091 0.35244 Eigenvalues --- 0.35397 0.35436 0.35485 0.35525 0.35543 Eigenvalues --- 0.35588 0.35678 0.35736 0.36053 0.36100 Eigenvalues --- 0.36318 0.41393 0.42083 0.42466 0.42861 Eigenvalues --- 0.43037 0.44487 0.45059 0.45667 0.46311 Eigenvalues --- 0.46660 0.47112 0.47540 0.47596 0.47732 Eigenvalues --- 0.48430 0.49026 0.49660 0.50079 0.52820 Eigenvalues --- 0.53266 0.54624 0.55616 0.56737 0.61037 Eigenvalues --- 0.63741 0.67479 1.26552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.76606645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26229276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 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A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.963441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730740 2.573142 2 9 0 -3.567917 -1.090225 1.752935 3 9 0 -7.014346 -1.105433 -1.411755 4 8 0 -0.869916 0.259110 -1.274028 5 7 0 -2.106304 2.040719 0.703471 6 7 0 1.543500 -1.027871 0.242238 7 7 0 -1.797455 2.734070 -0.414100 8 7 0 -3.462429 3.760859 0.708576 9 7 0 8.630851 0.988214 -1.660695 10 6 0 -1.555182 -0.221019 -0.146504 11 6 0 -0.890260 -1.574980 0.260697 12 6 0 -1.417049 0.802586 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529812 -0.933104 15 6 0 0.472515 -1.397057 0.874963 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517373 -0.273641 -1.770357 18 6 0 2.644711 -0.978638 1.067320 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851174 -0.484642 -2.105997 21 6 0 -3.101087 2.664949 1.355253 22 6 0 2.396622 -1.327552 2.372473 23 6 0 -5.725534 -0.896835 -1.112144 24 6 0 3.938125 -0.566814 0.502325 25 6 0 -2.640837 3.753587 -0.366406 26 6 0 5.121921 -0.609040 1.254136 27 6 0 3.997740 -0.117041 -0.824949 28 6 0 6.328525 -0.209987 0.703435 29 6 0 5.199905 0.283698 -1.386331 30 6 0 6.375430 0.240848 -0.624067 31 6 0 7.618760 0.652841 -1.196236 32 1 0 -1.537152 -2.017060 1.025097 33 1 0 -0.355837 1.022712 1.147669 34 1 0 -1.831617 0.413295 1.935265 35 1 0 -0.144042 -2.117026 -1.697056 36 1 0 -1.793261 -2.690979 -1.369750 37 1 0 -0.407323 -3.496458 -0.612071 38 1 0 -1.048424 1.217784 -1.335579 39 1 0 -2.809544 0.040303 -2.529204 40 1 0 -5.992641 -1.428033 0.966601 41 1 0 -5.212716 -0.335093 -3.117053 42 1 0 -3.517942 2.295167 2.281799 43 1 0 3.079461 -1.364551 3.209123 44 1 0 -2.653852 4.514876 -1.134228 45 1 0 5.107775 -0.963909 2.279534 46 1 0 3.082818 -0.086406 -1.406046 47 1 0 7.238787 -0.247520 1.292379 48 1 0 5.236055 0.631784 -2.413262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127293 4.790622 7 N 5.942567 4.738756 6.553858 2.779430 1.350959 8 N 7.164027 4.963349 6.386919 4.786866 2.190430 9 N 9.355743 12.836772 15.786625 9.536545 11.044616 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391586 3.840325 12 C 3.680108 2.961050 6.388488 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300932 16 C 5.226468 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641015 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965352 3.804919 6.098009 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146332 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627494 11.131507 5.191806 6.585956 25 C 7.083209 5.367829 6.620454 4.021355 2.089085 26 C 4.708440 8.717432 12.435528 6.561052 7.718270 27 C 4.974109 8.051816 11.071915 4.902779 6.652169 28 C 6.082935 9.990788 13.539132 7.479838 8.729950 29 C 6.292519 9.413679 12.293017 6.070910 7.799685 30 C 6.769715 10.309803 13.480320 7.274464 8.771642 31 C 8.195133 11.699471 14.739938 8.498159 10.005597 32 H 2.771164 2.347931 6.063742 3.303352 4.110104 33 H 3.289650 3.892082 7.444152 2.590749 2.073110 34 H 3.410938 2.304030 6.353720 3.353833 2.059437 35 H 4.378512 4.967865 6.950237 2.520292 5.186506 36 H 4.785720 3.932299 5.456689 3.092694 5.175443 37 H 3.819360 4.623047 7.071722 3.841416 5.939488 38 H 5.213687 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467237 42 H 5.869571 3.426817 6.118110 4.878675 2.132741 43 H 2.448619 6.810534 11.104260 6.191324 6.690763 44 H 8.018332 6.370901 7.118905 4.616656 3.130240 45 H 4.440945 8.692578 12.672469 7.060905 7.972121 46 H 4.900065 7.430955 10.148457 3.970003 5.991804 47 H 6.784565 10.849291 14.532728 8.520223 9.639169 48 H 7.115453 9.891028 12.413432 6.222510 8.099961 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646670 12.631248 0.000000 10 C 3.225518 2.977055 4.497122 10.368717 0.000000 11 C 2.494565 4.454915 5.940356 10.045559 1.562417 12 C 3.563397 2.426982 3.608746 10.397243 1.547147 13 C 4.669054 3.428181 4.405818 11.816215 1.535060 14 C 3.024785 5.381842 7.023775 10.095919 2.552082 15 C 1.297555 4.886784 6.489650 8.870035 2.556954 16 C 5.518747 4.310428 4.675742 12.915277 2.578404 17 C 5.498349 3.720736 4.735538 12.214076 2.547520 18 C 1.376899 5.975923 7.738778 6.866181 4.436943 19 C 6.849912 5.235665 5.228207 14.214388 3.868260 20 C 6.833825 4.748455 5.279651 13.569547 3.843523 21 C 6.037210 2.198828 1.322792 12.228889 3.601931 22 C 2.314201 6.469316 7.936558 7.777842 4.815228 23 C 7.395295 5.394492 5.489151 14.490000 4.333708 24 C 2.452437 6.680760 8.575517 5.396151 5.542291 25 C 6.382904 1.324002 1.353016 11.677903 4.126074 26 C 3.742252 7.863661 9.648042 4.833223 6.833452 27 C 2.826975 6.471624 8.546574 4.835884 5.595181 28 C 4.876280 8.714810 10.565530 3.510769 7.929399 29 C 4.212094 7.477473 9.566363 3.513262 6.886444 30 C 5.070274 8.547298 10.533275 2.592311 7.958392 31 C 6.465507 9.675141 11.665369 1.162981 9.275063 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938057 2.728761 4.164273 9.415342 2.158745 34 H 4.041623 3.302527 3.920523 11.078118 2.193748 35 H 2.791938 5.283265 7.165772 9.308200 2.826725 36 H 4.061824 5.508579 6.980815 11.058175 2.766535 37 H 3.260288 6.386795 7.984137 10.143988 3.501833 38 H 3.774989 1.925953 4.058722 9.687454 1.934129 39 H 5.269809 3.571326 4.975140 11.512406 2.705360 40 H 7.581441 6.068692 5.778681 15.052822 4.731482 41 H 7.577020 5.328201 5.871607 13.982720 4.713250 42 H 6.389099 3.228093 2.150899 12.839180 4.010021 43 H 3.357817 7.328762 8.678645 7.750391 5.835051 44 H 7.087628 2.103157 2.149015 11.834654 4.960985 45 H 4.105938 8.283292 9.911596 5.634558 7.129695 46 H 2.443910 5.723295 7.881201 5.656883 4.807870 47 H 5.843632 9.667245 11.442201 3.490778 8.910948 48 H 4.841601 7.608320 9.757080 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169301 21 C 4.905385 2.535113 3.622749 6.123515 5.431500 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071928 5.092637 2.798781 5.188200 6.527988 24 C 4.938429 5.550333 7.042413 5.329561 3.583102 25 C 5.643704 3.476756 4.235514 6.570783 6.145167 26 C 6.169787 6.694228 8.339661 6.602517 4.730932 27 C 5.215050 5.789277 7.050690 5.375179 4.117688 28 C 7.360033 7.817313 9.441145 7.677027 5.977576 29 C 6.577042 7.055038 8.319612 6.646162 5.503326 30 C 7.541239 7.980811 9.438546 7.701966 6.306681 31 C 8.915674 9.301362 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116189 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624068 5.718023 3.427586 5.387090 7.027503 42 H 5.095842 2.875903 3.927145 6.401561 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358108 6.878759 8.610594 6.908363 4.862723 46 H 4.558424 5.182089 6.200678 4.615564 3.706007 47 H 8.301079 8.724024 10.427186 8.651737 6.875908 48 H 7.039290 7.481980 8.566458 6.976546 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755285 4.310225 6.809759 4.518636 4.996297 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894755 4.354073 7.237854 5.569224 5.086683 26 C 9.127490 9.159555 2.511587 10.493206 10.524665 27 C 8.107853 7.575964 2.480669 9.411101 8.948714 28 C 10.321218 10.152113 3.780704 11.679794 11.530569 29 C 9.427917 8.743513 3.760705 10.714184 10.106060 30 C 10.462556 9.972273 4.273897 11.786860 11.347206 31 C 11.807376 11.189345 5.703207 13.117344 12.554711 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607651 5.471462 5.750348 34 H 2.893014 4.128593 4.767423 4.172085 5.124042 35 H 4.569122 3.844841 4.088380 5.589676 4.998900 36 H 3.378501 2.996092 5.344813 4.159299 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866589 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681449 4.797785 7.083153 4.371908 5.362611 43 H 7.574302 8.336877 2.219292 8.914749 9.587476 44 H 5.783228 4.907161 7.943569 6.353985 5.546868 45 H 9.253765 9.553600 2.745244 10.621342 10.892348 46 H 7.341393 6.612889 2.665625 8.600287 7.974757 47 H 11.254624 11.183739 4.657330 12.621735 12.560746 48 H 9.765421 8.823583 4.628496 10.997367 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792450 2.540159 9.803150 0.000000 25 C 2.088318 7.661293 5.630089 7.918541 0.000000 26 C 8.851388 3.032193 11.106277 1.402987 9.050915 27 C 7.930075 3.775238 9.758720 1.402678 7.698228 28 C 9.879661 4.415258 12.209359 2.425239 9.864275 29 C 9.060524 4.958137 10.992454 2.425382 8.634674 30 C 9.979897 5.222073 12.164122 2.803842 9.679813 31 C 11.201508 6.627848 13.434238 4.233171 10.750003 32 H 4.947333 4.214905 4.833761 5.688161 6.037778 33 H 3.205687 3.820983 6.133927 4.623978 3.869279 34 H 2.649134 4.593441 5.115245 6.025268 4.136432 35 H 6.397499 4.862028 5.743174 4.889226 6.516802 36 H 6.149960 5.780855 4.329906 6.392616 6.577044 37 H 7.006402 4.633979 5.940664 5.357949 7.590262 38 H 3.680800 5.665397 5.137791 5.606100 3.147279 39 H 4.697102 7.280222 3.374801 7.422251 4.300538 40 H 5.026394 8.506838 2.162106 9.978846 6.313531 41 H 5.784527 9.435141 2.144341 9.843348 5.558590 42 H 1.081201 6.936453 5.155695 8.182322 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481639 6.222727 8.482691 1.081334 45 H 9.022656 2.737011 11.352030 2.164309 9.449696 46 H 7.309952 4.035903 8.850438 2.145745 6.970410 47 H 10.742412 5.077365 13.201400 3.408886 10.787372 48 H 9.372481 5.899546 11.143879 3.409092 8.716691 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137408 8.076996 7.516409 8.392071 33 H 5.716623 4.913643 6.811578 6.150899 7.004307 34 H 7.061217 6.471587 8.276099 7.777666 8.598578 35 H 6.222051 4.681332 7.161933 5.866668 7.015297 36 H 7.683683 6.360633 8.741672 7.599562 8.710865 37 H 6.510948 5.556110 7.609409 6.806619 7.744246 38 H 6.936646 5.244642 7.785595 6.317967 7.521586 39 H 8.811552 7.019142 9.696232 8.094237 9.382618 40 H 11.148403 10.234064 12.384023 11.564574 12.581119 41 H 11.224395 9.493881 12.157797 10.573598 11.867258 42 H 9.172662 8.482695 10.282021 9.669645 10.513948 43 H 2.926502 4.321256 4.262383 5.322706 5.304156 44 H 9.613607 8.111350 10.314283 8.924569 10.002775 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263548 0.000000 34 H 9.958579 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242083 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054057 2.479002 4.849972 4.878903 1.774639 38 H 8.686694 4.034336 2.585391 3.458181 3.474123 39 H 10.530980 4.299393 4.528266 4.585515 3.528660 40 H 13.938369 4.494636 6.149186 4.652194 6.463427 41 H 13.012007 5.787589 6.604601 6.125180 5.557259 42 H 11.782194 4.908985 3.592256 2.550534 6.832418 43 H 6.639450 5.148675 4.663678 5.376071 5.918428 44 H 10.974776 6.969641 4.762682 5.188528 7.113231 45 H 4.582564 6.843815 5.922739 7.083105 6.687640 46 H 4.600573 5.566149 4.424472 5.963701 3.823707 47 H 2.673619 8.956552 7.701477 9.117138 8.181561 48 H 2.675608 8.044565 6.640957 8.301169 6.083942 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685589 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788152 2.502343 4.298725 42 H 6.416384 7.182851 4.510510 5.360223 4.660053 43 H 6.816811 5.595017 6.660496 8.341606 9.345371 44 H 7.260884 8.336727 3.672705 4.689563 7.132963 45 H 7.995271 6.722462 7.465093 9.317529 11.187423 46 H 5.528225 4.943677 4.332786 5.999789 9.475936 47 H 9.728069 8.523235 8.816527 10.754362 13.287980 48 H 7.844805 7.220415 6.403083 8.068145 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831088 4.164493 9.289954 0.000000 45 H 11.663237 9.220877 2.266873 10.095232 0.000000 46 H 8.473799 7.927302 4.788889 7.359013 4.295807 47 H 13.209492 11.097362 4.713986 11.244250 2.455381 48 H 10.516986 10.071887 6.344089 8.886224 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707955473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000237 -0.000001448 -0.000001002 2 9 0.000000153 -0.000001114 -0.000000245 3 9 -0.000000125 0.000000403 -0.000000064 4 8 -0.000000063 0.000000547 0.000000210 5 7 -0.000000272 -0.000000353 0.000001454 6 7 0.000000021 -0.000000081 -0.000000592 7 7 -0.000000098 0.000000157 0.000001519 8 7 -0.000000150 -0.000000701 0.000002416 9 7 -0.000000245 0.000001237 -0.000000006 10 6 -0.000000020 -0.000000090 0.000000128 11 6 0.000000066 -0.000000155 -0.000000739 12 6 0.000000087 -0.000000670 0.000000539 13 6 -0.000000040 0.000000128 -0.000000165 14 6 0.000000053 0.000000428 -0.000001278 15 6 0.000000212 -0.000000367 -0.000000662 16 6 0.000000075 -0.000000446 -0.000000085 17 6 -0.000000086 0.000000787 0.000000204 18 6 0.000000043 -0.000000512 -0.000000740 19 6 -0.000000003 -0.000000369 -0.000000183 20 6 -0.000000181 0.000000882 0.000000143 21 6 0.000000017 -0.000000917 0.000001681 22 6 0.000000209 -0.000001110 -0.000000721 23 6 0.000000112 0.000000354 -0.000000007 24 6 0.000000136 -0.000000102 -0.000000487 25 6 -0.000000149 0.000000092 0.000002202 26 6 0.000000173 -0.000000396 -0.000000626 27 6 -0.000000086 0.000000613 -0.000000391 28 6 -0.000000054 -0.000000121 -0.000000434 29 6 -0.000000087 0.000000956 -0.000000167 30 6 -0.000000051 0.000000634 -0.000000321 31 6 -0.000000025 0.000001041 -0.000000179 32 1 0.000000218 -0.000000625 -0.000000911 33 1 0.000000042 -0.000000623 0.000000634 34 1 0.000000097 -0.000001130 0.000000399 35 1 -0.000000035 0.000000886 -0.000001061 36 1 0.000000037 0.000000648 -0.000001249 37 1 0.000000106 0.000000304 -0.000001795 38 1 -0.000000167 0.000000735 0.000000779 39 1 -0.000000186 0.000001204 0.000000275 40 1 0.000000147 -0.000000811 -0.000000270 41 1 -0.000000205 0.000001414 0.000000234 42 1 0.000000072 -0.000001326 0.000001458 43 1 0.000000305 -0.000001570 -0.000000887 44 1 -0.000000306 0.000000509 0.000002622 45 1 0.000000208 -0.000000963 -0.000000821 46 1 -0.000000087 0.000000879 -0.000000229 47 1 0.000000115 -0.000000355 -0.000000565 48 1 -0.000000221 0.000001516 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000038 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 19 111 DE= -1.55D-11 DEPred=-1.96D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00215 0.00324 0.00356 0.00540 Eigenvalues --- 0.00587 0.00968 0.01322 0.01442 0.01491 Eigenvalues --- 0.01799 0.01928 0.01978 0.02055 0.02063 Eigenvalues --- 0.02126 0.02132 0.02156 0.02163 0.02175 Eigenvalues --- 0.02187 0.02196 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02265 0.02269 0.02295 0.02482 Eigenvalues --- 0.02491 0.02545 0.02624 0.02883 0.03882 Eigenvalues --- 0.04870 0.04935 0.05520 0.05608 0.05686 Eigenvalues --- 0.05696 0.05846 0.06209 0.06540 0.06719 Eigenvalues --- 0.06907 0.08275 0.08337 0.09349 0.12395 Eigenvalues --- 0.14697 0.14847 0.15506 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16023 Eigenvalues --- 0.16070 0.16095 0.16202 0.16926 0.17681 Eigenvalues --- 0.17823 0.18712 0.20142 0.22036 0.22260 Eigenvalues --- 0.22741 0.22992 0.23304 0.23981 0.24108 Eigenvalues --- 0.24458 0.24696 0.24923 0.24988 0.25083 Eigenvalues --- 0.25242 0.25775 0.25836 0.26406 0.27153 Eigenvalues --- 0.27372 0.28499 0.29511 0.30287 0.31038 Eigenvalues --- 0.32442 0.33125 0.33819 0.34446 0.34496 Eigenvalues --- 0.34563 0.34576 0.34807 0.35094 0.35246 Eigenvalues --- 0.35398 0.35438 0.35486 0.35524 0.35541 Eigenvalues --- 0.35584 0.35669 0.35748 0.36037 0.36105 Eigenvalues --- 0.36319 0.41383 0.42077 0.42473 0.42863 Eigenvalues --- 0.43124 0.44631 0.45091 0.45666 0.46338 Eigenvalues --- 0.46645 0.47104 0.47540 0.47600 0.47676 Eigenvalues --- 0.48439 0.49028 0.49729 0.50094 0.52856 Eigenvalues --- 0.53305 0.54656 0.55682 0.56737 0.61050 Eigenvalues --- 0.63706 0.67476 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.52464920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52692 0.47308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 -0.00000 0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 -0.00000 0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 -0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 -0.00000 0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 0.00000 2.09787 A84 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 -0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 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3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.395815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730746 2.573136 2 9 0 -3.567917 -1.090231 1.752932 3 9 0 -7.014347 -1.105427 -1.411756 4 8 0 -0.869917 0.259116 -1.274027 5 7 0 -2.106306 2.040717 0.703479 6 7 0 1.543501 -1.027870 0.242235 7 7 0 -1.797459 2.734073 -0.414090 8 7 0 -3.462433 3.760856 0.708591 9 7 0 8.630855 0.988204 -1.660697 10 6 0 -1.555183 -0.221017 -0.146505 11 6 0 -0.890259 -1.574980 0.260692 12 6 0 -1.417050 0.802583 1.005374 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529807 -0.933114 15 6 0 0.472516 -1.397058 0.874958 16 6 0 -3.968320 -0.881653 0.476790 17 6 0 -3.517374 -0.273633 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104433 0.193778 20 6 0 -4.851175 -0.484633 -2.105997 21 6 0 -3.101089 2.664944 1.355264 22 6 0 2.396621 -1.327556 2.372470 23 6 0 -5.725535 -0.896830 -1.112145 24 6 0 3.938126 -0.566813 0.502324 25 6 0 -2.640841 3.753588 -0.366392 26 6 0 5.121915 -0.609002 1.254148 27 6 0 3.997749 -0.117079 -0.824963 28 6 0 6.328520 -0.209952 0.703447 29 6 0 5.199914 0.283657 -1.386345 30 6 0 6.375433 0.240843 -0.624069 31 6 0 7.618763 0.652834 -1.196237 32 1 0 -1.537151 -2.017063 1.025090 33 1 0 -0.355838 1.022710 1.147672 34 1 0 -1.831617 0.413288 1.935266 35 1 0 -0.144041 -2.117018 -1.697064 36 1 0 -1.793260 -2.690972 -1.369760 37 1 0 -0.407322 -3.496454 -0.612084 38 1 0 -1.048425 1.217790 -1.335574 39 1 0 -2.809546 0.040314 -2.529203 40 1 0 -5.992640 -1.428037 0.966599 41 1 0 -5.212718 -0.335080 -3.117052 42 1 0 -3.517943 2.295158 2.281809 43 1 0 3.079460 -1.364560 3.209120 44 1 0 -2.653858 4.514880 -1.134211 45 1 0 5.107764 -0.963837 2.279557 46 1 0 3.082832 -0.086471 -1.406069 47 1 0 7.238776 -0.247457 1.292402 48 1 0 5.236071 0.631713 -2.413286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611162 6.201718 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127294 4.790623 7 N 5.942567 4.738756 6.553856 2.779430 1.350959 8 N 7.164026 4.963348 6.386915 4.786866 2.190430 9 N 9.355744 12.836775 15.786628 9.536549 11.044625 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472568 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400744 5.641016 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965351 3.804919 6.098007 4.204676 1.343158 22 C 1.713465 6.001321 10.145740 5.146332 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191808 6.585958 25 C 7.083209 5.367829 6.620451 4.021356 2.089085 26 C 4.708441 8.717427 12.435527 6.561048 7.718253 27 C 4.974110 8.051823 11.071920 4.902790 6.652196 28 C 6.082935 9.990784 13.539131 7.479835 8.729938 29 C 6.292520 9.413686 12.293022 6.070920 7.799710 30 C 6.769716 10.309805 13.480323 7.274467 8.771649 31 C 8.195134 11.699474 14.739941 8.498162 10.005605 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289650 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932299 5.456690 3.092693 5.175442 37 H 3.819361 4.623047 7.071723 3.841415 5.939488 38 H 5.213687 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426817 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690764 44 H 8.018332 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692568 12.672467 7.060895 7.972088 46 H 4.900067 7.430968 10.148465 3.970024 5.991851 47 H 6.784564 10.849284 14.532726 8.520216 9.639146 48 H 7.115454 9.891039 12.413439 6.222526 8.100001 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646681 12.631260 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397249 1.547147 13 C 4.669055 3.428180 4.405817 11.816218 1.535060 14 C 3.024785 5.381842 7.023775 10.095916 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310427 4.675740 12.915280 2.578405 17 C 5.498350 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975924 7.738779 6.866181 4.436943 19 C 6.849912 5.235664 5.228204 14.214390 3.868260 20 C 6.833826 4.748452 5.279648 13.569550 3.843523 21 C 6.037212 2.198828 1.322792 12.228900 3.601931 22 C 2.314201 6.469316 7.936557 7.777844 4.815227 23 C 7.395296 5.394489 5.489148 14.490003 4.333707 24 C 2.452437 6.680763 8.575520 5.396151 5.542292 25 C 6.382906 1.324002 1.353016 11.677915 4.126074 26 C 3.742254 7.863644 9.648021 4.833224 6.833446 27 C 2.826974 6.471654 8.546606 4.835884 5.595190 28 C 4.876281 8.714798 10.565515 3.510769 7.929395 29 C 4.212093 7.477502 9.566395 3.513262 6.886453 30 C 5.070274 8.547306 10.533284 2.592311 7.958395 31 C 6.465507 9.675151 11.665379 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938058 2.728761 4.164273 9.415348 2.158745 34 H 4.041623 3.302527 3.920523 11.078123 2.193748 35 H 2.791939 5.283265 7.165773 9.308197 2.826725 36 H 4.061824 5.508578 6.980814 11.058172 2.766534 37 H 3.260289 6.386795 7.984137 10.143983 3.501833 38 H 3.774991 1.925953 4.058722 9.687460 1.934130 39 H 5.269810 3.571324 4.975139 11.512409 2.705360 40 H 7.581442 6.068690 5.778678 15.052824 4.731482 41 H 7.577022 5.328198 5.871604 13.982724 4.713250 42 H 6.389100 3.228093 2.150899 12.839190 4.010022 43 H 3.357817 7.328764 8.678646 7.750394 5.835051 44 H 7.087631 2.103157 2.149015 11.834669 4.960986 45 H 4.105941 8.283259 9.911555 5.634558 7.129686 46 H 2.443906 5.723349 7.881256 5.656883 4.807888 47 H 5.843634 9.667222 11.442171 3.490778 8.910941 48 H 4.841598 7.608366 9.757131 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917214 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622749 6.123515 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550335 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694215 8.339658 6.602527 4.730933 27 C 5.215049 5.789296 7.050697 5.375166 4.117687 28 C 7.360034 7.817304 9.441142 7.677035 5.977577 29 C 6.577041 7.055056 8.319619 6.646151 5.503325 30 C 7.541239 7.980816 9.438549 7.701965 6.306682 31 C 8.915674 9.301367 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401562 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878734 8.610587 6.908383 4.862726 46 H 4.558421 5.182124 6.200692 4.615540 3.706006 47 H 8.301082 8.724007 10.427181 8.651749 6.875909 48 H 7.039287 7.482008 8.566469 6.976527 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809760 4.518634 4.996294 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168528 25 C 4.894754 4.354071 7.237855 5.569221 5.086681 26 C 9.127486 9.159553 2.511587 10.493203 10.524664 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321215 10.152112 3.780704 11.679792 11.530568 29 C 9.427924 8.743520 3.760706 10.714190 10.106066 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807378 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844842 4.088381 5.589677 4.998901 36 H 3.378501 2.996093 5.344813 4.159300 3.841981 37 H 4.550115 4.626077 4.298220 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681448 4.797785 7.083153 4.371907 5.362610 43 H 7.574301 8.336877 2.219292 8.914748 9.587477 44 H 5.783227 4.907159 7.943570 6.353983 5.546865 45 H 9.253758 9.553595 2.745245 10.621337 10.892345 46 H 7.341405 6.612901 2.665625 8.600297 7.974767 47 H 11.254619 11.183736 4.657330 12.621730 12.560744 48 H 9.765431 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792452 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630086 7.918544 0.000000 26 C 8.851369 3.032192 11.106275 1.402987 9.050896 27 C 7.930103 3.775240 9.758726 1.402679 7.698261 28 C 9.879647 4.415258 12.209358 2.425239 9.864261 29 C 9.060552 4.958139 10.992460 2.425382 8.634707 30 C 9.979904 5.222074 12.164125 2.803843 9.679822 31 C 11.201517 6.627849 13.434241 4.233171 10.750014 32 H 4.947333 4.214904 4.833762 5.688160 6.037778 33 H 3.205687 3.820982 6.133926 4.623980 3.869279 34 H 2.649134 4.593439 5.115244 6.025269 4.136432 35 H 6.397499 4.862029 5.743175 4.889227 6.516802 36 H 6.149960 5.780856 4.329907 6.392616 6.577043 37 H 7.006402 4.633981 5.940665 5.357950 7.590262 38 H 3.680800 5.665397 5.137791 5.606102 3.147280 39 H 4.697101 7.280222 3.374801 7.422253 4.300537 40 H 5.026392 8.506837 2.162106 9.978847 6.313529 41 H 5.784525 9.435142 2.144341 9.843350 5.558587 42 H 1.081201 6.936451 5.155693 8.182324 3.147902 43 H 7.607422 1.080565 9.819370 2.949652 8.467678 44 H 3.133651 8.481639 6.222724 8.482695 1.081334 45 H 9.022618 2.737009 11.352026 2.164310 9.449657 46 H 7.310001 4.035906 8.850447 2.145746 6.970467 47 H 10.742385 5.077364 13.201397 3.408886 10.787344 48 H 9.372525 5.899548 11.143886 3.409092 8.716743 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716607 4.913667 6.811566 6.150921 7.004312 34 H 7.061204 6.471604 8.276089 7.777682 8.598581 35 H 6.222062 4.681318 7.161941 5.866656 7.015295 36 H 7.683693 6.360622 8.741680 7.599552 8.710864 37 H 6.510965 5.556091 7.609421 6.806601 7.744243 38 H 6.936637 5.244661 7.785588 6.317985 7.521591 39 H 8.811550 7.019150 9.696231 8.094244 9.382621 40 H 11.148400 10.234069 12.384021 11.564580 12.581121 41 H 11.224395 9.493887 12.157798 10.573603 11.867261 42 H 9.172643 8.482720 10.282006 9.669671 10.513954 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613588 8.111384 10.314269 8.924604 10.002786 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263548 0.000000 34 H 9.958584 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054053 2.479002 4.849973 4.878904 1.774639 38 H 8.686700 4.034336 2.585391 3.458181 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528661 40 H 13.938371 4.494637 6.149186 4.652194 6.463428 41 H 13.012010 5.787591 6.604601 6.125179 5.557261 42 H 11.782202 4.908985 3.592256 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376070 5.918428 44 H 10.974789 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922709 7.083080 6.687660 46 H 4.600573 5.566145 4.424515 5.963732 3.823678 47 H 2.673619 8.956554 7.701457 9.117121 8.181575 48 H 2.675608 8.044562 6.640990 8.301194 6.083922 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968739 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660052 43 H 6.816811 5.595018 6.660497 8.341607 9.345369 44 H 7.260883 8.336727 3.672705 4.689562 7.132961 45 H 7.995289 6.722493 7.465075 9.317526 11.187417 46 H 5.528203 4.943640 4.332823 5.999802 9.475946 47 H 9.728081 8.523255 8.816514 10.754359 13.287976 48 H 7.844787 7.220386 6.403112 8.068155 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831084 4.164493 9.289956 0.000000 45 H 11.663236 9.220840 2.266866 10.095194 0.000000 46 H 8.473808 7.927348 4.788893 7.359072 4.295808 47 H 13.209491 11.097335 4.713984 11.244221 2.455380 48 H 10.516994 10.071928 6.344094 8.886281 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706123784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000001339 -0.000000921 2 9 0.000000172 -0.000001109 -0.000000277 3 9 -0.000000047 0.000000418 -0.000000043 4 8 -0.000000113 0.000000638 0.000000250 5 7 -0.000000029 -0.000000465 0.000001236 6 7 0.000000107 -0.000000062 -0.000000611 7 7 -0.000000189 0.000000132 0.000001669 8 7 -0.000000168 -0.000000505 0.000002315 9 7 -0.000000188 0.000001273 -0.000000025 10 6 -0.000000003 0.000000007 0.000000045 11 6 0.000000086 -0.000000189 -0.000000742 12 6 0.000000019 -0.000000594 0.000000581 13 6 -0.000000007 0.000000103 0.000000016 14 6 0.000000055 0.000000454 -0.000001250 15 6 0.000000109 -0.000000467 -0.000000713 16 6 0.000000063 -0.000000450 -0.000000139 17 6 -0.000000111 0.000000772 0.000000153 18 6 0.000000134 -0.000000453 -0.000000658 19 6 0.000000066 -0.000000359 -0.000000162 20 6 -0.000000132 0.000000887 0.000000134 21 6 -0.000000013 -0.000000915 0.000001712 22 6 0.000000239 -0.000001155 -0.000000855 23 6 -0.000000047 0.000000317 -0.000000029 24 6 0.000000055 -0.000000094 -0.000000526 25 6 -0.000000150 0.000000016 0.000002211 26 6 0.000000009 -0.000000464 -0.000000644 27 6 -0.000000097 0.000000593 -0.000000219 28 6 0.000000042 -0.000000164 -0.000000319 29 6 -0.000000296 0.000000983 -0.000000261 30 6 -0.000000141 0.000000602 -0.000000248 31 6 0.000000177 0.000001085 -0.000000272 32 1 0.000000161 -0.000000630 -0.000000913 33 1 0.000000029 -0.000000641 0.000000623 34 1 0.000000116 -0.000001132 0.000000402 35 1 -0.000000027 0.000000889 -0.000001066 36 1 0.000000025 0.000000640 -0.000001259 37 1 0.000000117 0.000000298 -0.000001785 38 1 -0.000000150 0.000000649 0.000000773 39 1 -0.000000184 0.000001208 0.000000270 40 1 0.000000130 -0.000000803 -0.000000289 41 1 -0.000000208 0.000001410 0.000000238 42 1 0.000000041 -0.000001393 0.000001536 43 1 0.000000275 -0.000001576 -0.000000908 44 1 -0.000000300 0.000000484 0.000002642 45 1 0.000000221 -0.000001000 -0.000000850 46 1 -0.000000084 0.000000911 -0.000000211 47 1 0.000000157 -0.000000374 -0.000000597 48 1 -0.000000180 0.000001564 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000036 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 19 112 DE= 1.27D-11 DEPred=-1.40D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00124 0.00280 0.00313 0.00366 0.00522 Eigenvalues --- 0.00574 0.00967 0.01264 0.01444 0.01488 Eigenvalues --- 0.01799 0.01926 0.01968 0.02055 0.02063 Eigenvalues --- 0.02126 0.02133 0.02153 0.02163 0.02175 Eigenvalues --- 0.02186 0.02195 0.02202 0.02227 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02295 0.02473 Eigenvalues --- 0.02479 0.02542 0.02626 0.02886 0.03878 Eigenvalues --- 0.04841 0.04920 0.05514 0.05606 0.05672 Eigenvalues --- 0.05696 0.05856 0.06202 0.06520 0.06700 Eigenvalues --- 0.06900 0.08261 0.08338 0.09343 0.12301 Eigenvalues --- 0.14468 0.14860 0.15396 0.15978 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16024 Eigenvalues --- 0.16071 0.16097 0.16204 0.16937 0.17636 Eigenvalues --- 0.17788 0.18696 0.20253 0.22035 0.22247 Eigenvalues --- 0.22745 0.22865 0.23269 0.23972 0.24085 Eigenvalues --- 0.24394 0.24693 0.24911 0.24986 0.25089 Eigenvalues --- 0.25248 0.25773 0.25838 0.26386 0.27132 Eigenvalues --- 0.27358 0.28443 0.29514 0.30337 0.30955 Eigenvalues --- 0.32397 0.33090 0.33810 0.34446 0.34495 Eigenvalues --- 0.34558 0.34594 0.34808 0.35100 0.35247 Eigenvalues --- 0.35399 0.35437 0.35486 0.35527 0.35541 Eigenvalues --- 0.35580 0.35674 0.35739 0.36042 0.36111 Eigenvalues --- 0.36331 0.41423 0.42145 0.42479 0.42854 Eigenvalues --- 0.43024 0.44424 0.45058 0.45641 0.46366 Eigenvalues --- 0.46657 0.47110 0.47513 0.47591 0.47733 Eigenvalues --- 0.48436 0.49016 0.49708 0.50074 0.52748 Eigenvalues --- 0.53230 0.54631 0.55584 0.56723 0.60993 Eigenvalues --- 0.63713 0.67438 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.99259912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24391198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64882 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 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D47 1.13463 -0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 0.00000 0.00000 0.00000 0.00000 0.05977 D50 1.13461 0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 0.00000 0.00000 0.00000 0.00000 -1.99973 D52 -0.97765 -0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 0.00000 0.00000 2.17120 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02160 D60 -3.11832 0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 0.00000 0.00000 -0.00000 -0.00000 1.93801 D64 -1.23222 0.00000 0.00000 -0.00000 -0.00000 -1.23222 D65 -2.16752 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-3.13602 D102 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12862 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00071 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.364248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730729 2.573147 2 9 0 -3.567919 -1.090217 1.752936 3 9 0 -7.014343 -1.105441 -1.411759 4 8 0 -0.869915 0.259112 -1.274026 5 7 0 -2.106308 2.040721 0.703469 6 7 0 1.543501 -1.027870 0.242240 7 7 0 -1.797461 2.734071 -0.414104 8 7 0 -3.462439 3.760857 0.708570 9 7 0 8.630854 0.988208 -1.660697 10 6 0 -1.555182 -0.221016 -0.146503 11 6 0 -0.890259 -1.574977 0.260702 12 6 0 -1.417050 0.802590 1.005371 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804278 -2.529811 -0.933098 15 6 0 0.472516 -1.397051 0.874967 16 6 0 -3.968321 -0.881649 0.476793 17 6 0 -3.517370 -0.273646 -1.770358 18 6 0 2.644713 -0.978635 1.067322 19 6 0 -5.305811 -1.104432 0.193779 20 6 0 -4.851170 -0.484650 -2.105999 21 6 0 -3.101093 2.664949 1.355249 22 6 0 2.396623 -1.327543 2.372476 23 6 0 -5.725532 -0.896840 -1.112147 24 6 0 3.938127 -0.566814 0.502326 25 6 0 -2.640846 3.753585 -0.366412 26 6 0 5.121927 -0.609068 1.254127 27 6 0 3.997736 -0.117016 -0.824940 28 6 0 6.328532 -0.210016 0.703426 29 6 0 5.199901 0.283722 -1.386323 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618762 0.652837 -1.196238 32 1 0 -1.537151 -2.017056 1.025102 33 1 0 -0.355839 1.022718 1.147668 34 1 0 -1.831617 0.413300 1.935266 35 1 0 -0.144041 -2.117026 -1.697051 36 1 0 -1.793260 -2.690980 -1.369743 37 1 0 -0.407321 -3.496456 -0.612062 38 1 0 -1.048425 1.217785 -1.335580 39 1 0 -2.809541 0.040296 -2.529205 40 1 0 -5.992641 -1.428030 0.966600 41 1 0 -5.212710 -0.335105 -3.117057 42 1 0 -3.517948 2.295167 2.281795 43 1 0 3.079462 -1.364537 3.209127 44 1 0 -2.653863 4.514873 -1.134235 45 1 0 5.107786 -0.963960 2.279516 46 1 0 3.082811 -0.086360 -1.406030 47 1 0 7.238798 -0.247573 1.292362 48 1 0 5.236048 0.631829 -2.413247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622013 4.273454 6.295631 0.000000 5 N 5.083345 3.611158 6.201720 2.934840 0.000000 6 N 2.562674 5.330358 8.716561 3.127293 4.790626 7 N 5.942567 4.738752 6.553857 2.779430 1.350959 8 N 7.164027 4.963340 6.386914 4.786866 2.190430 9 N 9.355743 12.836775 15.786625 9.536546 11.044624 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835581 3.103486 6.365689 2.391586 3.840324 12 C 3.680107 2.961049 6.388489 2.406320 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113991 6.389277 2.810450 5.026271 15 C 1.751724 4.146093 7.833722 3.027072 4.300933 16 C 5.226470 1.353649 3.590956 3.737220 3.472567 17 C 6.256462 3.617036 3.612382 2.745759 3.669770 18 C 2.539317 6.251345 9.972927 4.400743 5.641020 19 C 6.530439 2.334832 2.344533 4.867327 4.515373 20 C 7.399080 4.111548 2.355137 4.134701 4.669569 21 C 5.965352 3.804911 6.098008 4.204675 1.343158 22 C 1.713465 6.001326 10.145740 5.146331 5.865763 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627497 11.131507 5.191806 6.585962 25 C 7.083209 5.367822 6.620451 4.021355 2.089085 26 C 4.708440 8.717439 12.435529 6.561057 7.718290 27 C 4.974108 8.051814 11.071912 4.902773 6.652160 28 C 6.082934 9.990795 13.539133 7.479842 8.729969 29 C 6.292519 9.413678 12.293014 6.070905 7.799678 30 C 6.769715 10.309806 13.480320 7.274464 8.771649 31 C 8.195133 11.699474 14.739938 8.498160 10.005604 32 H 2.771165 2.347933 6.063742 3.303352 4.110102 33 H 3.289650 3.892082 7.444152 2.590747 2.073110 34 H 3.410936 2.304029 6.353723 3.353833 2.059436 35 H 4.378513 4.967866 6.950234 2.520293 5.186507 36 H 4.785721 3.932300 5.456685 3.092696 5.175442 37 H 3.819361 4.623050 7.071719 3.841416 5.939488 38 H 5.213687 4.605828 6.402762 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866060 40 H 6.931588 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467239 42 H 5.869569 3.426808 6.118109 4.878674 2.132741 43 H 2.448619 6.810537 11.104261 6.191323 6.690764 44 H 8.018332 6.370894 7.118900 4.616656 3.130240 45 H 4.440944 8.692588 12.672472 7.060912 7.972151 46 H 4.900064 7.430949 10.148452 3.969990 5.991779 47 H 6.784565 10.849300 14.532730 8.520230 9.639196 48 H 7.115453 9.891025 12.413427 6.222502 8.099944 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943256 2.255402 0.000000 9 N 7.610276 10.646679 12.631260 0.000000 10 C 3.225519 2.977054 4.497120 10.368719 0.000000 11 C 2.494565 4.454916 5.940355 10.045560 1.562417 12 C 3.563400 2.426982 3.608746 10.397247 1.547147 13 C 4.669054 3.428179 4.405814 11.816216 1.535060 14 C 3.024783 5.381842 7.023773 10.095918 2.552082 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518748 4.310425 4.675735 12.915279 2.578404 17 C 5.498347 3.720736 4.735537 12.214075 2.547520 18 C 1.376899 5.975928 7.738785 6.866181 4.436944 19 C 6.849912 5.235662 5.228200 14.214389 3.868260 20 C 6.833823 4.748454 5.279650 13.569546 3.843523 21 C 6.037215 2.198828 1.322792 12.228899 3.601929 22 C 2.314201 6.469318 7.936561 7.777842 4.815228 23 C 7.395294 5.394490 5.489147 14.490000 4.333707 24 C 2.452437 6.680767 8.575526 5.396151 5.542292 25 C 6.382909 1.324001 1.353017 11.677914 4.126073 26 C 3.742251 7.863683 9.648068 4.833224 6.833457 27 C 2.826977 6.471615 8.546565 4.835885 5.595177 28 C 4.876279 8.714831 10.565556 3.510769 7.929404 29 C 4.212096 7.477466 9.566357 3.513263 6.886441 30 C 5.070274 8.547306 10.533286 2.592311 7.958393 31 C 6.465507 9.675150 11.665380 1.162981 9.275064 32 H 3.328931 4.971145 6.098459 10.937708 2.144467 33 H 2.938061 2.728761 4.164274 9.415346 2.158744 34 H 4.041625 3.302527 3.920523 11.078121 2.193749 35 H 2.791936 5.283266 7.165772 9.308199 2.826725 36 H 4.061822 5.508579 6.980812 11.058174 2.766535 37 H 3.260285 6.386795 7.984135 10.143985 3.501833 38 H 3.774992 1.925954 4.058722 9.687458 1.934129 39 H 5.269806 3.571328 4.975142 11.512405 2.705360 40 H 7.581442 6.068688 5.778672 15.052824 4.731482 41 H 7.577018 5.328202 5.871608 13.982718 4.713250 42 H 6.389102 3.228093 2.150899 12.839189 4.010020 43 H 3.357817 7.328763 8.678647 7.750390 5.835051 44 H 7.087633 2.103157 2.149015 11.834667 4.960984 45 H 4.105935 8.283324 9.911636 5.634559 7.129704 46 H 2.443913 5.723268 7.881174 5.656883 4.807860 47 H 5.843631 9.667275 11.442237 3.490778 8.910956 48 H 4.841602 7.608301 9.757061 3.495431 7.210152 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566564 3.643391 1.396974 3.626590 4.917212 18 C 3.674545 4.435597 5.908065 4.278242 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741192 4.809448 2.442182 4.683559 6.169300 21 C 4.905384 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071927 5.092638 2.798782 5.188198 6.527988 24 C 4.938429 5.550337 7.042414 5.329559 3.583102 25 C 5.643704 3.476756 4.235511 6.570782 6.145168 26 C 6.169785 6.694243 8.339665 6.602507 4.730931 27 C 5.215052 5.789269 7.050686 5.375185 4.117688 28 C 7.360031 7.817326 9.441148 7.677020 5.977576 29 C 6.577043 7.055032 8.319609 6.646167 5.503327 30 C 7.541239 7.980815 9.438547 7.701965 6.306681 31 C 8.915675 9.301366 10.737034 9.008112 7.717562 32 H 1.094629 2.822271 2.628056 2.152805 2.108485 33 H 2.796486 1.093103 3.465816 4.141394 2.572124 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220660 2.405894 2.741524 3.777046 3.746618 39 H 3.751843 3.874707 2.129061 3.629613 4.942292 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624066 5.718024 3.427586 5.387086 7.027502 42 H 5.095840 2.875902 3.927143 6.401559 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491719 4.459671 5.035290 7.286219 6.982978 45 H 6.358104 6.878781 8.610600 6.908348 4.862721 46 H 4.558427 5.182069 6.200671 4.615580 3.706009 47 H 8.301078 8.724043 10.427192 8.651725 6.875907 48 H 7.039292 7.481967 8.566453 6.976557 6.133511 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820608 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755279 4.310226 6.809765 4.518631 4.996297 22 C 6.656196 7.297197 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264698 9.168525 25 C 4.894750 4.354073 7.237860 5.569218 5.086682 26 C 9.127494 9.159556 2.511587 10.493210 10.524666 27 C 8.107850 7.575960 2.480669 9.411099 8.948710 28 C 10.321222 10.152115 3.780704 11.679797 11.530570 29 C 9.427915 8.743509 3.760705 10.714182 10.106056 30 C 10.462557 9.972272 4.273897 11.786861 11.347205 31 C 11.807378 11.189344 5.703207 13.117345 12.554710 32 H 2.738681 3.843871 4.309070 3.965700 4.809863 33 H 4.138443 4.493408 3.607656 5.471462 5.750349 34 H 2.893015 4.128596 4.767425 4.172087 5.124045 35 H 4.569121 3.844837 4.088378 5.589674 4.998896 36 H 3.378500 2.996089 5.344811 4.159297 3.841976 37 H 4.550115 4.626074 4.298216 5.510569 5.572309 38 H 4.027171 2.917033 4.923156 5.084975 4.237062 39 H 3.350937 1.084173 6.612269 3.867352 2.150098 40 H 2.153211 3.866589 8.649623 1.083376 3.410834 41 H 3.842261 2.166000 8.925371 3.400319 1.084118 42 H 3.681444 4.797786 7.083157 4.371904 5.362612 43 H 7.574303 8.336876 2.219292 8.914751 9.587476 44 H 5.783222 4.907159 7.943575 6.353979 5.546865 45 H 9.253772 9.553603 2.745243 10.621348 10.892350 46 H 7.341387 6.612881 2.665624 8.600282 7.974751 47 H 11.254631 11.183742 4.657330 12.621740 12.560748 48 H 9.765416 8.823578 4.628496 10.997363 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792457 2.540159 9.803149 0.000000 25 C 2.088318 7.661296 5.630085 7.918550 0.000000 26 C 8.851411 3.032193 11.106279 1.402987 9.050941 27 C 7.930066 3.775237 9.758717 1.402678 7.698219 28 C 9.879683 4.415258 12.209361 2.425239 9.864300 29 C 9.060517 4.958136 10.992451 2.425382 8.634667 30 C 9.979905 5.222072 12.164122 2.803842 9.679823 31 C 11.201517 6.627847 13.434238 4.233171 10.750014 32 H 4.947330 4.214905 4.833761 5.688161 6.037776 33 H 3.205688 3.820985 6.133927 4.623983 3.869280 34 H 2.649134 4.593441 5.115248 6.025271 4.136432 35 H 6.397498 4.862027 5.743171 4.889224 6.516802 36 H 6.149958 5.780855 4.329903 6.392614 6.577043 37 H 7.006400 4.633978 5.940662 5.357945 7.590262 38 H 3.680800 5.665398 5.137790 5.606103 3.147280 39 H 4.697104 7.280220 3.374801 7.422249 4.300540 40 H 5.026388 8.506840 2.162105 9.978848 6.313525 41 H 5.784529 9.435140 2.144341 9.843345 5.558590 42 H 1.081200 6.936455 5.155693 8.182329 3.147903 43 H 7.607423 1.080565 9.819372 2.949651 8.467678 44 H 3.133651 8.481643 6.222723 8.482700 1.081334 45 H 9.022691 2.737012 11.352033 2.164309 9.449733 46 H 7.309927 4.035902 8.850432 2.145746 6.970382 47 H 10.742444 5.077366 13.201404 3.408886 10.787407 48 H 9.372464 5.899544 11.143874 3.409092 8.716671 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810155 6.137409 8.076995 7.516411 8.392071 33 H 5.716641 4.913634 6.811593 6.150892 7.004311 34 H 7.061230 6.471579 8.276110 7.777660 8.598580 35 H 6.222042 4.681339 7.161925 5.866674 7.015295 36 H 7.683675 6.360639 8.741665 7.599567 8.710864 37 H 6.510933 5.556119 7.609396 6.806626 7.744243 38 H 6.936658 5.244635 7.785606 6.317961 7.521590 39 H 8.811552 7.019137 9.696233 8.094232 9.382616 40 H 11.148408 10.234062 12.384027 11.564573 12.581121 41 H 11.224395 9.493877 12.157797 10.573593 11.867255 42 H 9.172684 8.482685 10.282041 9.669638 10.513955 43 H 2.926504 4.321254 4.262384 5.322704 5.304154 44 H 9.613634 8.111340 10.314310 8.924561 10.002787 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320154 3.263548 0.000000 34 H 9.958582 2.611845 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534436 1.776647 37 H 9.054054 2.479002 4.849973 4.878903 1.774639 38 H 8.686698 4.034336 2.585391 3.458181 3.474124 39 H 10.530978 4.299392 4.528267 4.585517 3.528655 40 H 13.938371 4.494637 6.149186 4.652196 6.463426 41 H 13.012005 5.787588 6.604602 6.125183 5.557254 42 H 11.782202 4.908981 3.592256 2.550533 6.832416 43 H 6.639449 5.148676 4.663678 5.376070 5.918428 44 H 10.974789 6.969640 4.762682 5.188528 7.113231 45 H 4.582565 6.843811 5.922767 7.083125 6.687625 46 H 4.600574 5.566152 4.424448 5.963683 3.823725 47 H 2.673619 8.956550 7.701499 9.117155 8.181550 48 H 2.675608 8.044568 6.640942 8.301158 6.083954 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136407 4.685586 2.431614 0.000000 40 H 4.968737 6.161685 6.061818 4.950633 0.000000 41 H 4.505097 6.273827 4.788152 2.502343 4.298725 42 H 6.416381 7.182848 4.510510 5.360225 4.660047 43 H 6.816811 5.595017 6.660496 8.341604 9.345374 44 H 7.260883 8.336727 3.672705 4.689565 7.132956 45 H 7.995256 6.722437 7.465110 9.317531 11.187430 46 H 5.528239 4.943699 4.332767 5.999781 9.475932 47 H 9.728058 8.523216 8.816543 10.754364 13.287987 48 H 7.844815 7.220431 6.403071 8.068138 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480480 7.601263 0.000000 44 H 5.831087 4.164493 9.289956 0.000000 45 H 11.663237 9.220911 2.266878 10.095271 0.000000 46 H 8.473793 7.927278 4.788885 7.358984 4.295807 47 H 13.209493 11.097391 4.713987 11.244288 2.455382 48 H 10.516980 10.071870 6.344086 8.886203 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483287 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707910368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000141 -0.000001395 -0.000001081 2 9 0.000000140 -0.000001115 -0.000000276 3 9 -0.000000165 0.000000398 -0.000000072 4 8 -0.000000035 0.000000515 0.000000164 5 7 -0.000000192 -0.000000545 0.000001491 6 7 0.000000001 -0.000000033 -0.000000434 7 7 -0.000000131 0.000000223 0.000001615 8 7 0.000000041 -0.000000565 0.000002183 9 7 -0.000000302 0.000001252 0.000000034 10 6 0.000000050 -0.000000119 0.000000227 11 6 0.000000070 -0.000000054 -0.000000701 12 6 0.000000116 -0.000000660 0.000000466 13 6 -0.000000076 0.000000115 -0.000000238 14 6 0.000000047 0.000000377 -0.000001291 15 6 0.000000252 -0.000000445 -0.000000688 16 6 0.000000067 -0.000000479 0.000000042 17 6 -0.000000095 0.000000798 0.000000172 18 6 0.000000012 -0.000000510 -0.000000753 19 6 -0.000000041 -0.000000360 -0.000000229 20 6 -0.000000270 0.000000860 0.000000156 21 6 0.000000086 -0.000000931 0.000001571 22 6 0.000000274 -0.000001141 -0.000000766 23 6 0.000000220 0.000000380 -0.000000009 24 6 0.000000097 -0.000000109 -0.000000522 25 6 -0.000000402 0.000000167 0.000002294 26 6 0.000000296 -0.000000356 -0.000000711 27 6 -0.000000043 0.000000654 -0.000000425 28 6 -0.000000112 -0.000000089 -0.000000575 29 6 0.000000030 0.000000932 -0.000000026 30 6 -0.000000058 0.000000644 -0.000000299 31 6 -0.000000110 0.000000967 -0.000000176 32 1 0.000000232 -0.000000625 -0.000000898 33 1 0.000000037 -0.000000613 0.000000644 34 1 0.000000072 -0.000001147 0.000000407 35 1 -0.000000025 0.000000905 -0.000001071 36 1 0.000000017 0.000000642 -0.000001265 37 1 0.000000103 0.000000294 -0.000001805 38 1 -0.000000171 0.000000739 0.000000795 39 1 -0.000000156 0.000001215 0.000000282 40 1 0.000000163 -0.000000813 -0.000000257 41 1 -0.000000199 0.000001416 0.000000241 42 1 0.000000013 -0.000001338 0.000001544 43 1 0.000000338 -0.000001565 -0.000000874 44 1 -0.000000303 0.000000465 0.000002672 45 1 0.000000200 -0.000000983 -0.000000747 46 1 -0.000000081 0.000000873 -0.000000238 47 1 0.000000083 -0.000000351 -0.000000564 48 1 -0.000000233 0.000001510 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002672 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000051 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 19 113 DE= 1.36D-11 DEPred=-1.36D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00121 0.00229 0.00332 0.00360 0.00543 Eigenvalues --- 0.00595 0.00968 0.01324 0.01455 0.01491 Eigenvalues --- 0.01799 0.01930 0.01963 0.02055 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02162 0.02175 Eigenvalues --- 0.02187 0.02194 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02265 0.02269 0.02296 0.02481 Eigenvalues --- 0.02491 0.02559 0.02624 0.02884 0.03879 Eigenvalues --- 0.04847 0.04930 0.05514 0.05606 0.05669 Eigenvalues --- 0.05697 0.05846 0.06234 0.06512 0.06683 Eigenvalues --- 0.06902 0.08266 0.08339 0.09349 0.12351 Eigenvalues --- 0.14611 0.14844 0.15519 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16025 Eigenvalues --- 0.16070 0.16092 0.16210 0.16931 0.17678 Eigenvalues --- 0.17837 0.18711 0.20167 0.22034 0.22272 Eigenvalues --- 0.22748 0.22974 0.23319 0.23988 0.24116 Eigenvalues --- 0.24448 0.24692 0.24913 0.24989 0.25083 Eigenvalues --- 0.25244 0.25769 0.25841 0.26437 0.27171 Eigenvalues --- 0.27388 0.28486 0.29514 0.30320 0.31005 Eigenvalues --- 0.32415 0.33141 0.33792 0.34446 0.34496 Eigenvalues --- 0.34558 0.34588 0.34802 0.35031 0.35239 Eigenvalues --- 0.35399 0.35437 0.35489 0.35526 0.35548 Eigenvalues --- 0.35587 0.35679 0.35743 0.36056 0.36105 Eigenvalues --- 0.36322 0.41390 0.42053 0.42468 0.42873 Eigenvalues --- 0.43098 0.44766 0.45027 0.45667 0.46347 Eigenvalues --- 0.46669 0.47194 0.47536 0.47599 0.47719 Eigenvalues --- 0.48430 0.49023 0.49757 0.50114 0.52781 Eigenvalues --- 0.53278 0.54660 0.55706 0.56722 0.60995 Eigenvalues --- 0.63757 0.67563 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.28165624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47373 0.52627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64882 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95853 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 -0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 0.00000 -0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 -0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 -0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 -0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 -0.00000 -0.00000 -0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 -0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 0.00000 2.09787 A84 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 -0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 -0.00000 0.00000 3.13254 D5 -2.79057 0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 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0.00000 0.00000 3.14140 D26 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 0.00000 0.00000 -0.00000 0.00000 3.13872 D30 -0.90783 -0.00000 0.00000 0.00000 0.00000 -0.90783 D31 1.25810 0.00000 0.00000 0.00000 0.00000 1.25810 D32 -2.97603 -0.00000 0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 -0.00000 0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 0.00000 0.00000 0.00000 0.00000 -0.81215 D35 1.23691 -0.00000 0.00000 0.00000 0.00000 1.23691 D36 1.18837 -0.00000 0.00000 0.00000 0.00000 1.18837 D37 -2.92889 0.00000 0.00000 0.00000 0.00000 -2.92889 D38 -0.87983 -0.00000 0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 -0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 -0.00000 -0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 0.00000 -0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 -0.00000 -0.00000 -0.00000 -0.00000 -3.06912 D43 1.12959 -0.00000 -0.00000 -0.00000 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0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D63 1.93801 -0.00000 0.00000 0.00000 0.00000 1.93801 D64 -1.23222 -0.00000 0.00000 0.00000 0.00001 -1.23221 D65 -2.16752 -0.00000 0.00000 0.00000 0.00000 -2.16752 D66 0.94544 -0.00000 0.00000 0.00000 0.00001 0.94544 D67 -0.10038 -0.00000 0.00000 0.00000 0.00000 -0.10038 D68 3.01258 0.00000 0.00000 0.00000 0.00001 3.01258 D69 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 -0.00000 -0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D72 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D73 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00625 0.00000 0.00000 0.00000 0.00000 0.00626 D75 0.00422 -0.00000 -0.00000 -0.00000 -0.00000 0.00422 D76 -3.12857 -0.00000 -0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 -0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 -0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 -0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 -0.00000 0.00000 -0.00000 0.00188 D86 -3.13463 0.00000 -0.00000 0.00000 -0.00000 -3.13464 D87 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D88 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00177 D89 -3.04033 -0.00000 -0.00003 -0.00000 -0.00003 -3.04036 D90 0.10201 -0.00000 -0.00003 -0.00000 -0.00003 0.10197 D91 0.10666 -0.00000 -0.00003 -0.00000 -0.00003 0.10662 D92 -3.03419 -0.00000 -0.00003 -0.00000 -0.00003 -3.03423 D93 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13602 0.00000 -0.00000 0.00000 -0.00000 -3.13603 D102 0.01371 -0.00000 -0.00000 0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 -0.00000 -0.00000 0.00483 D104 -3.12862 -0.00000 -0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 -0.00000 0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00000 0.00000 3.13119 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D120 -0.00321 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-1.359904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730748 2.573139 2 9 0 -3.567916 -1.090224 1.752935 3 9 0 -7.014349 -1.105429 -1.411751 4 8 0 -0.869917 0.259108 -1.274030 5 7 0 -2.106302 2.040718 0.703470 6 7 0 1.543500 -1.027871 0.242237 7 7 0 -1.797454 2.734069 -0.414102 8 7 0 -3.462425 3.760860 0.708577 9 7 0 8.630851 0.988219 -1.660692 10 6 0 -1.555182 -0.221020 -0.146505 11 6 0 -0.890260 -1.574981 0.260696 12 6 0 -1.417047 0.802585 1.005370 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529813 -0.933106 15 6 0 0.472515 -1.397059 0.874961 16 6 0 -3.968321 -0.881651 0.476793 17 6 0 -3.517374 -0.273640 -1.770357 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305812 -1.104430 0.193782 20 6 0 -4.851176 -0.484640 -2.105995 21 6 0 -3.101083 2.664950 1.355253 22 6 0 2.396622 -1.327558 2.372472 23 6 0 -5.725536 -0.896832 -1.112141 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640834 3.753586 -0.366407 26 6 0 5.121919 -0.609034 1.254138 27 6 0 3.997740 -0.117045 -0.824950 28 6 0 6.328524 -0.209980 0.703439 29 6 0 5.199905 0.283695 -1.386331 30 6 0 6.375429 0.240851 -0.624066 31 6 0 7.618759 0.652846 -1.196233 32 1 0 -1.537152 -2.017062 1.025096 33 1 0 -0.355836 1.022710 1.147667 34 1 0 -1.831616 0.413294 1.935263 35 1 0 -0.144042 -2.117028 -1.697058 36 1 0 -1.793262 -2.690979 -1.369752 37 1 0 -0.407325 -3.496460 -0.612073 38 1 0 -1.048424 1.217782 -1.335581 39 1 0 -2.809546 0.040303 -2.529204 40 1 0 -5.992641 -1.428030 0.966604 41 1 0 -5.212719 -0.335091 -3.117051 42 1 0 -3.517938 2.295169 2.281800 43 1 0 3.079461 -1.364560 3.209121 44 1 0 -2.653850 4.514876 -1.134229 45 1 0 5.107773 -0.963899 2.279538 46 1 0 3.082820 -0.086413 -1.406049 47 1 0 7.238785 -0.247509 1.292385 48 1 0 5.236057 0.631778 -2.413263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083350 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790619 7 N 5.942572 4.738756 6.553857 2.779430 1.350959 8 N 7.164031 4.963349 6.386918 4.786866 2.190430 9 N 9.355744 12.836771 15.786627 9.536545 11.044613 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113991 6.389282 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027074 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400744 5.641014 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965356 3.804920 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146334 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191806 6.585953 25 C 7.083213 5.367829 6.620454 4.021356 2.089085 26 C 4.708440 8.717430 12.435528 6.561052 7.718264 27 C 4.974109 8.051816 11.071917 4.902780 6.652169 28 C 6.082934 9.990786 13.539132 7.479838 8.729945 29 C 6.292519 9.413679 12.293019 6.070911 7.799684 30 C 6.769715 10.309802 13.480322 7.274464 8.771639 31 C 8.195134 11.699470 14.739940 8.498159 10.005593 32 H 2.771163 2.347932 6.063743 3.303352 4.110104 33 H 3.289655 3.892082 7.444151 2.590749 2.073110 34 H 3.410941 2.304029 6.353719 3.353833 2.059437 35 H 4.378510 4.967866 6.950240 2.520292 5.186507 36 H 4.785719 3.932301 5.456690 3.092692 5.175442 37 H 3.819357 4.623048 7.071723 3.841415 5.939488 38 H 5.213690 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869575 3.426818 6.118110 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191327 6.690766 44 H 8.018337 6.370901 7.118904 4.616657 3.130240 45 H 4.440944 8.692575 12.672469 7.060904 7.972114 46 H 4.900066 7.430956 10.148460 3.970005 5.991807 47 H 6.784564 10.849289 14.532728 8.520222 9.639163 48 H 7.115454 9.891029 12.413434 6.222512 8.099961 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610276 10.646667 12.631242 0.000000 10 C 3.225517 2.977055 4.497122 10.368717 0.000000 11 C 2.494566 4.454915 5.940357 10.045560 1.562417 12 C 3.563394 2.426982 3.608746 10.397240 1.547147 13 C 4.669054 3.428181 4.405818 11.816215 1.535060 14 C 3.024787 5.381841 7.023776 10.095921 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556955 16 C 5.518747 4.310428 4.675742 12.915277 2.578405 17 C 5.498349 3.720735 4.735538 12.214077 2.547520 18 C 1.376898 5.975922 7.738777 6.866181 4.436943 19 C 6.849912 5.235664 5.228207 14.214388 3.868260 20 C 6.833826 4.748453 5.279651 13.569548 3.843523 21 C 6.037208 2.198828 1.322792 12.228884 3.601931 22 C 2.314201 6.469318 7.936559 7.777843 4.815228 23 C 7.395295 5.394490 5.489151 14.490002 4.333707 24 C 2.452437 6.680758 8.575514 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677898 4.126075 26 C 3.742252 7.863656 9.648034 4.833224 6.833450 27 C 2.826975 6.471625 8.546574 4.835885 5.595181 28 C 4.876280 8.714805 10.565523 3.510770 7.929398 29 C 4.212094 7.477473 9.566362 3.513263 6.886444 30 C 5.070274 8.547295 10.533270 2.592311 7.958391 31 C 6.465507 9.675138 11.665363 1.162981 9.275062 32 H 3.328931 4.971146 6.098462 10.937708 2.144467 33 H 2.938054 2.728761 4.164272 9.415338 2.158745 34 H 4.041621 3.302527 3.920523 11.078115 2.193748 35 H 2.791940 5.283265 7.165773 9.308202 2.826725 36 H 4.061825 5.508578 6.980815 11.058177 2.766534 37 H 3.260291 6.386795 7.984137 10.143992 3.501833 38 H 3.774988 1.925953 4.058722 9.687453 1.934130 39 H 5.269809 3.571325 4.975140 11.512408 2.705360 40 H 7.581441 6.068691 5.778681 15.052822 4.731482 41 H 7.577021 5.328200 5.871607 13.982723 4.713250 42 H 6.389097 3.228093 2.150899 12.839175 4.010022 43 H 3.357817 7.328766 8.678647 7.750392 5.835052 44 H 7.087626 2.103157 2.149015 11.834650 4.960986 45 H 4.105938 8.283286 9.911587 5.634558 7.129693 46 H 2.443910 5.723299 7.881204 5.656883 4.807872 47 H 5.843632 9.667239 11.442191 3.490778 8.910946 48 H 4.841600 7.608321 9.757080 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550331 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169787 6.694224 8.339660 6.602520 4.730932 27 C 5.215050 5.789276 7.050691 5.375179 4.117688 28 C 7.360033 7.817309 9.441144 7.677030 5.977576 29 C 6.577042 7.055037 8.319613 6.646163 5.503326 30 C 7.541239 7.980808 9.438546 7.701968 6.306682 31 C 8.915675 9.301359 10.737033 9.008116 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982978 45 H 6.358108 6.878753 8.610593 6.908367 4.862724 46 H 4.558424 5.182090 6.200680 4.615563 3.706007 47 H 8.301080 8.724019 10.427185 8.651740 6.875908 48 H 7.039290 7.481980 8.566459 6.976546 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310226 6.809757 4.518636 4.996297 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894755 4.354073 7.237853 5.569223 5.086683 26 C 9.127488 9.159555 2.511587 10.493205 10.524666 27 C 8.107853 7.575966 2.480669 9.411102 8.948716 28 C 10.321217 10.152114 3.780704 11.679793 11.530570 29 C 9.427917 8.743515 3.760706 10.714185 10.106062 30 C 10.462555 9.972274 4.273898 11.786860 11.347208 31 C 11.807376 11.189346 5.703207 13.117344 12.554713 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493408 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767421 4.172084 5.124041 35 H 4.569124 3.844843 4.088380 5.589678 4.998902 36 H 3.378502 2.996092 5.344813 4.159301 3.841981 37 H 4.550115 4.626077 4.298221 5.510570 5.572313 38 H 4.027172 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797786 7.083151 4.371909 5.362612 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943568 6.353985 5.546867 45 H 9.253763 9.553599 2.745244 10.621341 10.892348 46 H 7.341395 6.612891 2.665625 8.600289 7.974760 47 H 11.254623 11.183739 4.657330 12.621733 12.560747 48 H 9.765421 8.823586 4.628496 10.997368 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792447 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630088 7.918538 0.000000 26 C 8.851381 3.032193 11.106277 1.402987 9.050909 27 C 7.930074 3.775239 9.758721 1.402679 7.698229 28 C 9.879654 4.415258 12.209359 2.425239 9.864269 29 C 9.060522 4.958138 10.992456 2.425382 8.634673 30 C 9.979892 5.222073 12.164123 2.803842 9.679809 31 C 11.201503 6.627848 13.434239 4.233172 10.749998 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820985 6.133926 4.623975 3.869279 34 H 2.649134 4.593441 5.115244 6.025266 4.136433 35 H 6.397499 4.862027 5.743176 4.889227 6.516802 36 H 6.149961 5.780855 4.329907 6.392617 6.577043 37 H 7.006402 4.633979 5.940665 5.357952 7.590263 38 H 3.680800 5.665399 5.137791 5.606099 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026394 8.506837 2.162106 9.978845 6.313531 41 H 5.784527 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936453 5.155695 8.182319 3.147902 43 H 7.607424 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222726 8.482689 1.081334 45 H 9.022647 2.737010 11.352029 2.164310 9.449688 46 H 7.309955 4.035904 8.850440 2.145746 6.970414 47 H 10.742403 5.077365 13.201400 3.408886 10.787364 48 H 9.372481 5.899546 11.143880 3.409092 8.716692 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392071 33 H 5.716618 4.913643 6.811572 6.150898 7.004303 34 H 7.061213 6.471586 8.276094 7.777665 8.598575 35 H 6.222054 4.681332 7.161936 5.866668 7.015299 36 H 7.683686 6.360633 8.741675 7.599563 8.710867 37 H 6.510954 5.556111 7.609414 6.806621 7.744250 38 H 6.936644 5.244643 7.785593 6.317967 7.521585 39 H 8.811552 7.019144 9.696233 8.094239 9.382619 40 H 11.148402 10.234064 12.384022 11.564575 12.581119 41 H 11.224396 9.493884 12.157799 10.573600 11.867260 42 H 9.172655 8.482694 10.282013 9.669643 10.513942 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613601 8.111350 10.314277 8.924568 10.002772 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320146 3.263548 0.000000 34 H 9.958576 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242083 4.737530 0.000000 36 H 9.989866 2.501010 4.711165 4.534435 1.776647 37 H 9.054061 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299393 4.528267 4.585514 3.528661 40 H 13.938369 4.494637 6.149186 4.652193 6.463429 41 H 13.012009 5.787590 6.604601 6.125179 5.557262 42 H 11.782188 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663680 5.376072 5.918427 44 H 10.974772 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843815 5.922733 7.083099 6.687644 46 H 4.600573 5.566148 4.424474 5.963702 3.823705 47 H 2.673619 8.956552 7.701471 9.117133 8.181565 48 H 2.675608 8.044565 6.640957 8.301169 6.083942 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273832 4.788153 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360224 4.660054 43 H 6.816810 5.595016 6.660498 8.341608 9.345370 44 H 7.260883 8.336727 3.672705 4.689563 7.132963 45 H 7.995274 6.722469 7.465090 9.317529 11.187421 46 H 5.528224 4.943676 4.332789 5.999792 9.475938 47 H 9.728072 8.523241 8.816524 10.754363 13.287979 48 H 7.844804 7.220415 6.403085 8.068148 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601263 0.000000 44 H 5.831087 4.164493 9.289957 0.000000 45 H 11.663238 9.220868 2.266871 10.095225 0.000000 46 H 8.473802 7.927305 4.788890 7.359017 4.295808 47 H 13.209494 11.097352 4.713985 11.244242 2.455381 48 H 10.516989 10.071887 6.344090 8.886225 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707299043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2462 938. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000321 -0.000001336 -0.000000936 2 9 0.000000169 -0.000001111 -0.000000278 3 9 -0.000000073 0.000000412 -0.000000055 4 8 -0.000000110 0.000000670 0.000000265 5 7 0.000000012 -0.000000373 0.000001132 6 7 0.000000121 -0.000000046 -0.000000665 7 7 -0.000000260 0.000000095 0.000001799 8 7 -0.000000252 -0.000000433 0.000002325 9 7 -0.000000102 0.000001302 -0.000000063 10 6 -0.000000041 0.000000025 0.000000035 11 6 0.000000061 -0.000000187 -0.000000756 12 6 0.000000009 -0.000000566 0.000000611 13 6 -0.000000047 0.000000075 0.000000021 14 6 0.000000032 0.000000448 -0.000001239 15 6 0.000000021 -0.000000484 -0.000000669 16 6 0.000000119 -0.000000423 -0.000000207 17 6 -0.000000074 0.000000771 0.000000204 18 6 0.000000210 -0.000000475 -0.000000525 19 6 0.000000067 -0.000000365 -0.000000149 20 6 -0.000000103 0.000000900 0.000000109 21 6 0.000000051 -0.000001045 0.000001736 22 6 0.000000191 -0.000001149 -0.000000882 23 6 -0.000000050 0.000000310 0.000000006 24 6 0.000000042 -0.000000089 -0.000000564 25 6 -0.000000041 -0.000000035 0.000002132 26 6 0.000000099 -0.000000442 -0.000000653 27 6 -0.000000011 0.000000628 -0.000000281 28 6 0.000000077 -0.000000069 -0.000000590 29 6 -0.000000070 0.000000978 -0.000000127 30 6 0.000000001 0.000000642 -0.000000305 31 6 -0.000000339 0.000000912 -0.000000039 32 1 0.000000177 -0.000000627 -0.000000920 33 1 0.000000010 -0.000000652 0.000000618 34 1 0.000000125 -0.000001121 0.000000394 35 1 -0.000000017 0.000000894 -0.000001079 36 1 0.000000034 0.000000639 -0.000001257 37 1 0.000000123 0.000000293 -0.000001789 38 1 -0.000000149 0.000000620 0.000000763 39 1 -0.000000200 0.000001206 0.000000272 40 1 0.000000129 -0.000000805 -0.000000285 41 1 -0.000000213 0.000001411 0.000000232 42 1 0.000000029 -0.000001382 0.000001549 43 1 0.000000259 -0.000001575 -0.000000932 44 1 -0.000000317 0.000000505 0.000002646 45 1 0.000000210 -0.000000992 -0.000000830 46 1 -0.000000097 0.000000898 -0.000000215 47 1 0.000000080 -0.000000375 -0.000000600 48 1 -0.000000212 0.000001524 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000030 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= -3.73D-11 DEPred=-1.36D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00281 0.00328 0.00359 0.00531 Eigenvalues --- 0.00580 0.00967 0.01290 0.01447 0.01488 Eigenvalues --- 0.01799 0.01926 0.01973 0.02055 0.02063 Eigenvalues --- 0.02126 0.02133 0.02151 0.02163 0.02175 Eigenvalues --- 0.02186 0.02195 0.02202 0.02227 0.02237 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02473 Eigenvalues --- 0.02481 0.02544 0.02627 0.02886 0.03881 Eigenvalues --- 0.04846 0.04929 0.05514 0.05606 0.05658 Eigenvalues --- 0.05696 0.05859 0.06224 0.06511 0.06722 Eigenvalues --- 0.06899 0.08245 0.08333 0.09350 0.12356 Eigenvalues --- 0.14585 0.14853 0.15422 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16013 0.16026 Eigenvalues --- 0.16070 0.16094 0.16208 0.16940 0.17611 Eigenvalues --- 0.17807 0.18711 0.20346 0.22033 0.22249 Eigenvalues --- 0.22748 0.22861 0.23287 0.23971 0.24077 Eigenvalues --- 0.24394 0.24692 0.24901 0.24986 0.25078 Eigenvalues --- 0.25259 0.25777 0.25839 0.26429 0.27145 Eigenvalues --- 0.27380 0.28453 0.29518 0.30364 0.30960 Eigenvalues --- 0.32386 0.33091 0.33806 0.34446 0.34496 Eigenvalues --- 0.34556 0.34597 0.34805 0.35092 0.35243 Eigenvalues --- 0.35398 0.35438 0.35488 0.35527 0.35548 Eigenvalues --- 0.35585 0.35677 0.35732 0.36041 0.36103 Eigenvalues --- 0.36335 0.41388 0.42132 0.42456 0.42862 Eigenvalues --- 0.43038 0.44499 0.45062 0.45655 0.46330 Eigenvalues --- 0.46660 0.47146 0.47529 0.47595 0.47747 Eigenvalues --- 0.48439 0.49033 0.49689 0.50058 0.52667 Eigenvalues --- 0.53217 0.54646 0.55679 0.56724 0.61041 Eigenvalues --- 0.63717 0.67514 1.26510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.74539025D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28208259D-03 Skip linear search -- no minimum in search direction. 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 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 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-0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.896470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730731 2.573147 2 9 0 -3.567919 -1.090219 1.752936 3 9 0 -7.014343 -1.105443 -1.411758 4 8 0 -0.869916 0.259112 -1.274026 5 7 0 -2.106309 2.040722 0.703468 6 7 0 1.543501 -1.027868 0.242241 7 7 0 -1.797460 2.734072 -0.414104 8 7 0 -3.462439 3.760858 0.708568 9 7 0 8.630854 0.988207 -1.660697 10 6 0 -1.555183 -0.221016 -0.146502 11 6 0 -0.890259 -1.574976 0.260702 12 6 0 -1.417051 0.802591 1.005371 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804278 -2.529810 -0.933097 15 6 0 0.472516 -1.397051 0.874967 16 6 0 -3.968321 -0.881650 0.476793 17 6 0 -3.517370 -0.273645 -1.770358 18 6 0 2.644713 -0.978635 1.067322 19 6 0 -5.305811 -1.104434 0.193779 20 6 0 -4.851171 -0.484650 -2.105999 21 6 0 -3.101095 2.664950 1.355247 22 6 0 2.396623 -1.327544 2.372476 23 6 0 -5.725532 -0.896841 -1.112146 24 6 0 3.938127 -0.566813 0.502326 25 6 0 -2.640844 3.753586 -0.366413 26 6 0 5.121928 -0.609068 1.254127 27 6 0 3.997737 -0.117015 -0.824940 28 6 0 6.328533 -0.210017 0.703425 29 6 0 5.199901 0.283723 -1.386322 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618762 0.652836 -1.196238 32 1 0 -1.537151 -2.017055 1.025103 33 1 0 -0.355840 1.022719 1.147669 34 1 0 -1.831619 0.413301 1.935265 35 1 0 -0.144041 -2.117026 -1.697051 36 1 0 -1.793260 -2.690980 -1.369742 37 1 0 -0.407320 -3.496456 -0.612062 38 1 0 -1.048425 1.217785 -1.335580 39 1 0 -2.809541 0.040297 -2.529205 40 1 0 -5.992640 -1.428033 0.966601 41 1 0 -5.212711 -0.335105 -3.117056 42 1 0 -3.517951 2.295168 2.281793 43 1 0 3.079463 -1.364540 3.209126 44 1 0 -2.653861 4.514874 -1.134237 45 1 0 5.107786 -0.963961 2.279516 46 1 0 3.082811 -0.086358 -1.406030 47 1 0 7.238799 -0.247574 1.292361 48 1 0 5.236048 0.631830 -2.413247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622014 4.273454 6.295631 0.000000 5 N 5.083347 3.611160 6.201721 2.934840 0.000000 6 N 2.562674 5.330357 8.716561 3.127293 4.790625 7 N 5.942569 4.738754 6.553858 2.779430 1.350959 8 N 7.164029 4.963343 6.386915 4.786865 2.190430 9 N 9.355743 12.836775 15.786625 9.536546 11.044624 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365689 2.391586 3.840325 12 C 3.680110 2.961049 6.388489 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113990 6.389277 2.810450 5.026271 15 C 1.751724 4.146093 7.833722 3.027072 4.300934 16 C 5.226470 1.353649 3.590956 3.737220 3.472568 17 C 6.256463 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251345 9.972928 4.400743 5.641021 19 C 6.530440 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669569 21 C 5.965355 3.804914 6.098007 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146332 5.865765 23 C 7.491588 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627497 11.131507 5.191807 6.585963 25 C 7.083211 5.367825 6.620453 4.021355 2.089085 26 C 4.708440 8.717439 12.435530 6.561058 7.718291 27 C 4.974108 8.051814 11.071913 4.902774 6.652160 28 C 6.082934 9.990795 13.539133 7.479843 8.729970 29 C 6.292518 9.413678 12.293014 6.070906 7.799678 30 C 6.769714 10.309806 13.480320 7.274465 8.771650 31 C 8.195133 11.699474 14.739938 8.498160 10.005604 32 H 2.771165 2.347932 6.063742 3.303352 4.110103 33 H 3.289652 3.892082 7.444152 2.590748 2.073110 34 H 3.410940 2.304029 6.353722 3.353833 2.059436 35 H 4.378512 4.967865 6.950234 2.520292 5.186507 36 H 4.785720 3.932299 5.456685 3.092696 5.175442 37 H 3.819359 4.623048 7.071719 3.841416 5.939488 38 H 5.213688 4.605829 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866059 40 H 6.931588 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467238 42 H 5.869573 3.426810 6.118107 4.878674 2.132741 43 H 2.448619 6.810538 11.104262 6.191324 6.690767 44 H 8.018334 6.370897 7.118903 4.616656 3.130240 45 H 4.440944 8.692588 12.672472 7.060913 7.972152 46 H 4.900065 7.430949 10.148453 3.969990 5.991779 47 H 6.784565 10.849300 14.532731 8.520230 9.639197 48 H 7.115453 9.891025 12.413428 6.222503 8.099944 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943255 2.255402 0.000000 9 N 7.610275 10.646678 12.631260 0.000000 10 C 3.225519 2.977055 4.497120 10.368719 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397248 1.547147 13 C 4.669054 3.428181 4.405815 11.816216 1.535060 14 C 3.024784 5.381842 7.023773 10.095917 2.552082 15 C 1.297555 4.886785 6.489652 8.870035 2.556955 16 C 5.518748 4.310427 4.675737 12.915278 2.578404 17 C 5.498348 3.720736 4.735536 12.214076 2.547520 18 C 1.376899 5.975928 7.738786 6.866181 4.436945 19 C 6.849912 5.235664 5.228202 14.214389 3.868260 20 C 6.833824 4.748455 5.279649 13.569546 3.843523 21 C 6.037214 2.198828 1.322792 12.228900 3.601929 22 C 2.314201 6.469319 7.936564 7.777842 4.815229 23 C 7.395294 5.394492 5.489148 14.490001 4.333707 24 C 2.452437 6.680767 8.575526 5.396150 5.542293 25 C 6.382907 1.324001 1.353017 11.677913 4.126073 26 C 3.742251 7.863683 9.648069 4.833224 6.833458 27 C 2.826977 6.471614 8.546565 4.835884 5.595177 28 C 4.876279 8.714831 10.565557 3.510769 7.929405 29 C 4.212095 7.477465 9.566356 3.513262 6.886441 30 C 5.070274 8.547305 10.533286 2.592311 7.958394 31 C 6.465507 9.675149 11.665380 1.162981 9.275065 32 H 3.328931 4.971145 6.098459 10.937707 2.144467 33 H 2.938061 2.728760 4.164273 9.415348 2.158745 34 H 4.041626 3.302527 3.920523 11.078123 2.193748 35 H 2.791937 5.283266 7.165771 9.308199 2.826725 36 H 4.061823 5.508580 6.980812 11.058174 2.766535 37 H 3.260286 6.386795 7.984135 10.143985 3.501833 38 H 3.774991 1.925954 4.058722 9.687458 1.934130 39 H 5.269807 3.571328 4.975140 11.512405 2.705360 40 H 7.581442 6.068690 5.778675 15.052823 4.731482 41 H 7.577018 5.328202 5.871606 13.982719 4.713250 42 H 6.389103 3.228093 2.150899 12.839191 4.010020 43 H 3.357817 7.328765 8.678650 7.750390 5.835052 44 H 7.087632 2.103157 2.149015 11.834666 4.960985 45 H 4.105935 8.283324 9.911637 5.634558 7.129704 46 H 2.443913 5.723267 7.881173 5.656883 4.807861 47 H 5.843631 9.667275 11.442239 3.490778 8.910956 48 H 4.841602 7.608300 9.757060 3.495431 7.210152 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566564 3.643391 1.396974 3.626590 4.917212 18 C 3.674545 4.435598 5.908066 4.278242 2.220476 19 C 4.441058 4.406572 2.451568 4.854416 5.825693 20 C 4.741193 4.809448 2.442182 4.683559 6.169301 21 C 4.905384 2.535112 3.622747 6.123514 5.431501 22 C 3.914640 4.577179 6.193040 4.755841 2.439171 23 C 5.071927 5.092637 2.798781 5.188197 6.527988 24 C 4.938429 5.550339 7.042414 5.329559 3.583102 25 C 5.643704 3.476756 4.235512 6.570782 6.145168 26 C 6.169785 6.694244 8.339666 6.602507 4.730931 27 C 5.215052 5.789270 7.050687 5.375186 4.117689 28 C 7.360031 7.817328 9.441149 7.677019 5.977576 29 C 6.577043 7.055033 8.319609 6.646168 5.503327 30 C 7.541239 7.980816 9.438547 7.701965 6.306681 31 C 8.915675 9.301367 10.737034 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241195 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741524 3.777045 3.746618 39 H 3.751844 3.874706 2.129061 3.629614 4.942292 40 H 5.153075 5.090501 3.427544 5.633993 6.465880 41 H 5.624067 5.718024 3.427586 5.387086 7.027502 42 H 5.095840 2.875903 3.927142 6.401559 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491719 4.459671 5.035291 7.286219 6.982978 45 H 6.358104 6.878783 8.610601 6.908348 4.862721 46 H 4.558427 5.182070 6.200671 4.615580 3.706009 47 H 8.301078 8.724044 10.427192 8.651725 6.875907 48 H 7.039292 7.481968 8.566453 6.976557 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755281 4.310224 6.809766 4.518632 4.996295 22 C 6.656196 7.297198 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264698 9.168526 25 C 4.894752 4.354072 7.237860 5.569220 5.086683 26 C 9.127495 9.159557 2.511587 10.493210 10.524667 27 C 8.107851 7.575961 2.480669 9.411099 8.948711 28 C 10.321223 10.152116 3.780704 11.679798 11.530570 29 C 9.427915 8.743510 3.760705 10.714182 10.106057 30 C 10.462557 9.972272 4.273897 11.786861 11.347205 31 C 11.807377 11.189344 5.703207 13.117345 12.554711 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493408 3.607657 5.471462 5.750349 34 H 2.893014 4.128595 4.767427 4.172086 5.124043 35 H 4.569120 3.844838 4.088378 5.589673 4.998896 36 H 3.378499 2.996090 5.344811 4.159296 3.841977 37 H 4.550114 4.626075 4.298216 5.510568 5.572309 38 H 4.027172 2.917034 4.923156 5.084976 4.237063 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681444 4.797784 7.083159 4.371904 5.362609 43 H 7.574304 8.336877 2.219292 8.914751 9.587477 44 H 5.783225 4.907160 7.943575 6.353982 5.546867 45 H 9.253772 9.553604 2.745243 10.621348 10.892351 46 H 7.341387 6.612882 2.665625 8.600282 7.974751 47 H 11.254631 11.183743 4.657329 12.621740 12.560749 48 H 9.765416 8.823578 4.628496 10.997363 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.870201 0.000000 23 C 5.065773 8.848588 0.000000 24 C 7.792459 2.540159 9.803150 0.000000 25 C 2.088318 7.661297 5.630087 7.918549 0.000000 26 C 8.851413 3.032193 11.106279 1.402987 9.050941 27 C 7.930066 3.775237 9.758717 1.402678 7.698218 28 C 9.879685 4.415259 12.209361 2.425239 9.864300 29 C 9.060518 4.958136 10.992452 2.425382 8.634666 30 C 9.979906 5.222072 12.164122 2.803842 9.679823 31 C 11.201518 6.627847 13.434238 4.233171 10.750013 32 H 4.947331 4.214905 4.833761 5.688160 6.037777 33 H 3.205688 3.820987 6.133927 4.623985 3.869279 34 H 2.649134 4.593444 5.115246 6.025273 4.136432 35 H 6.397498 4.862027 5.743170 4.889224 6.516801 36 H 6.149958 5.780854 4.329902 6.392614 6.577043 37 H 7.006400 4.633977 5.940661 5.357945 7.590262 38 H 3.680800 5.665398 5.137791 5.606103 3.147279 39 H 4.697102 7.280221 3.374801 7.422250 4.300539 40 H 5.026389 8.506840 2.162106 9.978847 6.313528 41 H 5.784527 9.435141 2.144341 9.843346 5.558590 42 H 1.081201 6.936458 5.155692 8.182331 3.147903 43 H 7.607427 1.080565 9.819372 2.949651 8.467680 44 H 3.133651 8.481644 6.222725 8.482700 1.081334 45 H 9.022693 2.737013 11.352033 2.164309 9.449734 46 H 7.309927 4.035902 8.850432 2.145746 6.970380 47 H 10.742446 5.077366 13.201404 3.408886 10.787407 48 H 9.372464 5.899544 11.143875 3.409092 8.716669 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810154 6.137409 8.076994 7.516410 8.392070 33 H 5.716642 4.913635 6.811595 6.150893 7.004313 34 H 7.061232 6.471581 8.276112 7.777661 8.598582 35 H 6.222042 4.681340 7.161925 5.866674 7.015296 36 H 7.683675 6.360640 8.741665 7.599568 8.710864 37 H 6.510933 5.556119 7.609395 6.806626 7.744242 38 H 6.936658 5.244634 7.785606 6.317961 7.521590 39 H 8.811553 7.019138 9.696234 8.094233 9.382617 40 H 11.148408 10.234062 12.384027 11.564573 12.581121 41 H 11.224396 9.493878 12.157797 10.573594 11.867256 42 H 9.172687 8.482687 10.282044 9.669639 10.513957 43 H 2.926504 4.321254 4.262384 5.322704 5.304155 44 H 9.613634 8.111338 10.314310 8.924560 10.002786 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263548 0.000000 34 H 9.958584 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242085 4.737530 0.000000 36 H 9.989863 2.501010 4.711167 4.534435 1.776647 37 H 9.054053 2.479002 4.849973 4.878903 1.774639 38 H 8.686697 4.034336 2.585391 3.458181 3.474124 39 H 10.530979 4.299393 4.528267 4.585516 3.528656 40 H 13.938370 4.494636 6.149186 4.652195 6.463425 41 H 13.012005 5.787589 6.604602 6.125181 5.557254 42 H 11.782203 4.908982 3.592257 2.550533 6.832417 43 H 6.639449 5.148675 4.663680 5.376073 5.918428 44 H 10.974788 6.969640 4.762682 5.188528 7.113231 45 H 4.582565 6.843811 5.922768 7.083128 6.687625 46 H 4.600573 5.566152 4.424449 5.963685 3.823726 47 H 2.673619 8.956550 7.701501 9.117157 8.181550 48 H 2.675608 8.044568 6.640943 8.301159 6.083955 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136408 4.685587 2.431615 0.000000 40 H 4.968735 6.161684 6.061819 4.950633 0.000000 41 H 4.505097 6.273828 4.788153 2.502343 4.298725 42 H 6.416380 7.182849 4.510509 5.360222 4.660048 43 H 6.816810 5.595016 6.660496 8.341605 9.345374 44 H 7.260883 8.336727 3.672705 4.689564 7.132959 45 H 7.995256 6.722437 7.465110 9.317532 11.187429 46 H 5.528240 4.943700 4.332766 5.999782 9.475932 47 H 9.728058 8.523215 8.816543 10.754365 13.287986 48 H 7.844816 7.220431 6.403071 8.068139 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601268 0.000000 44 H 5.831088 4.164493 9.289957 0.000000 45 H 11.663238 9.220914 2.266878 10.095272 0.000000 46 H 8.473794 7.927279 4.788886 7.358982 4.295807 47 H 13.209494 11.097394 4.713987 11.244287 2.455382 48 H 10.516981 10.071871 6.344086 8.886201 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707087896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2498 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3224 621. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000129 -0.000001380 -0.000001008 2 9 0.000000152 -0.000001116 -0.000000273 3 9 -0.000000080 0.000000413 -0.000000045 4 8 -0.000000063 0.000000547 0.000000189 5 7 -0.000000148 -0.000000611 0.000001480 6 7 -0.000000050 -0.000000065 -0.000000480 7 7 -0.000000082 0.000000206 0.000001534 8 7 0.000000044 -0.000000637 0.000002206 9 7 -0.000000277 0.000001256 0.000000018 10 6 0.000000069 -0.000000102 0.000000162 11 6 0.000000093 -0.000000105 -0.000000671 12 6 0.000000091 -0.000000675 0.000000504 13 6 -0.000000014 0.000000147 -0.000000152 14 6 0.000000074 0.000000404 -0.000001281 15 6 0.000000327 -0.000000435 -0.000000759 16 6 0.000000012 -0.000000487 0.000000038 17 6 -0.000000148 0.000000785 0.000000113 18 6 -0.000000046 -0.000000466 -0.000000848 19 6 0.000000008 -0.000000358 -0.000000201 20 6 -0.000000233 0.000000864 0.000000174 21 6 -0.000000014 -0.000000802 0.000001624 22 6 0.000000271 -0.000001183 -0.000000729 23 6 0.000000105 0.000000364 -0.000000072 24 6 0.000000085 -0.000000100 -0.000000502 25 6 -0.000000439 0.000000217 0.000002331 26 6 0.000000266 -0.000000398 -0.000000640 27 6 -0.000000093 0.000000648 -0.000000432 28 6 -0.000000042 -0.000000099 -0.000000504 29 6 -0.000000043 0.000000950 -0.000000104 30 6 -0.000000040 0.000000643 -0.000000295 31 6 -0.000000026 0.000001001 -0.000000195 32 1 0.000000194 -0.000000623 -0.000000911 33 1 0.000000042 -0.000000617 0.000000632 34 1 0.000000086 -0.000001146 0.000000405 35 1 -0.000000032 0.000000896 -0.000001061 36 1 0.000000017 0.000000643 -0.000001262 37 1 0.000000100 0.000000310 -0.000001795 38 1 -0.000000176 0.000000718 0.000000799 39 1 -0.000000152 0.000001217 0.000000274 40 1 0.000000150 -0.000000809 -0.000000273 41 1 -0.000000199 0.000001415 0.000000250 42 1 0.000000049 -0.000001359 0.000001512 43 1 0.000000354 -0.000001572 -0.000000836 44 1 -0.000000283 0.000000447 0.000002664 45 1 0.000000188 -0.000000979 -0.000000777 46 1 -0.000000092 0.000000867 -0.000000218 47 1 0.000000092 -0.000000349 -0.000000571 48 1 -0.000000227 0.000001513 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000724 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 0.000000046 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 19 115 DE= 4.46D-11 DEPred=-3.90D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00240 0.00329 0.00354 0.00536 Eigenvalues --- 0.00596 0.00969 0.01303 0.01457 0.01491 Eigenvalues --- 0.01800 0.01931 0.01964 0.02056 0.02063 Eigenvalues --- 0.02126 0.02131 0.02153 0.02163 0.02175 Eigenvalues --- 0.02187 0.02194 0.02202 0.02227 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02298 0.02478 Eigenvalues --- 0.02488 0.02557 0.02625 0.02888 0.03878 Eigenvalues --- 0.04845 0.04930 0.05512 0.05603 0.05648 Eigenvalues --- 0.05698 0.05851 0.06219 0.06507 0.06725 Eigenvalues --- 0.06900 0.08270 0.08336 0.09345 0.12337 Eigenvalues --- 0.14604 0.14852 0.15495 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16027 Eigenvalues --- 0.16070 0.16095 0.16207 0.16948 0.17661 Eigenvalues --- 0.17828 0.18703 0.20157 0.22034 0.22272 Eigenvalues --- 0.22753 0.22957 0.23316 0.23998 0.24107 Eigenvalues --- 0.24432 0.24693 0.24909 0.24986 0.25079 Eigenvalues --- 0.25247 0.25782 0.25838 0.26424 0.27173 Eigenvalues --- 0.27408 0.28478 0.29513 0.30317 0.31009 Eigenvalues --- 0.32394 0.33133 0.33811 0.34445 0.34494 Eigenvalues --- 0.34557 0.34600 0.34804 0.35053 0.35235 Eigenvalues --- 0.35398 0.35438 0.35488 0.35529 0.35548 Eigenvalues --- 0.35587 0.35677 0.35747 0.36048 0.36101 Eigenvalues --- 0.36330 0.41417 0.42139 0.42468 0.42869 Eigenvalues --- 0.43124 0.44670 0.45046 0.45663 0.46337 Eigenvalues --- 0.46662 0.47145 0.47530 0.47602 0.47694 Eigenvalues --- 0.48431 0.49038 0.49762 0.50094 0.52829 Eigenvalues --- 0.53238 0.54668 0.55693 0.56725 0.60990 Eigenvalues --- 0.63771 0.67515 1.26573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.48581583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41887959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65332 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 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2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41280 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 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1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08907 D49 0.05977 -0.00000 0.00000 0.00000 0.00000 0.05977 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99973 -0.00000 0.00000 0.00000 0.00000 -1.99973 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 0.00000 0.00000 -1.06945 D58 3.11187 0.00000 0.00000 0.00000 0.00000 3.11187 D59 1.02159 0.00000 0.00000 0.00000 0.00000 1.02160 D60 -3.11832 -0.00000 0.00000 0.00000 0.00000 -3.11831 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02726 D63 1.93801 -0.00000 0.00000 0.00000 0.00000 1.93801 D64 -1.23222 -0.00000 0.00000 0.00000 0.00000 -1.23221 D65 -2.16752 -0.00000 0.00000 0.00000 0.00000 -2.16752 D66 0.94544 0.00000 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0.00000 -0.00872 D85 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13463 0.00000 0.00000 -0.00001 -0.00001 -3.13464 D87 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D88 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00177 D89 -3.04033 -0.00000 0.00000 -0.00006 -0.00006 -3.04039 D90 0.10201 -0.00000 0.00000 -0.00006 -0.00006 0.10194 D91 0.10666 -0.00000 0.00000 -0.00007 -0.00007 0.10659 D92 -3.03419 -0.00000 0.00000 -0.00007 -0.00007 -3.03426 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13602 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12862 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.445182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730752 2.573135 2 9 0 -3.567917 -1.090224 1.752933 3 9 0 -7.014347 -1.105423 -1.411755 4 8 0 -0.869916 0.259115 -1.274027 5 7 0 -2.106304 2.040717 0.703480 6 7 0 1.543501 -1.027871 0.242234 7 7 0 -1.797460 2.734072 -0.414091 8 7 0 -3.462435 3.760852 0.708592 9 7 0 8.630855 0.988208 -1.660694 10 6 0 -1.555182 -0.221017 -0.146505 11 6 0 -0.890259 -1.574980 0.260691 12 6 0 -1.417046 0.802583 1.005374 13 6 0 -3.035682 -0.462141 -0.472677 14 6 0 -0.804279 -2.529808 -0.933114 15 6 0 0.472515 -1.397060 0.874958 16 6 0 -3.968321 -0.881648 0.476792 17 6 0 -3.517373 -0.273635 -1.770357 18 6 0 2.644711 -0.978640 1.067317 19 6 0 -5.305812 -1.104427 0.193779 20 6 0 -4.851174 -0.484634 -2.105997 21 6 0 -3.101087 2.664941 1.355265 22 6 0 2.396622 -1.327560 2.372468 23 6 0 -5.725535 -0.896827 -1.112145 24 6 0 3.938126 -0.566814 0.502324 25 6 0 -2.640846 3.753585 -0.366392 26 6 0 5.121914 -0.609000 1.254149 27 6 0 3.997749 -0.117081 -0.824964 28 6 0 6.328519 -0.209949 0.703449 29 6 0 5.199914 0.283656 -1.386345 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618763 0.652836 -1.196236 32 1 0 -1.537151 -2.017063 1.025089 33 1 0 -0.355834 1.022710 1.147669 34 1 0 -1.831611 0.413289 1.935267 35 1 0 -0.144040 -2.117020 -1.697064 36 1 0 -1.793261 -2.690971 -1.369761 37 1 0 -0.407325 -3.496456 -0.612084 38 1 0 -1.048427 1.217789 -1.335577 39 1 0 -2.809544 0.040309 -2.529204 40 1 0 -5.992641 -1.428028 0.966600 41 1 0 -5.212716 -0.335083 -3.117053 42 1 0 -3.517939 2.295156 2.281811 43 1 0 3.079461 -1.364567 3.209118 44 1 0 -2.653865 4.514877 -1.134212 45 1 0 5.107763 -0.963833 2.279559 46 1 0 3.082833 -0.086474 -1.406071 47 1 0 7.238775 -0.247451 1.292404 48 1 0 5.236071 0.631711 -2.413286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083346 3.611157 6.201718 2.934841 0.000000 6 N 2.562674 5.330356 8.716562 3.127293 4.790621 7 N 5.942571 4.738750 6.553851 2.779431 1.350959 8 N 7.164028 4.963336 6.386907 4.786867 2.190430 9 N 9.355744 12.836774 15.786627 9.536547 11.044622 10 C 3.867716 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103487 6.365691 2.391585 3.840324 12 C 3.680109 2.961049 6.388488 2.406320 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917427 14 C 3.915046 4.113994 6.389282 2.810449 5.026271 15 C 1.751724 4.146093 7.833723 3.027074 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472565 17 C 6.256462 3.617036 3.612381 2.745759 3.669769 18 C 2.539318 6.251342 9.972928 4.400743 5.641014 19 C 6.530438 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134701 4.669568 21 C 5.965352 3.804909 6.098004 4.204676 1.343158 22 C 1.713465 6.001323 10.145739 5.146333 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131508 5.191806 6.585956 25 C 7.083213 5.367819 6.620443 4.021357 2.089085 26 C 4.708440 8.717427 12.435526 6.561046 7.718249 27 C 4.974110 8.051823 11.071920 4.902789 6.652194 28 C 6.082934 9.990783 13.539130 7.479833 8.729933 29 C 6.292520 9.413686 12.293021 6.070919 7.799709 30 C 6.769716 10.309805 13.480322 7.274466 8.771646 31 C 8.195134 11.699473 14.739940 8.498161 10.005601 32 H 2.771163 2.347935 6.063742 3.303351 4.110103 33 H 3.289654 3.892083 7.444152 2.590746 2.073110 34 H 3.410936 2.304030 6.353723 3.353833 2.059436 35 H 4.378510 4.967869 6.950241 2.520293 5.186508 36 H 4.785720 3.932305 5.456690 3.092692 5.175441 37 H 3.819359 4.623051 7.071722 3.841416 5.939488 38 H 5.213691 4.605827 6.402759 0.977092 2.440095 39 H 6.464824 4.493321 4.499085 2.320668 3.866060 40 H 6.931586 2.571326 2.608549 5.840306 5.215845 41 H 8.354728 5.195418 2.597564 4.754969 5.467238 42 H 5.869569 3.426807 6.118108 4.878676 2.132741 43 H 2.448619 6.810534 11.104260 6.191326 6.690765 44 H 8.018337 6.370891 7.118890 4.616657 3.130240 45 H 4.440944 8.692567 12.672466 7.060894 7.972083 46 H 4.900067 7.430969 10.148465 3.970024 5.991852 47 H 6.784564 10.849283 14.532725 8.520214 9.639141 48 H 7.115455 9.891039 12.413438 6.222525 8.100000 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646681 12.631260 0.000000 10 C 3.225518 2.977055 4.497120 10.368719 0.000000 11 C 2.494565 4.454916 5.940354 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428178 4.405812 11.816217 1.535060 14 C 3.024785 5.381842 7.023773 10.095917 2.552082 15 C 1.297555 4.886787 6.489651 8.870035 2.556955 16 C 5.518748 4.310422 4.675731 12.915279 2.578405 17 C 5.498349 3.720733 4.735535 12.214078 2.547520 18 C 1.376898 5.975926 7.738780 6.866181 4.436943 19 C 6.849912 5.235658 5.228193 14.214389 3.868260 20 C 6.833825 4.748450 5.279645 13.569549 3.843523 21 C 6.037209 2.198828 1.322792 12.228896 3.601929 22 C 2.314201 6.469319 7.936559 7.777843 4.815227 23 C 7.395295 5.394485 5.489141 14.490002 4.333707 24 C 2.452437 6.680765 8.575520 5.396151 5.542291 25 C 6.382907 1.324002 1.353016 11.677917 4.126073 26 C 3.742254 7.863644 9.648020 4.833223 6.833445 27 C 2.826974 6.471657 8.546608 4.835884 5.595190 28 C 4.876281 8.714798 10.565514 3.510769 7.929394 29 C 4.212093 7.477504 9.566397 3.513262 6.886452 30 C 5.070274 8.547306 10.533284 2.592311 7.958393 31 C 6.465507 9.675151 11.665380 1.162981 9.275064 32 H 3.328931 4.971146 6.098458 10.937707 2.144467 33 H 2.938055 2.728762 4.164275 9.415342 2.158744 34 H 4.041619 3.302527 3.920523 11.078116 2.193748 35 H 2.791938 5.283267 7.165773 9.308197 2.826726 36 H 4.061824 5.508577 6.980811 11.058172 2.766534 37 H 3.260290 6.386795 7.984134 10.143987 3.501833 38 H 3.774992 1.925955 4.058723 9.687461 1.934129 39 H 5.269808 3.571327 4.975141 11.512408 2.705360 40 H 7.581443 6.068684 5.778666 15.052824 4.731482 41 H 7.577020 5.328198 5.871603 13.982723 4.713250 42 H 6.389097 3.228093 2.150899 12.839184 4.010021 43 H 3.357817 7.328768 8.678649 7.750393 5.835051 44 H 7.087633 2.103157 2.149015 11.834673 4.960984 45 H 4.105941 8.283258 9.911553 5.634558 7.129684 46 H 2.443906 5.723353 7.881260 5.656882 4.807888 47 H 5.843634 9.667221 11.442169 3.490778 8.910939 48 H 4.841598 7.608368 9.757134 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395454 3.836069 4.488342 17 C 3.566565 3.643391 1.396974 3.626592 4.917213 18 C 3.674545 4.435591 5.908064 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854421 5.825694 20 C 4.741194 4.809448 2.442182 4.683562 6.169302 21 C 4.905383 2.535112 3.622746 6.123514 5.431499 22 C 3.914640 4.577174 6.193039 4.755842 2.439171 23 C 5.071929 5.092637 2.798781 5.188202 6.527988 24 C 4.938430 5.550331 7.042413 5.329562 3.583102 25 C 5.643704 3.476757 4.235509 6.570782 6.145169 26 C 6.169789 6.694211 8.339656 6.602528 4.730933 27 C 5.215049 5.789294 7.050697 5.375166 4.117687 28 C 7.360034 7.817299 9.441141 7.677036 5.977577 29 C 6.577041 7.055053 8.319619 6.646151 5.503326 30 C 7.541239 7.980811 9.438548 7.701965 6.306682 31 C 8.915674 9.301363 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141393 2.572123 34 H 2.764699 1.090007 2.830964 4.236135 3.116186 35 H 2.164129 4.177056 3.549556 1.090838 2.741127 36 H 2.172377 4.241194 2.704821 1.093032 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405894 2.741522 3.777044 3.746620 39 H 3.751843 3.874707 2.129061 3.629613 4.942293 40 H 5.153078 5.090501 3.427545 5.633999 6.465880 41 H 5.624068 5.718024 3.427586 5.387089 7.027503 42 H 5.095840 2.875903 3.927144 6.401560 5.615641 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491719 4.459672 5.035287 7.286219 6.982980 45 H 6.358112 6.878728 8.610586 6.908384 4.862726 46 H 4.558421 5.182123 6.200692 4.615539 3.706006 47 H 8.301082 8.724001 10.427180 8.651751 6.875909 48 H 7.039287 7.482005 8.566469 6.976527 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755277 4.310225 6.809758 4.518628 4.996294 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168527 25 C 4.894745 4.354069 7.237858 5.569211 5.086676 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107860 7.575970 2.480669 9.411107 8.948719 28 C 10.321214 10.152111 3.780704 11.679791 11.530567 29 C 9.427924 8.743519 3.760706 10.714189 10.106065 30 C 10.462557 9.972274 4.273898 11.786861 11.347208 31 C 11.807378 11.189346 5.703207 13.117345 12.554714 32 H 2.738683 3.843871 4.309070 3.965701 4.809864 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893016 4.128596 4.767417 4.172087 5.124045 35 H 4.569126 3.844843 4.088379 5.589680 4.998902 36 H 3.378505 2.996090 5.344813 4.159303 3.841979 37 H 4.550116 4.626075 4.298221 5.510571 5.572311 38 H 4.027169 2.917031 4.923157 5.084972 4.237059 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925373 3.400319 1.084118 42 H 3.681443 4.797787 7.083149 4.371903 5.362612 43 H 7.574301 8.336877 2.219293 8.914749 9.587476 44 H 5.783217 4.907154 7.943574 6.353972 5.546858 45 H 9.253757 9.553594 2.745245 10.621336 10.892344 46 H 7.341406 6.612900 2.665625 8.600297 7.974766 47 H 11.254618 11.183734 4.657330 12.621729 12.560743 48 H 9.765431 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065769 8.848586 0.000000 24 C 7.792450 2.540160 9.803150 0.000000 25 C 2.088318 7.661297 5.630078 7.918547 0.000000 26 C 8.851365 3.032192 11.106274 1.402987 9.050897 27 C 7.930102 3.775240 9.758725 1.402679 7.698265 28 C 9.879643 4.415258 12.209357 2.425239 9.864262 29 C 9.060550 4.958139 10.992459 2.425382 8.634710 30 C 9.979901 5.222074 12.164124 2.803842 9.679825 31 C 11.201514 6.627849 13.434240 4.233171 10.750016 32 H 4.947330 4.214904 4.833762 5.688160 6.037776 33 H 3.205688 3.820984 6.133927 4.623975 3.869281 34 H 2.649134 4.593436 5.115248 6.025263 4.136432 35 H 6.397499 4.862026 5.743177 4.889226 6.516803 36 H 6.149957 5.780855 4.329908 6.392616 6.577040 37 H 7.006399 4.633981 5.940664 5.357952 7.590261 38 H 3.680801 5.665401 5.137787 5.606104 3.147281 39 H 4.697104 7.280221 3.374801 7.422251 4.300538 40 H 5.026384 8.506838 2.162106 9.978847 6.313518 41 H 5.784527 9.435141 2.144341 9.843348 5.558584 42 H 1.081200 6.936449 5.155693 8.182320 3.147902 43 H 7.607423 1.080565 9.819370 2.949652 8.467683 44 H 3.133651 8.481645 6.222714 8.482699 1.081334 45 H 9.022613 2.737008 11.352025 2.164310 9.449657 46 H 7.310002 4.035906 8.850446 2.145746 6.970472 47 H 10.742380 5.077364 13.201396 3.408886 10.787344 48 H 9.372525 5.899548 11.143886 3.409092 8.716748 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137406 8.076997 7.516407 8.392070 33 H 5.716602 4.913663 6.811561 6.150916 7.004306 34 H 7.061197 6.471600 8.276082 7.777677 8.598575 35 H 6.222062 4.681317 7.161941 5.866655 7.015295 36 H 7.683694 6.360621 8.741681 7.599551 8.710864 37 H 6.510968 5.556093 7.609425 6.806604 7.744247 38 H 6.936638 5.244664 7.785589 6.317987 7.521593 39 H 8.811548 7.019148 9.696230 8.094243 9.382619 40 H 11.148400 10.234069 12.384020 11.564580 12.581121 41 H 11.224394 9.493886 12.157796 10.573602 11.867260 42 H 9.172637 8.482718 10.282000 9.669667 10.513949 43 H 2.926500 4.321260 4.262382 5.322710 5.304158 44 H 9.613591 8.111389 10.314272 8.924609 10.002790 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263549 0.000000 34 H 9.958577 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242082 4.737530 0.000000 36 H 9.989862 2.501011 4.711165 4.534437 1.776647 37 H 9.054057 2.479001 4.849973 4.878903 1.774639 38 H 8.686701 4.034336 2.585392 3.458181 3.474124 39 H 10.530982 4.299392 4.528266 4.585517 3.528660 40 H 13.938371 4.494638 6.149186 4.652197 6.463432 41 H 13.012009 5.787589 6.604601 6.125183 5.557261 42 H 11.782196 4.908982 3.592257 2.550533 6.832418 43 H 6.639452 5.148674 4.663680 5.376067 5.918426 44 H 10.974794 6.969639 4.762684 5.188528 7.113233 45 H 4.582564 6.843820 5.922704 7.083072 6.687660 46 H 4.600573 5.566145 4.424512 5.963729 3.823676 47 H 2.673619 8.956554 7.701451 9.117113 8.181575 48 H 2.675608 8.044562 6.640985 8.301190 6.083921 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812334 0.000000 39 H 3.136404 4.685586 2.431611 0.000000 40 H 4.968743 6.161688 6.061816 4.950633 0.000000 41 H 4.505099 6.273830 4.788149 2.502344 4.298725 42 H 6.416382 7.182849 4.510511 5.360226 4.660046 43 H 6.816810 5.595016 6.660501 8.341606 9.345371 44 H 7.260879 8.336727 3.672706 4.689562 7.132948 45 H 7.995290 6.722497 7.465076 9.317524 11.187417 46 H 5.528201 4.943641 4.332826 5.999800 9.475947 47 H 9.728082 8.523259 8.816515 10.754358 13.287975 48 H 7.844786 7.220389 6.403114 8.068154 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480481 7.601260 0.000000 44 H 5.831079 4.164493 9.289962 0.000000 45 H 11.663234 9.220832 2.266865 10.095195 0.000000 46 H 8.473807 7.927347 4.788893 7.359079 4.295808 47 H 13.209490 11.097327 4.713983 11.244224 2.455380 48 H 10.516993 10.071926 6.344094 8.886287 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708169070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3524. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3524. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3224 621. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000307 -0.000001344 -0.000000883 2 9 0.000000202 -0.000001117 -0.000000240 3 9 -0.000000112 0.000000418 -0.000000076 4 8 -0.000000216 0.000000635 0.000000265 5 7 -0.000000197 -0.000000341 0.000001204 6 7 0.000000064 -0.000000108 -0.000000519 7 7 -0.000000173 0.000000108 0.000001587 8 7 -0.000000109 -0.000000602 0.000002335 9 7 -0.000000179 0.000001253 -0.000000030 10 6 0.000000072 0.000000032 -0.000000009 11 6 0.000000127 -0.000000178 -0.000000755 12 6 0.000000077 -0.000000607 0.000000503 13 6 -0.000000062 0.000000049 0.000000172 14 6 -0.000000013 0.000000489 -0.000001197 15 6 0.000000032 -0.000000404 -0.000000853 16 6 0.000000214 -0.000000413 -0.000000296 17 6 -0.000000110 0.000000786 0.000000145 18 6 0.000000328 -0.000000409 -0.000000518 19 6 -0.000000104 -0.000000352 -0.000000313 20 6 -0.000000103 0.000000890 0.000000100 21 6 -0.000000020 -0.000000832 0.000001748 22 6 0.000000192 -0.000001146 -0.000000918 23 6 0.000000023 0.000000281 0.000000175 24 6 0.000000008 -0.000000113 -0.000000600 25 6 -0.000000057 -0.000000054 0.000002255 26 6 0.000000014 -0.000000431 -0.000000721 27 6 -0.000000044 0.000000585 -0.000000105 28 6 0.000000035 -0.000000070 -0.000000616 29 6 -0.000000115 0.000000977 -0.000000122 30 6 -0.000000092 0.000000574 -0.000000218 31 6 -0.000000033 0.000001064 -0.000000184 32 1 0.000000141 -0.000000668 -0.000000898 33 1 0.000000021 -0.000000609 0.000000640 34 1 0.000000086 -0.000001144 0.000000414 35 1 -0.000000021 0.000000898 -0.000001068 36 1 0.000000002 0.000000623 -0.000001283 37 1 0.000000141 0.000000267 -0.000001802 38 1 -0.000000081 0.000000662 0.000000785 39 1 -0.000000185 0.000001210 0.000000274 40 1 0.000000173 -0.000000797 -0.000000278 41 1 -0.000000204 0.000001413 0.000000244 42 1 0.000000002 -0.000001418 0.000001549 43 1 0.000000266 -0.000001573 -0.000000942 44 1 -0.000000314 0.000000483 0.000002652 45 1 0.000000207 -0.000001018 -0.000000805 46 1 -0.000000115 0.000000894 -0.000000233 47 1 0.000000111 -0.000000367 -0.000000593 48 1 -0.000000186 0.000001527 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000724 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 0.000000040 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 19 116 DE= -5.73D-11 DEPred=-1.45D-11 R= 3.96D+00 Trust test= 3.96D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00138 0.00266 0.00331 0.00358 0.00537 Eigenvalues --- 0.00599 0.00968 0.01314 0.01453 0.01487 Eigenvalues --- 0.01799 0.01931 0.01974 0.02055 0.02063 Eigenvalues --- 0.02126 0.02132 0.02153 0.02163 0.02175 Eigenvalues --- 0.02186 0.02195 0.02202 0.02227 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02297 0.02474 Eigenvalues --- 0.02488 0.02559 0.02624 0.02888 0.03882 Eigenvalues --- 0.04845 0.04925 0.05508 0.05605 0.05667 Eigenvalues --- 0.05695 0.05855 0.06202 0.06512 0.06760 Eigenvalues --- 0.06903 0.08254 0.08333 0.09351 0.12380 Eigenvalues --- 0.14565 0.14854 0.15439 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16070 0.16095 0.16209 0.16938 0.17597 Eigenvalues --- 0.17818 0.18704 0.20311 0.22034 0.22247 Eigenvalues --- 0.22750 0.22877 0.23319 0.23992 0.24099 Eigenvalues --- 0.24409 0.24693 0.24898 0.24986 0.25071 Eigenvalues --- 0.25263 0.25776 0.25839 0.26434 0.27148 Eigenvalues --- 0.27383 0.28463 0.29516 0.30347 0.30955 Eigenvalues --- 0.32407 0.33095 0.33804 0.34446 0.34497 Eigenvalues --- 0.34555 0.34594 0.34804 0.35099 0.35247 Eigenvalues --- 0.35398 0.35438 0.35485 0.35529 0.35549 Eigenvalues --- 0.35583 0.35673 0.35731 0.36040 0.36102 Eigenvalues --- 0.36329 0.41412 0.42163 0.42450 0.42866 Eigenvalues --- 0.43023 0.44550 0.45039 0.45657 0.46318 Eigenvalues --- 0.46659 0.47122 0.47531 0.47596 0.47745 Eigenvalues --- 0.48425 0.49053 0.49620 0.50096 0.52772 Eigenvalues --- 0.53206 0.54662 0.55678 0.56726 0.61024 Eigenvalues --- 0.63714 0.67451 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.75268014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37637558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 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2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 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-3.13603 D102 0.01370 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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=-7.559229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730740 2.573142 2 9 0 -3.567917 -1.090225 1.752935 3 9 0 -7.014346 -1.105436 -1.411754 4 8 0 -0.869917 0.259111 -1.274028 5 7 0 -2.106306 2.040720 0.703470 6 7 0 1.543501 -1.027869 0.242238 7 7 0 -1.797456 2.734071 -0.414101 8 7 0 -3.462431 3.760860 0.708574 9 7 0 8.630852 0.988211 -1.660695 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574979 0.260698 12 6 0 -1.417050 0.802587 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529811 -0.933104 15 6 0 0.472515 -1.397055 0.874963 16 6 0 -3.968320 -0.881652 0.476793 17 6 0 -3.517373 -0.273641 -1.770357 18 6 0 2.644712 -0.978637 1.067320 19 6 0 -5.305811 -1.104434 0.193780 20 6 0 -4.851174 -0.484643 -2.105996 21 6 0 -3.101089 2.664949 1.355251 22 6 0 2.396622 -1.327551 2.372474 23 6 0 -5.725534 -0.896836 -1.112144 24 6 0 3.938126 -0.566813 0.502326 25 6 0 -2.640838 3.753587 -0.366407 26 6 0 5.121922 -0.609044 1.254135 27 6 0 3.997740 -0.117037 -0.824947 28 6 0 6.328527 -0.209992 0.703434 29 6 0 5.199905 0.283701 -1.386329 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652839 -1.196236 32 1 0 -1.537151 -2.017059 1.025098 33 1 0 -0.355838 1.022714 1.147669 34 1 0 -1.831618 0.413296 1.935264 35 1 0 -0.144042 -2.117025 -1.697056 36 1 0 -1.793261 -2.690979 -1.369749 37 1 0 -0.407322 -3.496457 -0.612070 38 1 0 -1.048424 1.217785 -1.335579 39 1 0 -2.809545 0.040303 -2.529204 40 1 0 -5.992640 -1.428035 0.966602 41 1 0 -5.212716 -0.335095 -3.117053 42 1 0 -3.517945 2.295167 2.281797 43 1 0 3.079461 -1.364550 3.209124 44 1 0 -2.653853 4.514877 -1.134229 45 1 0 5.107777 -0.963917 2.279531 46 1 0 3.082818 -0.086398 -1.406043 47 1 0 7.238789 -0.247529 1.292377 48 1 0 5.236055 0.631791 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083348 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127294 4.790623 7 N 5.942569 4.738757 6.553859 2.779430 1.350959 8 N 7.164030 4.963349 6.386918 4.786866 2.190430 9 N 9.355743 12.836773 15.786626 9.536546 11.044619 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103483 6.365690 2.391586 3.840325 12 C 3.680110 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113989 6.389279 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226468 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251342 9.972928 4.400744 5.641017 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965355 3.804920 6.098009 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146333 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627494 11.131508 5.191807 6.585958 25 C 7.083211 5.367830 6.620455 4.021355 2.089085 26 C 4.708440 8.717433 12.435529 6.561054 7.718274 27 C 4.974109 8.051816 11.071916 4.902779 6.652169 28 C 6.082935 9.990789 13.539132 7.479840 8.729955 29 C 6.292519 9.413679 12.293017 6.070910 7.799685 30 C 6.769715 10.309804 13.480321 7.274465 8.771645 31 C 8.195133 11.699472 14.739939 8.498160 10.005599 32 H 2.771164 2.347930 6.063742 3.303352 4.110104 33 H 3.289653 3.892082 7.444152 2.590749 2.073110 34 H 3.410940 2.304029 6.353719 3.353833 2.059437 35 H 4.378512 4.967864 6.950236 2.520291 5.186506 36 H 4.785719 3.932298 5.456688 3.092694 5.175443 37 H 3.819359 4.623047 7.071722 3.841415 5.939488 38 H 5.213688 4.605830 6.402764 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467237 42 H 5.869574 3.426816 6.118108 4.878675 2.132741 43 H 2.448619 6.810534 11.104260 6.191325 6.690766 44 H 8.018335 6.370902 7.118907 4.616656 3.130240 45 H 4.440945 8.692579 12.672470 7.060907 7.972127 46 H 4.900065 7.430954 10.148458 3.970002 5.991801 47 H 6.784565 10.849293 14.532729 8.520225 9.639175 48 H 7.115453 9.891028 12.413432 6.222510 8.099960 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646673 12.631252 0.000000 10 C 3.225519 2.977055 4.497122 10.368718 0.000000 11 C 2.494565 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397245 1.547147 13 C 4.669054 3.428182 4.405817 11.816216 1.535060 14 C 3.024785 5.381842 7.023775 10.095918 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675742 12.915278 2.578404 17 C 5.498349 3.720736 4.735537 12.214077 2.547520 18 C 1.376899 5.975924 7.738781 6.866181 4.436944 19 C 6.849912 5.235666 5.228207 14.214389 3.868260 20 C 6.833825 4.748455 5.279651 13.569548 3.843523 21 C 6.037212 2.198828 1.322792 12.228893 3.601930 22 C 2.314201 6.469317 7.936560 7.777842 4.815228 23 C 7.395295 5.394493 5.489151 14.490002 4.333708 24 C 2.452437 6.680762 8.575520 5.396151 5.542292 25 C 6.382904 1.324001 1.353016 11.677906 4.126074 26 C 3.742252 7.863665 9.648047 4.833224 6.833453 27 C 2.826976 6.471624 8.546574 4.835885 5.595181 28 C 4.876279 8.714815 10.565536 3.510769 7.929401 29 C 4.212094 7.477473 9.566364 3.513262 6.886444 30 C 5.070274 8.547300 10.533278 2.592311 7.958393 31 C 6.465507 9.675144 11.665372 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938058 2.728760 4.164273 9.415344 2.158745 34 H 4.041624 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283264 7.165772 9.308200 2.826724 36 H 4.061824 5.508580 6.980815 11.058175 2.766535 37 H 3.260287 6.386795 7.984137 10.143986 3.501833 38 H 3.774990 1.925953 4.058722 9.687456 1.934130 39 H 5.269809 3.571326 4.975139 11.512407 2.705360 40 H 7.581441 6.068693 5.778681 15.052822 4.731482 41 H 7.577021 5.328201 5.871606 13.982722 4.713250 42 H 6.389101 3.228093 2.150899 12.839184 4.010021 43 H 3.357817 7.328764 8.678648 7.750391 5.835052 44 H 7.087629 2.103157 2.149015 11.834658 4.960986 45 H 4.105937 8.283298 9.911604 5.634558 7.129697 46 H 2.443910 5.723292 7.881198 5.656883 4.807869 47 H 5.843632 9.667251 11.442208 3.490778 8.910950 48 H 4.841601 7.608318 9.757078 3.495431 7.210157 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488340 17 C 3.566565 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825693 20 C 4.741194 4.809447 2.442182 4.683562 6.169301 21 C 4.905385 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938429 5.550335 7.042414 5.329561 3.583102 25 C 5.643704 3.476756 4.235515 6.570782 6.145167 26 C 6.169787 6.694232 8.339662 6.602515 4.730932 27 C 5.215051 5.789277 7.050690 5.375180 4.117688 28 C 7.360032 7.817317 9.441146 7.677026 5.977576 29 C 6.577042 7.055038 8.319612 6.646163 5.503326 30 C 7.541239 7.980813 9.438547 7.701966 6.306681 31 C 8.915675 9.301364 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153075 5.090501 3.427544 5.633994 6.465879 41 H 5.624068 5.718023 3.427586 5.387089 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615644 43 H 4.949361 5.456338 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358107 6.878764 8.610596 6.908361 4.862723 46 H 4.558425 5.182087 6.200678 4.615567 3.706008 47 H 8.301079 8.724028 10.427188 8.651735 6.875908 48 H 7.039290 7.481979 8.566458 6.976548 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809762 4.518636 4.996295 22 C 6.656194 7.297199 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264697 9.168527 25 C 4.894756 4.354073 7.237856 5.569225 5.086684 26 C 9.127490 9.159556 2.511587 10.493207 10.524666 27 C 8.107853 7.575965 2.480669 9.411101 8.948715 28 C 10.321219 10.152115 3.780704 11.679795 11.530570 29 C 9.427917 8.743514 3.760705 10.714184 10.106060 30 C 10.462556 9.972274 4.273897 11.786860 11.347207 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607653 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172084 5.124041 35 H 4.569121 3.844840 4.088380 5.589675 4.998899 36 H 3.378500 2.996093 5.344813 4.159298 3.841980 37 H 4.550114 4.626077 4.298218 5.510569 5.572312 38 H 4.027173 2.917035 4.923154 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150098 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797784 7.083155 4.371907 5.362609 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783229 4.907161 7.943571 6.353987 5.546869 45 H 9.253766 9.553601 2.745244 10.621343 10.892349 46 H 7.341393 6.612889 2.665625 8.600287 7.974758 47 H 11.254626 11.183740 4.657329 12.621736 12.560748 48 H 9.765420 8.823584 4.628496 10.997367 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792453 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630090 7.918543 0.000000 26 C 8.851394 3.032193 11.106278 1.402987 9.050920 27 C 7.930075 3.775238 9.758720 1.402678 7.698228 28 C 9.879666 4.415259 12.209360 2.425239 9.864280 29 C 9.060524 4.958137 10.992455 2.425382 8.634674 30 C 9.979900 5.222073 12.164123 2.803842 9.679816 31 C 11.201511 6.627848 13.434239 4.233171 10.750006 32 H 4.947333 4.214904 4.833761 5.688160 6.037778 33 H 3.205687 3.820985 6.133927 4.623980 3.869279 34 H 2.649134 4.593443 5.115244 6.025270 4.136432 35 H 6.397498 4.862028 5.743172 4.889227 6.516801 36 H 6.149960 5.780855 4.329905 6.392616 6.577044 37 H 7.006402 4.633978 5.940664 5.357948 7.590262 38 H 3.680800 5.665398 5.137792 5.606101 3.147279 39 H 4.697101 7.280222 3.374801 7.422252 4.300538 40 H 5.026394 8.506837 2.162106 9.978846 6.313532 41 H 5.784526 9.435142 2.144341 9.843348 5.558590 42 H 1.081201 6.936455 5.155693 8.182325 3.147903 43 H 7.607425 1.080565 9.819371 2.949652 8.467678 44 H 3.133651 8.481641 6.222729 8.482693 1.081334 45 H 9.022663 2.737011 11.352030 2.164309 9.449702 46 H 7.309949 4.035903 8.850438 2.145746 6.970406 47 H 10.742419 5.077365 13.201401 3.408886 10.787379 48 H 9.372480 5.899546 11.143879 3.409092 8.716688 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137408 8.076995 7.516409 8.392070 33 H 5.716627 4.913643 6.811582 6.150900 7.004309 34 H 7.061221 6.471587 8.276102 7.777666 8.598580 35 H 6.222051 4.681334 7.161933 5.866669 7.015297 36 H 7.683682 6.360635 8.741672 7.599563 8.710865 37 H 6.510945 5.556110 7.609406 6.806619 7.744244 38 H 6.936648 5.244642 7.785597 6.317966 7.521587 39 H 8.811553 7.019143 9.696234 8.094238 9.382619 40 H 11.148404 10.234063 12.384023 11.564574 12.581119 41 H 11.224396 9.493882 12.157798 10.573599 11.867259 42 H 9.172668 8.482695 10.282026 9.669646 10.513951 43 H 2.926503 4.321256 4.262384 5.322706 5.304156 44 H 9.613612 8.111349 10.314289 8.924568 10.002778 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257366 3.059554 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474123 39 H 10.530981 4.299394 4.528267 4.585514 3.528659 40 H 13.938369 4.494635 6.149186 4.652193 6.463426 41 H 13.012008 5.787589 6.604601 6.125179 5.557258 42 H 11.782197 4.908985 3.592256 2.550534 6.832417 43 H 6.639450 5.148674 4.663680 5.376073 5.918428 44 H 10.974779 6.969642 4.762682 5.188528 7.113230 45 H 4.582565 6.843814 5.922745 7.083110 6.687639 46 H 4.600573 5.566149 4.424469 5.963699 3.823710 47 H 2.673619 8.956551 7.701482 9.117143 8.181560 48 H 2.675608 8.044565 6.640956 8.301169 6.083945 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136411 4.685589 2.431615 0.000000 40 H 4.968737 6.161685 6.061821 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502343 4.298725 42 H 6.416383 7.182851 4.510509 5.360221 4.660052 43 H 6.816810 5.595016 6.660497 8.341607 9.345370 44 H 7.260885 8.336727 3.672705 4.689563 7.132965 45 H 7.995269 6.722458 7.465096 9.317531 11.187424 46 H 5.528228 4.943679 4.332784 5.999790 9.475936 47 H 9.728067 8.523231 8.816530 10.754364 13.287981 48 H 7.844807 7.220416 6.403082 8.068146 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601265 0.000000 44 H 5.831088 4.164493 9.289956 0.000000 45 H 11.663238 9.220885 2.266874 10.095239 0.000000 46 H 8.473800 7.927300 4.788888 7.359009 4.295807 47 H 13.209494 11.097369 4.713986 11.244257 2.455381 48 H 10.516987 10.071886 6.344089 8.886221 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706731150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1623 968. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000171 -0.000001319 -0.000001016 2 9 0.000000142 -0.000001109 -0.000000291 3 9 -0.000000092 0.000000408 -0.000000040 4 8 -0.000000044 0.000000576 0.000000207 5 7 -0.000000126 -0.000000514 0.000001482 6 7 -0.000000003 -0.000000031 -0.000000590 7 7 -0.000000117 0.000000129 0.000001548 8 7 -0.000000083 -0.000000612 0.000002287 9 7 -0.000000247 0.000001265 0.000000002 10 6 -0.000000020 -0.000000088 0.000000159 11 6 0.000000076 -0.000000153 -0.000000711 12 6 0.000000057 -0.000000623 0.000000551 13 6 -0.000000030 0.000000150 -0.000000219 14 6 0.000000080 0.000000404 -0.000001300 15 6 0.000000277 -0.000000498 -0.000000660 16 6 0.000000025 -0.000000479 0.000000016 17 6 -0.000000106 0.000000776 0.000000190 18 6 -0.000000091 -0.000000475 -0.000000792 19 6 0.000000084 -0.000000364 -0.000000106 20 6 -0.000000188 0.000000874 0.000000171 21 6 0.000000017 -0.000000918 0.000001628 22 6 0.000000283 -0.000001212 -0.000000703 23 6 0.000000061 0.000000372 -0.000000152 24 6 0.000000141 -0.000000084 -0.000000471 25 6 -0.000000314 0.000000196 0.000002281 26 6 0.000000245 -0.000000411 -0.000000601 27 6 -0.000000098 0.000000643 -0.000000453 28 6 -0.000000029 -0.000000114 -0.000000431 29 6 -0.000000064 0.000000957 -0.000000161 30 6 -0.000000036 0.000000653 -0.000000323 31 6 -0.000000058 0.000000987 -0.000000170 32 1 0.000000203 -0.000000610 -0.000000918 33 1 0.000000045 -0.000000633 0.000000628 34 1 0.000000108 -0.000001136 0.000000393 35 1 -0.000000036 0.000000889 -0.000001059 36 1 0.000000036 0.000000653 -0.000001248 37 1 0.000000095 0.000000319 -0.000001786 38 1 -0.000000180 0.000000707 0.000000779 39 1 -0.000000178 0.000001205 0.000000286 40 1 0.000000121 -0.000000814 -0.000000276 41 1 -0.000000207 0.000001411 0.000000246 42 1 0.000000066 -0.000001345 0.000001489 43 1 0.000000322 -0.000001578 -0.000000870 44 1 -0.000000285 0.000000476 0.000002633 45 1 0.000000193 -0.000000971 -0.000000826 46 1 -0.000000093 0.000000875 -0.000000214 47 1 0.000000100 -0.000000351 -0.000000582 48 1 -0.000000222 0.000001518 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002633 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000037 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 19 117 DE= -4.55D-13 DEPred=-7.56D-12 R= 6.02D-02 Trust test= 6.02D-02 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00156 0.00235 0.00332 0.00354 0.00538 Eigenvalues --- 0.00596 0.00969 0.01308 0.01446 0.01492 Eigenvalues --- 0.01799 0.01931 0.01971 0.02056 0.02063 Eigenvalues --- 0.02126 0.02131 0.02153 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02239 Eigenvalues --- 0.02246 0.02265 0.02269 0.02296 0.02480 Eigenvalues --- 0.02488 0.02558 0.02627 0.02888 0.03881 Eigenvalues --- 0.04854 0.04930 0.05503 0.05605 0.05654 Eigenvalues --- 0.05697 0.05848 0.06214 0.06509 0.06759 Eigenvalues --- 0.06877 0.08274 0.08336 0.09345 0.12369 Eigenvalues --- 0.14663 0.14854 0.15458 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16097 0.16206 0.16936 0.17644 Eigenvalues --- 0.17811 0.18699 0.20208 0.22034 0.22274 Eigenvalues --- 0.22750 0.22984 0.23313 0.24000 0.24111 Eigenvalues --- 0.24446 0.24694 0.24917 0.24986 0.25088 Eigenvalues --- 0.25264 0.25777 0.25838 0.26437 0.27165 Eigenvalues --- 0.27378 0.28477 0.29516 0.30328 0.31008 Eigenvalues --- 0.32415 0.33127 0.33807 0.34446 0.34496 Eigenvalues --- 0.34561 0.34594 0.34805 0.35084 0.35243 Eigenvalues --- 0.35398 0.35438 0.35487 0.35528 0.35547 Eigenvalues --- 0.35589 0.35671 0.35756 0.36037 0.36113 Eigenvalues --- 0.36332 0.41422 0.42163 0.42483 0.42866 Eigenvalues --- 0.43147 0.44629 0.45059 0.45663 0.46347 Eigenvalues --- 0.46656 0.47130 0.47530 0.47602 0.47723 Eigenvalues --- 0.48424 0.49059 0.49750 0.50106 0.52832 Eigenvalues --- 0.53240 0.54681 0.55714 0.56725 0.61021 Eigenvalues --- 0.63692 0.67501 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.62102404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55794018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 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 0.000030 0.000004 NO Predicted change in Energy=-9.632885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730745 2.573136 2 9 0 -3.567918 -1.090229 1.752931 3 9 0 -7.014345 -1.105426 -1.411761 4 8 0 -0.869916 0.259120 -1.274024 5 7 0 -2.106308 2.040717 0.703484 6 7 0 1.543502 -1.027869 0.242234 7 7 0 -1.797463 2.734075 -0.414084 8 7 0 -3.462442 3.760850 0.708597 9 7 0 8.630858 0.988196 -1.660700 10 6 0 -1.555182 -0.221015 -0.146503 11 6 0 -0.890258 -1.574978 0.260691 12 6 0 -1.417049 0.802584 1.005378 13 6 0 -3.035682 -0.462140 -0.472677 14 6 0 -0.804277 -2.529804 -0.933115 15 6 0 0.472516 -1.397057 0.874958 16 6 0 -3.968321 -0.881651 0.476789 17 6 0 -3.517371 -0.273631 -1.770358 18 6 0 2.644712 -0.978637 1.067317 19 6 0 -5.305812 -1.104431 0.193775 20 6 0 -4.851172 -0.484632 -2.105999 21 6 0 -3.101094 2.664938 1.355269 22 6 0 2.396622 -1.327555 2.372469 23 6 0 -5.725533 -0.896828 -1.112149 24 6 0 3.938127 -0.566814 0.502324 25 6 0 -2.640849 3.753587 -0.366385 26 6 0 5.121914 -0.608991 1.254151 27 6 0 3.997752 -0.117092 -0.824968 28 6 0 6.328520 -0.209943 0.703449 29 6 0 5.199918 0.283642 -1.386351 30 6 0 6.375434 0.240839 -0.624071 31 6 0 7.618766 0.652827 -1.196240 32 1 0 -1.537150 -2.017063 1.025089 33 1 0 -0.355838 1.022711 1.147674 34 1 0 -1.831615 0.413287 1.935270 35 1 0 -0.144040 -2.117014 -1.697065 36 1 0 -1.793259 -2.690969 -1.369762 37 1 0 -0.407321 -3.496452 -0.612087 38 1 0 -1.048427 1.217794 -1.335572 39 1 0 -2.809542 0.040316 -2.529203 40 1 0 -5.992641 -1.428035 0.966594 41 1 0 -5.212713 -0.335079 -3.117055 42 1 0 -3.517948 2.295150 2.281813 43 1 0 3.079461 -1.364561 3.209119 44 1 0 -2.653868 4.514880 -1.134203 45 1 0 5.107761 -0.963814 2.279564 46 1 0 3.082837 -0.086492 -1.406077 47 1 0 7.238774 -0.247438 1.292407 48 1 0 5.236076 0.631687 -2.413295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083342 3.611158 6.201718 2.934841 0.000000 6 N 2.562674 5.330357 8.716562 3.127294 4.790625 7 N 5.942566 4.738752 6.553853 2.779431 1.350959 8 N 7.164024 4.963339 6.386907 4.786866 2.190430 9 N 9.355744 12.836778 15.786627 9.536549 11.044632 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680105 2.961049 6.388488 2.406320 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917427 14 C 3.915049 4.113992 6.389280 2.810449 5.026271 15 C 1.751724 4.146093 7.833723 3.027072 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472566 17 C 6.256461 3.617036 3.612381 2.745759 3.669768 18 C 2.539318 6.251344 9.972928 4.400742 5.641017 19 C 6.530438 2.334832 2.344533 4.867328 4.515372 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965349 3.804910 6.098003 4.204675 1.343158 22 C 1.713465 6.001324 10.145740 5.146330 5.865760 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627497 11.131508 5.191807 6.585961 25 C 7.083208 5.367822 6.620445 4.021356 2.089085 26 C 4.708441 8.717428 12.435526 6.561045 7.718250 27 C 4.974110 8.051827 11.071920 4.902793 6.652207 28 C 6.082935 9.990786 13.539130 7.479832 8.729936 29 C 6.292520 9.413690 12.293021 6.070923 7.799722 30 C 6.769716 10.309808 13.480322 7.274467 8.771655 31 C 8.195134 11.699477 14.739940 8.498163 10.005611 32 H 2.771164 2.347934 6.063744 3.303351 4.110103 33 H 3.289649 3.892083 7.444152 2.590747 2.073110 34 H 3.410933 2.304030 6.353723 3.353833 2.059436 35 H 4.378513 4.967867 6.950237 2.520293 5.186507 36 H 4.785721 3.932301 5.456688 3.092694 5.175442 37 H 3.819362 4.623050 7.071722 3.841416 5.939488 38 H 5.213686 4.605828 6.402760 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320668 3.866059 40 H 6.931587 2.571326 2.608550 5.840306 5.215846 41 H 8.354728 5.195418 2.597564 4.754969 5.467237 42 H 5.869566 3.426807 6.118105 4.878675 2.132741 43 H 2.448618 6.810535 11.104260 6.191323 6.690764 44 H 8.018331 6.370893 7.118893 4.616658 3.130240 45 H 4.440945 8.692568 12.672466 7.060891 7.972078 46 H 4.900067 7.430973 10.148465 3.970031 5.991869 47 H 6.784564 10.849285 14.532724 8.520213 9.639142 48 H 7.115455 9.891044 12.413438 6.222530 8.100018 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646690 12.631274 0.000000 10 C 3.225519 2.977055 4.497120 10.368722 0.000000 11 C 2.494565 4.454916 5.940354 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397253 1.547147 13 C 4.669055 3.428178 4.405812 11.816219 1.535060 14 C 3.024784 5.381842 7.023773 10.095914 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518748 4.310424 4.675732 12.915281 2.578404 17 C 5.498349 3.720734 4.735533 12.214078 2.547520 18 C 1.376899 5.975927 7.738782 6.866181 4.436943 19 C 6.849913 5.235660 5.228195 14.214391 3.868260 20 C 6.833825 4.748451 5.279644 13.569548 3.843523 21 C 6.037214 2.198828 1.322792 12.228910 3.601929 22 C 2.314201 6.469317 7.936558 7.777844 4.815227 23 C 7.395295 5.394487 5.489141 14.490003 4.333707 24 C 2.452437 6.680768 8.575526 5.396151 5.542292 25 C 6.382909 1.324002 1.353016 11.677929 4.126073 26 C 3.742254 7.863642 9.648020 4.833223 6.833445 27 C 2.826973 6.471669 8.546622 4.835885 5.595194 28 C 4.876281 8.714798 10.565517 3.510769 7.929394 29 C 4.212093 7.477517 9.566413 3.513262 6.886456 30 C 5.070274 8.547314 10.533294 2.592311 7.958396 31 C 6.465507 9.675160 11.665392 1.162981 9.275067 32 H 3.328931 4.971146 6.098458 10.937706 2.144467 33 H 2.938060 2.728761 4.164274 9.415352 2.158744 34 H 4.041623 3.302527 3.920523 11.078126 2.193748 35 H 2.791938 5.283267 7.165772 9.308195 2.826725 36 H 4.061823 5.508578 6.980810 11.058170 2.766534 37 H 3.260287 6.386796 7.984134 10.143980 3.501833 38 H 3.774993 1.925955 4.058723 9.687465 1.934129 39 H 5.269808 3.571326 4.975139 11.512408 2.705360 40 H 7.581443 6.068686 5.778668 15.052826 4.731482 41 H 7.577020 5.328198 5.871601 13.982721 4.713250 42 H 6.389101 3.228093 2.150899 12.839198 4.010020 43 H 3.357817 7.328765 8.678648 7.750394 5.835050 44 H 7.087635 2.103157 2.149015 11.834684 4.960985 45 H 4.105942 8.283251 9.911547 5.634557 7.129682 46 H 2.443905 5.723371 7.881280 5.656883 4.807894 47 H 5.843634 9.667218 11.442169 3.490778 8.910939 48 H 4.841598 7.608387 9.757156 3.495431 7.210176 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836067 4.488342 17 C 3.566565 3.643391 1.396974 3.626592 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741194 4.809448 2.442182 4.683561 6.169301 21 C 4.905384 2.535112 3.622745 6.123513 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092637 2.798781 5.188200 6.527988 24 C 4.938430 5.550336 7.042414 5.329561 3.583102 25 C 5.643704 3.476756 4.235510 6.570782 6.145169 26 C 6.169790 6.694212 8.339656 6.602529 4.730934 27 C 5.215048 5.789304 7.050699 5.375161 4.117687 28 C 7.360034 7.817302 9.441141 7.677036 5.977577 29 C 6.577040 7.055064 8.319621 6.646146 5.503325 30 C 7.541239 7.980819 9.438549 7.701963 6.306682 31 C 8.915674 9.301371 10.737036 9.008109 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830964 4.236135 3.116188 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405894 2.741523 3.777045 3.746619 39 H 3.751844 3.874706 2.129061 3.629614 4.942293 40 H 5.153077 5.090501 3.427544 5.633996 6.465881 41 H 5.624068 5.718024 3.427586 5.387088 7.027503 42 H 5.095840 2.875903 3.927142 6.401559 5.615642 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982980 45 H 6.358113 6.878726 8.610585 6.908388 4.862727 46 H 4.558420 5.182138 6.200695 4.615530 3.706005 47 H 8.301082 8.724002 10.427179 8.651752 6.875910 48 H 7.039286 7.482019 8.566472 6.976520 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755277 4.310223 6.809762 4.518628 4.996293 22 C 6.656194 7.297197 1.373577 8.007744 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799711 1.470285 9.264699 9.168527 25 C 4.894747 4.354069 7.237859 5.569214 5.086677 26 C 9.127486 9.159550 2.511588 10.493203 10.524662 27 C 8.107863 7.575971 2.480669 9.411109 8.948720 28 C 10.321215 10.152110 3.780704 11.679792 11.530566 29 C 9.427926 8.743520 3.760706 10.714191 10.106065 30 C 10.462559 9.972274 4.273898 11.786863 11.347207 31 C 11.807380 11.189347 5.703207 13.117347 12.554713 32 H 2.738683 3.843872 4.309070 3.965702 4.809865 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893016 4.128596 4.767421 4.172087 5.124045 35 H 4.569123 3.844840 4.088380 5.589676 4.998899 36 H 3.378501 2.996091 5.344813 4.159299 3.841979 37 H 4.550115 4.626075 4.298220 5.510570 5.572311 38 H 4.027170 2.917032 4.923156 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867352 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681442 4.797784 7.083154 4.371901 5.362609 43 H 7.574302 8.336876 2.219293 8.914750 9.587476 44 H 5.783220 4.907155 7.943575 6.353975 5.546860 45 H 9.253756 9.553592 2.745245 10.621336 10.892343 46 H 7.341409 6.612902 2.665625 8.600300 7.974767 47 H 11.254618 11.183733 4.657330 12.621730 12.560741 48 H 9.765434 8.823594 4.628496 10.997378 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065769 8.848587 0.000000 24 C 7.792456 2.540160 9.803151 0.000000 25 C 2.088318 7.661294 5.630080 7.918551 0.000000 26 C 8.851367 3.032192 11.106274 1.402987 9.050895 27 C 7.930116 3.775241 9.758726 1.402679 7.698278 28 C 9.879647 4.415258 12.209357 2.425239 9.864263 29 C 9.060566 4.958140 10.992460 2.425382 8.634725 30 C 9.979912 5.222075 12.164124 2.803843 9.679833 31 C 11.201526 6.627849 13.434240 4.233171 10.750026 32 H 4.947330 4.214904 4.833763 5.688160 6.037776 33 H 3.205688 3.820982 6.133927 4.623982 3.869281 34 H 2.649134 4.593437 5.115247 6.025269 4.136432 35 H 6.397498 4.862028 5.743173 4.889225 6.516803 36 H 6.149956 5.780856 4.329905 6.392615 6.577041 37 H 7.006399 4.633981 5.940663 5.357948 7.590262 38 H 3.680800 5.665397 5.137788 5.606104 3.147281 39 H 4.697102 7.280220 3.374801 7.422251 4.300537 40 H 5.026384 8.506839 2.162106 9.978848 6.313521 41 H 5.784524 9.435140 2.144341 9.843347 5.558584 42 H 1.081200 6.936450 5.155690 8.182327 3.147903 43 H 7.607423 1.080565 9.819371 2.949653 8.467680 44 H 3.133651 8.481642 6.222717 8.482702 1.081334 45 H 9.022609 2.737008 11.352025 2.164310 9.449650 46 H 7.310021 4.035906 8.850447 2.145745 6.970491 47 H 10.742382 5.077364 13.201396 3.408886 10.787342 48 H 9.372545 5.899549 11.143887 3.409092 8.716768 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716603 4.913677 6.811564 6.150929 7.004315 34 H 7.061200 6.471610 8.276086 7.777688 8.598583 35 H 6.222064 4.681312 7.161943 5.866650 7.015293 36 H 7.683695 6.360617 8.741681 7.599547 8.710862 37 H 6.510969 5.556083 7.609423 6.806594 7.744240 38 H 6.936635 5.244670 7.785588 6.317993 7.521595 39 H 8.811547 7.019149 9.696228 8.094243 9.382619 40 H 11.148401 10.234071 12.384021 11.564582 12.581123 41 H 11.224393 9.493885 12.157795 10.573601 11.867258 42 H 9.172640 8.482732 10.282006 9.669683 10.513961 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613588 8.111402 10.314272 8.924624 10.002798 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320159 3.263549 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257360 3.059554 4.242084 4.737530 0.000000 36 H 9.989860 2.501010 4.711166 4.534436 1.776647 37 H 9.054050 2.479002 4.849973 4.878903 1.774639 38 H 8.686704 4.034336 2.585391 3.458181 3.474124 39 H 10.530981 4.299393 4.528266 4.585517 3.528658 40 H 13.938372 4.494638 6.149186 4.652196 6.463428 41 H 13.012007 5.787590 6.604601 6.125183 5.557258 42 H 11.782210 4.908981 3.592257 2.550533 6.832417 43 H 6.639453 5.148674 4.663679 5.376068 5.918428 44 H 10.974803 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843821 5.922700 7.083071 6.687666 46 H 4.600573 5.566143 4.424530 5.963742 3.823667 47 H 2.673619 8.956555 7.701452 9.117116 8.181577 48 H 2.675608 8.044561 6.641002 8.301204 6.083913 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812334 0.000000 39 H 3.136407 4.685587 2.431612 0.000000 40 H 4.968739 6.161686 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788150 2.502343 4.298725 42 H 6.416380 7.182848 4.510510 5.360223 4.660045 43 H 6.816811 5.595017 6.660497 8.341605 9.345372 44 H 7.260881 8.336727 3.672706 4.689561 7.132951 45 H 7.995294 6.722502 7.465070 9.317522 11.187418 46 H 5.528194 4.943627 4.332837 5.999802 9.475949 47 H 9.728084 8.523260 8.816512 10.754356 13.287976 48 H 7.844779 7.220375 6.403123 8.068155 11.905889 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480480 7.601262 0.000000 44 H 5.831080 4.164493 9.289959 0.000000 45 H 11.663233 9.220830 2.266864 10.095186 0.000000 46 H 8.473806 7.927365 4.788894 7.359099 4.295808 47 H 13.209488 11.097331 4.713983 11.244220 2.455380 48 H 10.516992 10.071946 6.344095 8.886309 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706776894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000258 -0.000001410 -0.000000987 2 9 0.000000179 -0.000001101 -0.000000317 3 9 -0.000000093 0.000000413 -0.000000059 4 8 -0.000000155 0.000000645 0.000000197 5 7 -0.000000146 -0.000000505 0.000001188 6 7 0.000000175 -0.000000118 -0.000000570 7 7 -0.000000095 0.000000185 0.000001661 8 7 -0.000000080 -0.000000464 0.000002251 9 7 -0.000000149 0.000001277 -0.000000046 10 6 0.000000075 0.000000005 0.000000070 11 6 0.000000091 -0.000000147 -0.000000722 12 6 0.000000040 -0.000000599 0.000000509 13 6 -0.000000054 0.000000079 0.000000071 14 6 0.000000032 0.000000439 -0.000001231 15 6 0.000000003 -0.000000391 -0.000000676 16 6 0.000000090 -0.000000464 -0.000000112 17 6 -0.000000089 0.000000788 0.000000146 18 6 0.000000214 -0.000000443 -0.000000609 19 6 0.000000020 -0.000000346 -0.000000232 20 6 -0.000000196 0.000000874 0.000000119 21 6 0.000000046 -0.000000864 0.000001726 22 6 0.000000234 -0.000001094 -0.000000879 23 6 0.000000035 0.000000314 0.000000065 24 6 0.000000013 -0.000000106 -0.000000591 25 6 -0.000000254 -0.000000064 0.000002277 26 6 0.000000069 -0.000000434 -0.000000699 27 6 -0.000000045 0.000000610 -0.000000189 28 6 0.000000043 -0.000000094 -0.000000546 29 6 -0.000000122 0.000000973 -0.000000115 30 6 -0.000000080 0.000000605 -0.000000276 31 6 -0.000000119 0.000001012 -0.000000136 32 1 0.000000162 -0.000000653 -0.000000910 33 1 0.000000014 -0.000000613 0.000000639 34 1 0.000000088 -0.000001149 0.000000412 35 1 -0.000000019 0.000000903 -0.000001074 36 1 0.000000010 0.000000634 -0.000001273 37 1 0.000000122 0.000000285 -0.000001792 38 1 -0.000000107 0.000000657 0.000000785 39 1 -0.000000165 0.000001213 0.000000266 40 1 0.000000156 -0.000000801 -0.000000291 41 1 -0.000000205 0.000001415 0.000000233 42 1 -0.000000004 -0.000001403 0.000001568 43 1 0.000000284 -0.000001565 -0.000000919 44 1 -0.000000298 0.000000458 0.000002664 45 1 0.000000206 -0.000001015 -0.000000800 46 1 -0.000000091 0.000000895 -0.000000223 47 1 0.000000108 -0.000000367 -0.000000592 48 1 -0.000000199 0.000001531 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000028 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 19 118 DE= 1.96D-11 DEPred=-9.63D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.17739089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.635601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730749 2.573138 2 9 0 -3.567915 -1.090227 1.752935 3 9 0 -7.014349 -1.105430 -1.411750 4 8 0 -0.869918 0.259109 -1.274030 5 7 0 -2.106303 2.040718 0.703470 6 7 0 1.543500 -1.027871 0.242237 7 7 0 -1.797453 2.734070 -0.414101 8 7 0 -3.462424 3.760861 0.708578 9 7 0 8.630851 0.988218 -1.660692 10 6 0 -1.555183 -0.221020 -0.146506 11 6 0 -0.890260 -1.574981 0.260694 12 6 0 -1.417048 0.802584 1.005370 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529812 -0.933108 15 6 0 0.472515 -1.397059 0.874960 16 6 0 -3.968320 -0.881652 0.476793 17 6 0 -3.517375 -0.273639 -1.770356 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305812 -1.104432 0.193782 20 6 0 -4.851177 -0.484639 -2.105994 21 6 0 -3.101083 2.664950 1.355254 22 6 0 2.396621 -1.327558 2.372471 23 6 0 -5.725536 -0.896833 -1.112141 24 6 0 3.938125 -0.566813 0.502326 25 6 0 -2.640833 3.753587 -0.366406 26 6 0 5.121918 -0.609029 1.254140 27 6 0 3.997741 -0.117050 -0.824952 28 6 0 6.328523 -0.209975 0.703440 29 6 0 5.199906 0.283690 -1.386332 30 6 0 6.375430 0.240850 -0.624065 31 6 0 7.618759 0.652845 -1.196233 32 1 0 -1.537152 -2.017062 1.025094 33 1 0 -0.355836 1.022710 1.147668 34 1 0 -1.831617 0.413293 1.935263 35 1 0 -0.144043 -2.117026 -1.697060 36 1 0 -1.793262 -2.690979 -1.369753 37 1 0 -0.407324 -3.496459 -0.612075 38 1 0 -1.048423 1.217784 -1.335580 39 1 0 -2.809547 0.040306 -2.529204 40 1 0 -5.992640 -1.428033 0.966605 41 1 0 -5.212720 -0.335089 -3.117050 42 1 0 -3.517938 2.295169 2.281800 43 1 0 3.079460 -1.364560 3.209121 44 1 0 -2.653847 4.514877 -1.134227 45 1 0 5.107772 -0.963890 2.279541 46 1 0 3.082821 -0.086421 -1.406051 47 1 0 7.238783 -0.247501 1.292387 48 1 0 5.236058 0.631770 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083349 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330353 8.716563 3.127294 4.790620 7 N 5.942571 4.738758 6.553859 2.779430 1.350959 8 N 7.164031 4.963353 6.386921 4.786866 2.190430 9 N 9.355744 12.836770 15.786627 9.536546 11.044613 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113989 6.389282 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472570 17 C 6.256464 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251339 9.972928 4.400744 5.641014 19 C 6.530436 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965356 3.804923 6.098010 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146334 5.865762 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627491 11.131508 5.191807 6.585954 25 C 7.083213 5.367832 6.620456 4.021355 2.089085 26 C 4.708441 8.717428 12.435528 6.561052 7.718262 27 C 4.974109 8.051816 11.071918 4.902782 6.652172 28 C 6.082935 9.990784 13.539132 7.479838 8.729943 29 C 6.292519 9.413678 12.293020 6.070912 7.799686 30 C 6.769715 10.309801 13.480322 7.274465 8.771639 31 C 8.195134 11.699469 14.739940 8.498160 10.005593 32 H 2.771163 2.347930 6.063742 3.303352 4.110104 33 H 3.289654 3.892082 7.444151 2.590750 2.073110 34 H 3.410942 2.304029 6.353718 3.353833 2.059437 35 H 4.378511 4.967864 6.950240 2.520291 5.186506 36 H 4.785719 3.932299 5.456691 3.092693 5.175443 37 H 3.819357 4.623047 7.071724 3.841415 5.939488 38 H 5.213690 4.605831 6.402765 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320668 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869575 3.426821 6.118110 4.878676 2.132741 43 H 2.448619 6.810531 11.104260 6.191327 6.690766 44 H 8.018336 6.370904 7.118908 4.616656 3.130240 45 H 4.440945 8.692572 12.672469 7.060904 7.972110 46 H 4.900066 7.430957 10.148461 3.970008 5.991812 47 H 6.784565 10.849287 14.532728 8.520222 9.639160 48 H 7.115454 9.891029 12.413435 6.222514 8.099966 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646666 12.631242 0.000000 10 C 3.225518 2.977055 4.497123 10.368717 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397241 1.547147 13 C 4.669054 3.428182 4.405819 11.816215 1.535060 14 C 3.024786 5.381841 7.023776 10.095920 2.552081 15 C 1.297555 4.886784 6.489650 8.870035 2.556955 16 C 5.518746 4.310430 4.675745 12.915276 2.578404 17 C 5.498350 3.720735 4.735539 12.214078 2.547520 18 C 1.376899 5.975922 7.738776 6.866181 4.436943 19 C 6.849911 5.235667 5.228210 14.214388 3.868260 20 C 6.833826 4.748454 5.279652 13.569549 3.843523 21 C 6.037208 2.198828 1.322792 12.228884 3.601931 22 C 2.314201 6.469317 7.936558 7.777843 4.815228 23 C 7.395295 5.394492 5.489153 14.490002 4.333708 24 C 2.452437 6.680758 8.575513 5.396151 5.542290 25 C 6.382901 1.324001 1.353016 11.677897 4.126075 26 C 3.742252 7.863653 9.648031 4.833224 6.833450 27 C 2.826975 6.471627 8.546576 4.835885 5.595182 28 C 4.876280 8.714803 10.565520 3.510769 7.929397 29 C 4.212094 7.477475 9.566364 3.513262 6.886445 30 C 5.070274 8.547294 10.533270 2.592311 7.958392 31 C 6.465507 9.675137 11.665363 1.162981 9.275062 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938055 2.728761 4.164272 9.415339 2.158745 34 H 4.041622 3.302527 3.920523 11.078116 2.193748 35 H 2.791940 5.283264 7.165773 9.308202 2.826724 36 H 4.061825 5.508579 6.980816 11.058176 2.766534 37 H 3.260290 6.386794 7.984138 10.143990 3.501833 38 H 3.774988 1.925952 4.058722 9.687453 1.934130 39 H 5.269811 3.571325 4.975139 11.512409 2.705360 40 H 7.581440 6.068694 5.778685 15.052821 4.731482 41 H 7.577022 5.328200 5.871607 13.982724 4.713250 42 H 6.389098 3.228093 2.150899 12.839175 4.010023 43 H 3.357817 7.328765 8.678647 7.750392 5.835052 44 H 7.087626 2.103157 2.149015 11.834648 4.960986 45 H 4.105939 8.283281 9.911581 5.634558 7.129693 46 H 2.443909 5.723304 7.881210 5.656883 4.807874 47 H 5.843632 9.667235 11.442186 3.490778 8.910945 48 H 4.841600 7.608325 9.757085 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488340 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825692 20 C 4.741194 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622751 6.123517 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550332 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235516 6.570783 6.145167 26 C 6.169788 6.694223 8.339660 6.602521 4.730932 27 C 5.215050 5.789279 7.050692 5.375177 4.117687 28 C 7.360033 7.817308 9.441144 7.677031 5.977576 29 C 6.577042 7.055039 8.319614 6.646161 5.503326 30 C 7.541239 7.980809 9.438547 7.701968 6.306681 31 C 8.915675 9.301360 10.737033 9.008115 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830960 4.236135 3.116189 35 H 2.164129 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153075 5.090501 3.427544 5.633995 6.465878 41 H 5.624069 5.718022 3.427586 5.387092 7.027505 42 H 5.095844 2.875903 3.927147 6.401563 5.615644 43 H 4.949361 5.456338 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035295 7.286220 6.982977 45 H 6.358109 6.878751 8.610592 6.908370 4.862724 46 H 4.558424 5.182095 6.200682 4.615560 3.706007 47 H 8.301080 8.724017 10.427185 8.651742 6.875908 48 H 7.039289 7.481983 8.566461 6.976543 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755287 4.310225 6.809758 4.518638 4.996296 22 C 6.656193 7.297199 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912752 7.799713 1.470285 9.264697 9.168528 25 C 4.894758 4.354074 7.237852 5.569226 5.086684 26 C 9.127487 9.159555 2.511587 10.493204 10.524666 27 C 8.107854 7.575968 2.480669 9.411102 8.948718 28 C 10.321216 10.152114 3.780704 11.679792 11.530570 29 C 9.427918 8.743517 3.760705 10.714185 10.106063 30 C 10.462555 9.972275 4.273897 11.786860 11.347208 31 C 11.807375 11.189347 5.703207 13.117344 12.554714 32 H 2.738680 3.843872 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607650 5.471461 5.750348 34 H 2.893012 4.128592 4.767422 4.172083 5.124040 35 H 4.569122 3.844843 4.088381 5.589677 4.998902 36 H 3.378501 2.996094 5.344814 4.159300 3.841982 37 H 4.550114 4.626078 4.298220 5.510570 5.572314 38 H 4.027174 2.917035 4.923153 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681452 4.797785 7.083151 4.371910 5.362611 43 H 7.574300 8.336878 2.219292 8.914748 9.587477 44 H 5.783231 4.907161 7.943567 6.353988 5.546869 45 H 9.253761 9.553600 2.745244 10.621340 10.892348 46 H 7.341396 6.612894 2.665625 8.600290 7.974762 47 H 11.254621 11.183739 4.657329 12.621732 12.560747 48 H 9.765422 8.823587 4.628496 10.997369 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065776 8.848586 0.000000 24 C 7.792447 2.540159 9.803150 0.000000 25 C 2.088318 7.661294 5.630091 7.918538 0.000000 26 C 8.851379 3.032193 11.106276 1.402987 9.050905 27 C 7.930077 3.775239 9.758722 1.402678 7.698231 28 C 9.879652 4.415258 12.209359 2.425239 9.864266 29 C 9.060525 4.958138 10.992457 2.425382 8.634675 30 C 9.979892 5.222074 12.164124 2.803842 9.679808 31 C 11.201503 6.627848 13.434240 4.233171 10.749997 32 H 4.947335 4.214904 4.833761 5.688160 6.037779 33 H 3.205686 3.820984 6.133926 4.623976 3.869279 34 H 2.649135 4.593442 5.115242 6.025266 4.136432 35 H 6.397499 4.862028 5.743175 4.889228 6.516801 36 H 6.149962 5.780855 4.329908 6.392617 6.577044 37 H 7.006403 4.633979 5.940665 5.357951 7.590263 38 H 3.680800 5.665398 5.137792 5.606099 3.147279 39 H 4.697101 7.280224 3.374801 7.422253 4.300537 40 H 5.026397 8.506836 2.162106 9.978845 6.313535 41 H 5.784526 9.435142 2.144341 9.843350 5.558590 42 H 1.081201 6.936453 5.155695 8.182319 3.147903 43 H 7.607423 1.080565 9.819370 2.949652 8.467678 44 H 3.133651 8.481640 6.222730 8.482688 1.081334 45 H 9.022642 2.737011 11.352029 2.164310 9.449682 46 H 7.309960 4.035904 8.850441 2.145746 6.970419 47 H 10.742400 5.077365 13.201400 3.408886 10.787359 48 H 9.372485 5.899546 11.143882 3.409092 8.716696 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716616 4.913646 6.811572 6.150901 7.004304 34 H 7.061212 6.471589 8.276094 7.777667 8.598576 35 H 6.222056 4.681331 7.161938 5.866667 7.015299 36 H 7.683687 6.360632 8.741676 7.599562 8.710867 37 H 6.510955 5.556107 7.609415 6.806617 7.744248 38 H 6.936642 5.244645 7.785591 6.317968 7.521585 39 H 8.811553 7.019147 9.696234 8.094241 9.382621 40 H 11.148401 10.234064 12.384020 11.564575 12.581118 41 H 11.224397 9.493885 12.157799 10.573602 11.867261 42 H 9.172653 8.482697 10.282011 9.669646 10.513943 43 H 2.926502 4.321257 4.262383 5.322707 5.304157 44 H 9.613597 8.111352 10.314273 8.924570 10.002770 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320147 3.263548 0.000000 34 H 9.958577 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242083 4.737530 0.000000 36 H 9.989866 2.501010 4.711166 4.534436 1.776647 37 H 9.054059 2.479002 4.849972 4.878904 1.774639 38 H 8.686693 4.034336 2.585392 3.458180 3.474122 39 H 10.530983 4.299394 4.528267 4.585513 3.528662 40 H 13.938368 4.494635 6.149185 4.652192 6.463428 41 H 13.012011 5.787590 6.604601 6.125178 5.557262 42 H 11.782189 4.908988 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663680 5.376072 5.918428 44 H 10.974771 6.969642 4.762682 5.188528 7.113230 45 H 4.582564 6.843816 5.922730 7.083098 6.687648 46 H 4.600573 5.566148 4.424479 5.963707 3.823702 47 H 2.673619 8.956552 7.701469 9.117132 8.181567 48 H 2.675608 8.044564 6.640961 8.301173 6.083940 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136411 4.685591 2.431615 0.000000 40 H 4.968739 6.161685 6.061821 4.950633 0.000000 41 H 4.505103 6.273834 4.788154 2.502344 4.298725 42 H 6.416386 7.182854 4.510510 5.360222 4.660056 43 H 6.816810 5.595016 6.660498 8.341608 9.345368 44 H 7.260884 8.336727 3.672704 4.689562 7.132967 45 H 7.995277 6.722472 7.465088 9.317530 11.187420 46 H 5.528221 4.943670 4.332793 5.999795 9.475938 47 H 9.728074 8.523242 8.816522 10.754364 13.287977 48 H 7.844802 7.220410 6.403087 8.068150 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480482 7.601263 0.000000 44 H 5.831088 4.164493 9.289956 0.000000 45 H 11.663238 9.220864 2.266871 10.095219 0.000000 46 H 8.473804 7.927310 4.788890 7.359022 4.295808 47 H 13.209494 11.097349 4.713985 11.244236 2.455381 48 H 10.516991 10.071891 6.344091 8.886230 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706981096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3408 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000232 -0.000001308 -0.000000941 2 9 0.000000150 -0.000001121 -0.000000242 3 9 -0.000000059 0.000000412 -0.000000037 4 8 -0.000000062 0.000000579 0.000000247 5 7 -0.000000088 -0.000000463 0.000001459 6 7 0.000000008 -0.000000002 -0.000000643 7 7 -0.000000157 0.000000112 0.000001570 8 7 -0.000000130 -0.000000640 0.000002357 9 7 -0.000000207 0.000001271 -0.000000016 10 6 -0.000000048 -0.000000043 0.000000093 11 6 0.000000076 -0.000000202 -0.000000736 12 6 0.000000057 -0.000000628 0.000000605 13 6 -0.000000011 0.000000136 -0.000000155 14 6 0.000000063 0.000000440 -0.000001280 15 6 0.000000233 -0.000000501 -0.000000690 16 6 0.000000044 -0.000000443 -0.000000117 17 6 -0.000000108 0.000000765 0.000000202 18 6 -0.000000026 -0.000000501 -0.000000736 19 6 0.000000087 -0.000000372 -0.000000101 20 6 -0.000000120 0.000000892 0.000000159 21 6 -0.000000043 -0.000000925 0.000001648 22 6 0.000000240 -0.000001200 -0.000000735 23 6 -0.000000018 0.000000347 -0.000000118 24 6 0.000000125 -0.000000078 -0.000000480 25 6 -0.000000222 0.000000190 0.000002213 26 6 0.000000195 -0.000000429 -0.000000588 27 6 -0.000000085 0.000000636 -0.000000416 28 6 0.000000019 -0.000000103 -0.000000447 29 6 -0.000000093 0.000000970 -0.000000189 30 6 -0.000000035 0.000000643 -0.000000300 31 6 -0.000000096 0.000000980 -0.000000150 32 1 0.000000194 -0.000000608 -0.000000925 33 1 0.000000041 -0.000000646 0.000000621 34 1 0.000000127 -0.000001118 0.000000382 35 1 -0.000000032 0.000000885 -0.000001065 36 1 0.000000042 0.000000650 -0.000001246 37 1 0.000000105 0.000000311 -0.000001783 38 1 -0.000000190 0.000000679 0.000000780 39 1 -0.000000193 0.000001204 0.000000281 40 1 0.000000114 -0.000000812 -0.000000280 41 1 -0.000000210 0.000001411 0.000000242 42 1 0.000000091 -0.000001353 0.000001464 43 1 0.000000296 -0.000001582 -0.000000886 44 1 -0.000000289 0.000000493 0.000002623 45 1 0.000000199 -0.000000967 -0.000000845 46 1 -0.000000097 0.000000876 -0.000000213 47 1 0.000000100 -0.000000354 -0.000000587 48 1 -0.000000215 0.000001516 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000030 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 1.46D-11 DEPred=-6.64D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.12711471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 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2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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-3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.406433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730744 2.573136 2 9 0 -3.567918 -1.090232 1.752930 3 9 0 -7.014345 -1.105427 -1.411761 4 8 0 -0.869916 0.259121 -1.274024 5 7 0 -2.106310 2.040717 0.703484 6 7 0 1.543502 -1.027868 0.242234 7 7 0 -1.797463 2.734075 -0.414084 8 7 0 -3.462441 3.760851 0.708598 9 7 0 8.630859 0.988194 -1.660701 10 6 0 -1.555183 -0.221015 -0.146503 11 6 0 -0.890258 -1.574978 0.260691 12 6 0 -1.417051 0.802584 1.005378 13 6 0 -3.035682 -0.462140 -0.472677 14 6 0 -0.804277 -2.529803 -0.933116 15 6 0 0.472516 -1.397056 0.874958 16 6 0 -3.968321 -0.881653 0.476789 17 6 0 -3.517372 -0.273631 -1.770358 18 6 0 2.644713 -0.978637 1.067317 19 6 0 -5.305812 -1.104433 0.193775 20 6 0 -4.851173 -0.484631 -2.105999 21 6 0 -3.101095 2.664939 1.355269 22 6 0 2.396622 -1.327554 2.372469 23 6 0 -5.725533 -0.896829 -1.112149 24 6 0 3.938128 -0.566813 0.502324 25 6 0 -2.640849 3.753587 -0.366384 26 6 0 5.121914 -0.608990 1.254151 27 6 0 3.997753 -0.117093 -0.824968 28 6 0 6.328520 -0.209943 0.703449 29 6 0 5.199919 0.283641 -1.386351 30 6 0 6.375435 0.240838 -0.624071 31 6 0 7.618766 0.652826 -1.196241 32 1 0 -1.537149 -2.017063 1.025089 33 1 0 -0.355839 1.022711 1.147676 34 1 0 -1.831617 0.413287 1.935269 35 1 0 -0.144040 -2.117013 -1.697066 36 1 0 -1.793259 -2.690968 -1.369762 37 1 0 -0.407321 -3.496451 -0.612087 38 1 0 -1.048427 1.217794 -1.335571 39 1 0 -2.809543 0.040317 -2.529203 40 1 0 -5.992641 -1.428037 0.966594 41 1 0 -5.212714 -0.335077 -3.117055 42 1 0 -3.517949 2.295151 2.281813 43 1 0 3.079461 -1.364560 3.209119 44 1 0 -2.653867 4.514881 -1.134203 45 1 0 5.107761 -0.963813 2.279565 46 1 0 3.082838 -0.086493 -1.406078 47 1 0 7.238774 -0.247438 1.292407 48 1 0 5.236077 0.631686 -2.413296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083343 3.611160 6.201717 2.934841 0.000000 6 N 2.562674 5.330358 8.716563 3.127294 4.790626 7 N 5.942566 4.738753 6.553853 2.779431 1.350959 8 N 7.164024 4.963342 6.386909 4.786867 2.190430 9 N 9.355744 12.836779 15.786628 9.536550 11.044635 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917427 14 C 3.915049 4.113991 6.389280 2.810449 5.026271 15 C 1.751724 4.146093 7.833724 3.027072 4.300933 16 C 5.226468 1.353649 3.590956 3.737221 3.472567 17 C 6.256462 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251344 9.972929 4.400743 5.641018 19 C 6.530438 2.334832 2.344533 4.867328 4.515372 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965349 3.804913 6.098003 4.204676 1.343158 22 C 1.713465 6.001324 10.145740 5.146331 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002447 24 C 3.981113 7.627497 11.131509 5.191807 6.585962 25 C 7.083207 5.367824 6.620446 4.021357 2.089085 26 C 4.708440 8.717428 12.435527 6.561045 7.718251 27 C 4.974110 8.051828 11.071921 4.902794 6.652209 28 C 6.082935 9.990786 13.539131 7.479833 8.729938 29 C 6.292520 9.413691 12.293022 6.070924 7.799724 30 C 6.769716 10.309809 13.480323 7.274468 8.771657 31 C 8.195134 11.699477 14.739941 8.498164 10.005613 32 H 2.771163 2.347933 6.063745 3.303351 4.110103 33 H 3.289648 3.892083 7.444151 2.590748 2.073110 34 H 3.410934 2.304030 6.353721 3.353833 2.059436 35 H 4.378513 4.967866 6.950238 2.520292 5.186507 36 H 4.785721 3.932300 5.456689 3.092693 5.175441 37 H 3.819363 4.623049 7.071722 3.841416 5.939488 38 H 5.213686 4.605829 6.402760 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215846 41 H 8.354728 5.195418 2.597564 4.754969 5.467236 42 H 5.869567 3.426811 6.118105 4.878675 2.132741 43 H 2.448619 6.810535 11.104261 6.191324 6.690764 44 H 8.018331 6.370896 7.118895 4.616658 3.130240 45 H 4.440945 8.692568 12.672467 7.060891 7.972079 46 H 4.900067 7.430974 10.148466 3.970032 5.991871 47 H 6.784564 10.849285 14.532725 8.520213 9.639143 48 H 7.115455 9.891045 12.413440 6.222532 8.100020 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646692 12.631275 0.000000 10 C 3.225520 2.977055 4.497121 10.368723 0.000000 11 C 2.494566 4.454916 5.940355 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397255 1.547147 13 C 4.669055 3.428179 4.405813 11.816220 1.535060 14 C 3.024785 5.381842 7.023774 10.095913 2.552081 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518749 4.310425 4.675734 12.915282 2.578405 17 C 5.498349 3.720733 4.735534 12.214079 2.547520 18 C 1.376899 5.975927 7.738783 6.866181 4.436944 19 C 6.849913 5.235660 5.228197 14.214392 3.868260 20 C 6.833826 4.748451 5.279645 13.569549 3.843523 21 C 6.037214 2.198828 1.322792 12.228912 3.601930 22 C 2.314201 6.469317 7.936558 7.777844 4.815227 23 C 7.395296 5.394487 5.489142 14.490004 4.333707 24 C 2.452437 6.680769 8.575526 5.396151 5.542293 25 C 6.382909 1.324002 1.353016 11.677930 4.126074 26 C 3.742254 7.863643 9.648021 4.833224 6.833445 27 C 2.826973 6.471670 8.546623 4.835884 5.595195 28 C 4.876281 8.714799 10.565517 3.510769 7.929395 29 C 4.212093 7.477519 9.566414 3.513262 6.886457 30 C 5.070274 8.547315 10.533295 2.592311 7.958397 31 C 6.465507 9.675162 11.665393 1.162981 9.275068 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938061 2.728761 4.164274 9.415355 2.158745 34 H 4.041625 3.302527 3.920523 11.078128 2.193748 35 H 2.791938 5.283267 7.165772 9.308194 2.826725 36 H 4.061823 5.508578 6.980811 11.058169 2.766534 37 H 3.260288 6.386796 7.984135 10.143979 3.501833 38 H 3.774992 1.925955 4.058723 9.687466 1.934129 39 H 5.269809 3.571325 4.975138 11.512409 2.705360 40 H 7.581443 6.068687 5.778671 15.052826 4.731482 41 H 7.577021 5.328197 5.871601 13.982722 4.713250 42 H 6.389102 3.228093 2.150899 12.839201 4.010021 43 H 3.357817 7.328765 8.678648 7.750394 5.835050 44 H 7.087635 2.103157 2.149015 11.834685 4.960985 45 H 4.105942 8.283251 9.911547 5.634558 7.129683 46 H 2.443905 5.723373 7.881281 5.656882 4.807895 47 H 5.843634 9.667219 11.442169 3.490778 8.910939 48 H 4.841598 7.608389 9.757157 3.495431 7.210177 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836066 4.488342 17 C 3.566565 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905384 2.535113 3.622746 6.123514 5.431501 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550338 7.042415 5.329560 3.583102 25 C 5.643704 3.476756 4.235511 6.570782 6.145169 26 C 6.169790 6.694213 8.339657 6.602529 4.730934 27 C 5.215048 5.789306 7.050700 5.375161 4.117687 28 C 7.360034 7.817303 9.441142 7.677036 5.977577 29 C 6.577040 7.055066 8.319622 6.646146 5.503325 30 C 7.541239 7.980820 9.438550 7.701962 6.306682 31 C 8.915674 9.301373 10.737037 9.008108 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177057 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093032 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629615 4.942293 40 H 5.153077 5.090501 3.427544 5.633995 6.465881 41 H 5.624069 5.718023 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927143 6.401560 5.615643 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459672 5.035290 7.286220 6.982979 45 H 6.358113 6.878727 8.610585 6.908388 4.862727 46 H 4.558420 5.182140 6.200696 4.615530 3.706005 47 H 8.301082 8.724004 10.427180 8.651752 6.875910 48 H 7.039286 7.482021 8.566473 6.976519 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755279 4.310223 6.809762 4.518629 4.996292 22 C 6.656194 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799712 1.470285 9.264699 9.168528 25 C 4.894749 4.354069 7.237859 5.569216 5.086677 26 C 9.127486 9.159551 2.511588 10.493204 10.524663 27 C 8.107863 7.575972 2.480669 9.411110 8.948721 28 C 10.321216 10.152111 3.780704 11.679792 11.530567 29 C 9.427927 8.743521 3.760706 10.714192 10.106066 30 C 10.462560 9.972275 4.273898 11.786864 11.347208 31 C 11.807381 11.189348 5.703207 13.117348 12.554714 32 H 2.738683 3.843873 4.309070 3.965702 4.809866 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893015 4.128594 4.767423 4.172086 5.124043 35 H 4.569123 3.844840 4.088380 5.589676 4.998900 36 H 3.378501 2.996091 5.344813 4.159299 3.841979 37 H 4.550115 4.626076 4.298220 5.510570 5.572312 38 H 4.027171 2.917032 4.923155 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681444 4.797784 7.083155 4.371903 5.362609 43 H 7.574302 8.336877 2.219293 8.914750 9.587476 44 H 5.783222 4.907156 7.943575 6.353977 5.546860 45 H 9.253757 9.553593 2.745245 10.621337 10.892344 46 H 7.341410 6.612903 2.665625 8.600301 7.974768 47 H 11.254619 11.183734 4.657330 12.621730 12.560742 48 H 9.765435 8.823595 4.628496 10.997379 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065769 8.848587 0.000000 24 C 7.792457 2.540160 9.803151 0.000000 25 C 2.088318 7.661294 5.630081 7.918551 0.000000 26 C 8.851368 3.032192 11.106275 1.402987 9.050895 27 C 7.930118 3.775241 9.758727 1.402679 7.698279 28 C 9.879648 4.415258 12.209357 2.425239 9.864263 29 C 9.060568 4.958140 10.992461 2.425382 8.634726 30 C 9.979913 5.222075 12.164125 2.803843 9.679834 31 C 11.201528 6.627849 13.434241 4.233171 10.750027 32 H 4.947331 4.214903 4.833764 5.688160 6.037777 33 H 3.205688 3.820983 6.133926 4.623983 3.869280 34 H 2.649134 4.593439 5.115246 6.025271 4.136432 35 H 6.397498 4.862029 5.743174 4.889225 6.516803 36 H 6.149957 5.780856 4.329906 6.392615 6.577041 37 H 7.006400 4.633982 5.940664 5.357948 7.590262 38 H 3.680801 5.665397 5.137788 5.606105 3.147281 39 H 4.697101 7.280220 3.374801 7.422251 4.300537 40 H 5.026386 8.506839 2.162106 9.978848 6.313523 41 H 5.784524 9.435141 2.144341 9.843348 5.558584 42 H 1.081200 6.936451 5.155691 8.182329 3.147902 43 H 7.607423 1.080565 9.819371 2.949653 8.467680 44 H 3.133651 8.481641 6.222718 8.482702 1.081334 45 H 9.022610 2.737008 11.352025 2.164310 9.449649 46 H 7.310023 4.035907 8.850449 2.145746 6.970493 47 H 10.742383 5.077364 13.201397 3.408886 10.787342 48 H 9.372547 5.899549 11.143888 3.409092 8.716770 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076997 7.516406 8.392070 33 H 5.716605 4.913679 6.811566 6.150932 7.004318 34 H 7.061202 6.471613 8.276088 7.777690 8.598586 35 H 6.222064 4.681312 7.161942 5.866649 7.015293 36 H 7.683695 6.360617 8.741681 7.599546 8.710861 37 H 6.510968 5.556082 7.609423 6.806593 7.744240 38 H 6.936635 5.244670 7.785588 6.317994 7.521596 39 H 8.811548 7.019150 9.696229 8.094244 9.382620 40 H 11.148401 10.234072 12.384022 11.564583 12.581123 41 H 11.224393 9.493886 12.157796 10.573603 11.867260 42 H 9.172642 8.482734 10.282007 9.669685 10.513962 43 H 2.926500 4.321261 4.262383 5.322711 5.304158 44 H 9.613588 8.111403 10.314272 8.924625 10.002799 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320162 3.263548 0.000000 34 H 9.958589 2.611846 1.780343 0.000000 35 H 8.257360 3.059554 4.242085 4.737530 0.000000 36 H 9.989859 2.501010 4.711166 4.534435 1.776647 37 H 9.054049 2.479002 4.849974 4.878903 1.774639 38 H 8.686705 4.034336 2.585391 3.458181 3.474124 39 H 10.530982 4.299394 4.528266 4.585516 3.528659 40 H 13.938373 4.494639 6.149186 4.652195 6.463428 41 H 13.012009 5.787591 6.604601 6.125181 5.557259 42 H 11.782212 4.908983 3.592256 2.550533 6.832418 43 H 6.639453 5.148673 4.663679 5.376069 5.918428 44 H 10.974804 6.969641 4.762683 5.188529 7.113232 45 H 4.582564 6.843820 5.922701 7.083073 6.687666 46 H 4.600573 5.566143 4.424533 5.963745 3.823667 47 H 2.673619 8.956554 7.701454 9.117118 8.181577 48 H 2.675608 8.044561 6.641005 8.301206 6.083913 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812334 0.000000 39 H 3.136408 4.685588 2.431612 0.000000 40 H 4.968738 6.161686 6.061818 4.950633 0.000000 41 H 4.505100 6.273831 4.788150 2.502344 4.298725 42 H 6.416381 7.182850 4.510510 5.360223 4.660047 43 H 6.816811 5.595018 6.660497 8.341605 9.345372 44 H 7.260882 8.336727 3.672706 4.689561 7.132954 45 H 7.995294 6.722502 7.465070 9.317522 11.187418 46 H 5.528194 4.943626 4.332838 5.999803 9.475950 47 H 9.728084 8.523260 8.816512 10.754357 13.287976 48 H 7.844779 7.220374 6.403125 8.068157 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831080 4.164493 9.289958 0.000000 45 H 11.663234 9.220831 2.266864 10.095186 0.000000 46 H 8.473808 7.927367 4.788894 7.359100 4.295808 47 H 13.209489 11.097332 4.713983 11.244220 2.455380 48 H 10.516993 10.071948 6.344095 8.886310 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705643589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000284 -0.000001381 -0.000000909 2 9 0.000000198 -0.000001100 -0.000000306 3 9 -0.000000035 0.000000425 -0.000000041 4 8 -0.000000160 0.000000685 0.000000244 5 7 -0.000000068 -0.000000489 0.000001144 6 7 0.000000142 -0.000000128 -0.000000585 7 7 -0.000000148 0.000000154 0.000001673 8 7 -0.000000163 -0.000000465 0.000002323 9 7 -0.000000162 0.000001278 -0.000000036 10 6 0.000000039 0.000000037 0.000000006 11 6 0.000000089 -0.000000168 -0.000000739 12 6 0.000000001 -0.000000585 0.000000551 13 6 -0.000000008 0.000000082 0.000000160 14 6 0.000000051 0.000000464 -0.000001224 15 6 0.000000053 -0.000000416 -0.000000756 16 6 0.000000077 -0.000000462 -0.000000157 17 6 -0.000000130 0.000000775 0.000000104 18 6 0.000000199 -0.000000410 -0.000000622 19 6 0.000000049 -0.000000347 -0.000000208 20 6 -0.000000136 0.000000883 0.000000125 21 6 0.000000003 -0.000000849 0.000001749 22 6 0.000000240 -0.000001131 -0.000000902 23 6 -0.000000071 0.000000295 0.000000022 24 6 0.000000039 -0.000000106 -0.000000546 25 6 -0.000000137 -0.000000089 0.000002215 26 6 -0.000000047 -0.000000471 -0.000000681 27 6 -0.000000089 0.000000576 -0.000000128 28 6 0.000000063 -0.000000148 -0.000000364 29 6 -0.000000290 0.000000987 -0.000000252 30 6 -0.000000149 0.000000589 -0.000000229 31 6 0.000000156 0.000001089 -0.000000263 32 1 0.000000121 -0.000000650 -0.000000904 33 1 0.000000022 -0.000000630 0.000000624 34 1 0.000000107 -0.000001145 0.000000413 35 1 -0.000000025 0.000000894 -0.000001063 36 1 0.000000011 0.000000631 -0.000001269 37 1 0.000000126 0.000000290 -0.000001786 38 1 -0.000000109 0.000000632 0.000000773 39 1 -0.000000177 0.000001214 0.000000265 40 1 0.000000142 -0.000000797 -0.000000301 41 1 -0.000000207 0.000001412 0.000000240 42 1 0.000000017 -0.000001422 0.000001561 43 1 0.000000270 -0.000001570 -0.000000916 44 1 -0.000000300 0.000000468 0.000002656 45 1 0.000000217 -0.000001008 -0.000000844 46 1 -0.000000092 0.000000911 -0.000000212 47 1 0.000000155 -0.000000369 -0.000000608 48 1 -0.000000169 0.000001564 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000724 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 0.000000044 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 9.09D-12 DEPred=-6.41D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.98493185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64882 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10712 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 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0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.002438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730752 2.573141 2 9 0 -3.567914 -1.090221 1.752938 3 9 0 -7.014351 -1.105431 -1.411743 4 8 0 -0.869918 0.259100 -1.274035 5 7 0 -2.106297 2.040719 0.703460 6 7 0 1.543498 -1.027873 0.242239 7 7 0 -1.797446 2.734065 -0.414115 8 7 0 -3.462410 3.760868 0.708563 9 7 0 8.630844 0.988238 -1.660685 10 6 0 -1.555182 -0.221024 -0.146508 11 6 0 -0.890261 -1.574985 0.260698 12 6 0 -1.417045 0.802585 1.005364 13 6 0 -3.035684 -0.462148 -0.472675 14 6 0 -0.804283 -2.529820 -0.933101 15 6 0 0.472513 -1.397062 0.874963 16 6 0 -3.968320 -0.881650 0.476797 17 6 0 -3.517377 -0.273647 -1.770356 18 6 0 2.644709 -0.978642 1.067320 19 6 0 -5.305813 -1.104429 0.193788 20 6 0 -4.851179 -0.484646 -2.105991 21 6 0 -3.101073 2.664958 1.355243 22 6 0 2.396621 -1.327561 2.372473 23 6 0 -5.725538 -0.896834 -1.112136 24 6 0 3.938123 -0.566813 0.502327 25 6 0 -2.640821 3.753586 -0.366422 26 6 0 5.121921 -0.609060 1.254131 27 6 0 3.997732 -0.117015 -0.824938 28 6 0 6.328525 -0.210001 0.703432 29 6 0 5.199896 0.283730 -1.386318 30 6 0 6.375425 0.240861 -0.624061 31 6 0 7.618754 0.652860 -1.196228 32 1 0 -1.537155 -2.017062 1.025099 33 1 0 -0.355833 1.022708 1.147660 34 1 0 -1.831614 0.413298 1.935258 35 1 0 -0.144045 -2.117037 -1.697054 36 1 0 -1.793265 -2.690987 -1.369746 37 1 0 -0.407328 -3.496466 -0.612065 38 1 0 -1.048421 1.217774 -1.335588 39 1 0 -2.809549 0.040294 -2.529205 40 1 0 -5.992640 -1.428026 0.966612 41 1 0 -5.212723 -0.335099 -3.117048 42 1 0 -3.517928 2.295182 2.281791 43 1 0 3.079460 -1.364560 3.209123 44 1 0 -2.653835 4.514873 -1.134246 45 1 0 5.107780 -0.963952 2.279521 46 1 0 3.082808 -0.086364 -1.406030 47 1 0 7.238790 -0.247552 1.292371 48 1 0 5.236043 0.631838 -2.413242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083354 3.611166 6.201721 2.934840 0.000000 6 N 2.562674 5.330351 8.716562 3.127293 4.790614 7 N 5.942575 4.738759 6.553861 2.779429 1.350959 8 N 7.164035 4.963357 6.386928 4.786867 2.190430 9 N 9.355743 12.836765 15.786627 9.536542 11.044596 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365690 2.391586 3.840325 12 C 3.680116 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917429 14 C 3.915044 4.113990 6.389283 2.810448 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737220 3.472571 17 C 6.256465 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251337 9.972928 4.400745 5.641010 19 C 6.530436 2.334832 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965361 3.804927 6.098015 4.204676 1.343158 22 C 1.713465 6.001319 10.145739 5.146337 5.865763 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627488 11.131508 5.191806 6.585946 25 C 7.083217 5.367835 6.620461 4.021355 2.089085 26 C 4.708440 8.717429 12.435529 6.561056 7.718271 27 C 4.974108 8.051807 11.071915 4.902772 6.652141 28 C 6.082934 9.990784 13.539133 7.479841 8.729946 29 C 6.292519 9.413669 12.293016 6.070902 7.799656 30 C 6.769715 10.309797 13.480321 7.274462 8.771625 31 C 8.195134 11.699464 14.739939 8.498156 10.005577 32 H 2.771163 2.347929 6.063741 3.303352 4.110105 33 H 3.289659 3.892082 7.444152 2.590751 2.073110 34 H 3.410946 2.304028 6.353717 3.353833 2.059437 35 H 4.378509 4.967865 6.950242 2.520290 5.186505 36 H 4.785717 3.932301 5.456692 3.092692 5.175443 37 H 3.819353 4.623047 7.071725 3.841415 5.939488 38 H 5.213693 4.605831 6.402766 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869579 3.426825 6.118115 4.878676 2.132741 43 H 2.448619 6.810530 11.104259 6.191329 6.690766 44 H 8.018340 6.370907 7.118914 4.616656 3.130240 45 H 4.440944 8.692577 12.672470 7.060912 7.972134 46 H 4.900065 7.430943 10.148456 3.969989 5.991764 47 H 6.784565 10.849289 14.532730 8.520228 9.639172 48 H 7.115453 9.891017 12.413431 6.222499 8.099922 6 7 8 9 10 6 N 0.000000 7 N 5.073942 0.000000 8 N 6.943243 2.255401 0.000000 9 N 7.610276 10.646647 12.631216 0.000000 10 C 3.225516 2.977055 4.497124 10.368712 0.000000 11 C 2.494566 4.454915 5.940358 10.045560 1.562417 12 C 3.563391 2.426982 3.608746 10.397229 1.547147 13 C 4.669053 3.428183 4.405823 11.816212 1.535060 14 C 3.024788 5.381840 7.023778 10.095927 2.552081 15 C 1.297555 4.886783 6.489649 8.870036 2.556955 16 C 5.518745 4.310431 4.675750 12.915273 2.578405 17 C 5.498350 3.720736 4.735543 12.214076 2.547520 18 C 1.376899 5.975918 7.738771 6.866181 4.436942 19 C 6.849910 5.235668 5.228216 14.214385 3.868260 20 C 6.833826 4.748456 5.279658 13.569548 3.843523 21 C 6.037203 2.198828 1.322792 12.228863 3.601933 22 C 2.314201 6.469318 7.936557 7.777842 4.815229 23 C 7.395295 5.394494 5.489160 14.490001 4.333708 24 C 2.452437 6.680749 8.575502 5.396151 5.542288 25 C 6.382895 1.324001 1.353016 11.677873 4.126075 26 C 3.742251 7.863662 9.648039 4.833224 6.833453 27 C 2.826976 6.471594 8.546539 4.835885 5.595172 28 C 4.876279 8.714806 10.565521 3.510770 7.929399 29 C 4.212095 7.477440 9.566324 3.513263 6.886435 30 C 5.070274 8.547278 10.533249 2.592311 7.958387 31 C 6.465507 9.675120 11.665339 1.162981 9.275058 32 H 3.328932 4.971146 6.098465 10.937709 2.144468 33 H 2.938049 2.728761 4.164271 9.415326 2.158745 34 H 4.041618 3.302527 3.920523 11.078105 2.193748 35 H 2.791942 5.283263 7.165774 9.308208 2.826724 36 H 4.061826 5.508578 6.980820 11.058183 2.766535 37 H 3.260293 6.386794 7.984140 10.144000 3.501833 38 H 3.774985 1.925951 4.058722 9.687443 1.934130 39 H 5.269811 3.571325 4.975142 11.512408 2.705359 40 H 7.581439 6.068695 5.778692 15.052818 4.731482 41 H 7.577022 5.328202 5.871613 13.982724 4.713250 42 H 6.389092 3.228093 2.150899 12.839155 4.010024 43 H 3.357817 7.328765 8.678645 7.750391 5.835053 44 H 7.087620 2.103157 2.149015 11.834622 4.960986 45 H 4.105936 8.283305 9.911609 5.634559 7.129700 46 H 2.443912 5.723250 7.881153 5.656883 4.807856 47 H 5.843631 9.667248 11.442200 3.490778 8.910950 48 H 4.841602 7.608274 9.757028 3.495431 7.210146 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836067 4.488339 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674545 4.435590 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825692 20 C 4.741194 4.809446 2.442182 4.683565 6.169302 21 C 4.905387 2.535113 3.622754 6.123518 5.431499 22 C 3.914640 4.577177 6.193039 4.755841 2.439171 23 C 5.071928 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550326 7.042412 5.329565 3.583102 25 C 5.643705 3.476756 4.235518 6.570783 6.145166 26 C 6.169786 6.694229 8.339662 6.602514 4.730931 27 C 5.215052 5.789256 7.050684 5.375191 4.117688 28 C 7.360032 7.817311 9.441145 7.677027 5.977576 29 C 6.577043 7.055017 8.319606 6.646174 5.503327 30 C 7.541239 7.980799 9.438544 7.701972 6.306682 31 C 8.915676 9.301349 10.737030 9.008121 7.717563 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764700 1.090007 2.830959 4.236135 3.116189 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241195 2.704823 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942296 40 H 5.153075 5.090501 3.427544 5.633996 6.465877 41 H 5.624069 5.718022 3.427586 5.387093 7.027505 42 H 5.095845 2.875903 3.927150 6.401566 5.615643 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982976 45 H 6.358106 6.878769 8.610597 6.908355 4.862722 46 H 4.558427 5.182058 6.200670 4.615584 3.706008 47 H 8.301079 8.724026 10.427188 8.651734 6.875908 48 H 7.039292 7.481952 8.566450 6.976563 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820611 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755292 4.310229 6.809753 4.518643 4.996301 22 C 6.656192 7.297200 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264695 9.168528 25 C 4.894761 4.354077 7.237848 5.569231 5.086688 26 C 9.127489 9.159557 2.511587 10.493205 10.524668 27 C 8.107847 7.575963 2.480669 9.411097 8.948714 28 C 10.321216 10.152116 3.780704 11.679793 11.530571 29 C 9.427911 8.743512 3.760705 10.714179 10.106060 30 C 10.462552 9.972273 4.273897 11.786857 11.347208 31 C 11.807372 11.189345 5.703207 13.117341 12.554713 32 H 2.738679 3.843871 4.309070 3.965698 4.809863 33 H 4.138443 4.493408 3.607646 5.471461 5.750348 34 H 2.893011 4.128591 4.767419 4.172082 5.124039 35 H 4.569123 3.844844 4.088381 5.589678 4.998904 36 H 3.378503 2.996094 5.344814 4.159302 3.841983 37 H 4.550115 4.626079 4.298221 5.510571 5.572314 38 H 4.027175 2.917037 4.923152 5.084979 4.237066 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681456 4.797788 7.083146 4.371915 5.362615 43 H 7.574300 8.336879 2.219292 8.914747 9.587477 44 H 5.783234 4.907164 7.943562 6.353993 5.546874 45 H 9.253766 9.553604 2.745243 10.621343 10.892351 46 H 7.341384 6.612885 2.665625 8.600281 7.974755 47 H 11.254624 11.183743 4.657330 12.621735 12.560750 48 H 9.765412 8.823580 4.628496 10.997361 10.153472 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065781 8.848586 0.000000 24 C 7.792437 2.540159 9.803149 0.000000 25 C 2.088318 7.661294 5.630095 7.918528 0.000000 26 C 8.851387 3.032193 11.106278 1.402987 9.050914 27 C 7.930044 3.775237 9.758718 1.402678 7.698194 28 C 9.879654 4.415258 12.209360 2.425239 9.864268 29 C 9.060490 4.958137 10.992453 2.425382 8.634636 30 C 9.979875 5.222073 12.164122 2.803842 9.679789 31 C 11.201483 6.627848 13.434238 4.233172 10.749975 32 H 4.947337 4.214904 4.833760 5.688161 6.037780 33 H 3.205685 3.820985 6.133927 4.623968 3.869278 34 H 2.649135 4.593443 5.115242 6.025261 4.136432 35 H 6.397500 4.862027 5.743177 4.889230 6.516801 36 H 6.149965 5.780854 4.329909 6.392619 6.577046 37 H 7.006404 4.633977 5.940666 5.357955 7.590263 38 H 3.680800 5.665399 5.137794 5.606095 3.147279 39 H 4.697103 7.280225 3.374801 7.422253 4.300539 40 H 5.026402 8.506835 2.162106 9.978842 6.313539 41 H 5.784530 9.435143 2.144341 9.843350 5.558594 42 H 1.081201 6.936452 5.155700 8.182310 3.147903 43 H 7.607422 1.080565 9.819370 2.949651 8.467677 44 H 3.133651 8.481640 6.222735 8.482677 1.081334 45 H 9.022668 2.737012 11.352031 2.164309 9.449709 46 H 7.309909 4.035902 8.850434 2.145746 6.970361 47 H 10.742412 5.077366 13.201402 3.408886 10.787373 48 H 9.372436 5.899545 11.143876 3.409092 8.716638 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401693 0.000000 31 C 3.718989 3.720533 2.453147 2.454234 1.429331 32 H 6.810155 6.137409 8.076995 7.516411 8.392071 33 H 5.716624 4.913618 6.811575 6.150874 7.004292 34 H 7.061219 6.471569 8.276096 7.777647 8.598567 35 H 6.222049 4.681346 7.161933 5.866681 7.015304 36 H 7.683681 6.360645 8.741672 7.599574 8.710871 37 H 6.510945 5.556128 7.609409 6.806638 7.744256 38 H 6.936648 5.244624 7.785594 6.317948 7.521577 39 H 8.811556 7.019142 9.696236 8.094237 9.382620 40 H 11.148401 10.234058 12.384020 11.564569 12.581115 41 H 11.224399 9.493883 12.157801 10.573600 11.867261 42 H 9.172661 8.482665 10.282013 9.669613 10.513926 43 H 2.926503 4.321255 4.262383 5.322705 5.304155 44 H 9.613606 8.111313 10.314276 8.924528 10.002750 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147856 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320134 3.263548 0.000000 34 H 9.958567 2.611847 1.780343 0.000000 35 H 8.257373 3.059554 4.242082 4.737529 0.000000 36 H 9.989871 2.501010 4.711165 4.534436 1.776647 37 H 9.054068 2.479002 4.849971 4.878904 1.774639 38 H 8.686683 4.034336 2.585392 3.458180 3.474122 39 H 10.530982 4.299393 4.528267 4.585512 3.528663 40 H 13.938365 4.494634 6.149185 4.652192 6.463429 41 H 13.012011 5.787589 6.604602 6.125177 5.557264 42 H 11.782170 4.908990 3.592254 2.550534 6.832421 43 H 6.639449 5.148674 4.663680 5.376073 5.918427 44 H 10.974747 6.969643 4.762681 5.188529 7.113230 45 H 4.582565 6.843812 5.922752 7.083115 6.687632 46 H 4.600574 5.566151 4.424435 5.963675 3.823730 47 H 2.673619 8.956551 7.701480 9.117141 8.181558 48 H 2.675608 8.044568 6.640925 8.301144 6.083962 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136411 4.685591 2.431616 0.000000 40 H 4.968741 6.161686 6.061822 4.950633 0.000000 41 H 4.505104 6.273835 4.788155 2.502344 4.298725 42 H 6.416390 7.182856 4.510510 5.360224 4.660061 43 H 6.816810 5.595015 6.660499 8.341610 9.345367 44 H 7.260886 8.336728 3.672704 4.689565 7.132972 45 H 7.995262 6.722448 7.465102 9.317535 11.187422 46 H 5.528243 4.943706 4.332757 5.999786 9.475930 47 H 9.728066 8.523230 8.816530 10.754368 13.287979 48 H 7.844821 7.220441 6.403057 8.068143 11.905872 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480483 7.601262 0.000000 44 H 5.831093 4.164493 9.289955 0.000000 45 H 11.663241 9.220889 2.266876 10.095246 0.000000 46 H 8.473800 7.927263 4.788886 7.358961 4.295807 47 H 13.209497 11.097361 4.713987 11.244251 2.455382 48 H 10.516987 10.071845 6.344087 8.886167 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708415644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 865. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3180 2940. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000209 -0.000001331 -0.000000969 2 9 0.000000132 -0.000001127 -0.000000246 3 9 -0.000000075 0.000000406 -0.000000049 4 8 0.000000006 0.000000549 0.000000242 5 7 0.000000026 -0.000000530 0.000001555 6 7 0.000000009 0.000000035 -0.000000614 7 7 -0.000000226 0.000000098 0.000001543 8 7 -0.000000107 -0.000000677 0.000002233 9 7 -0.000000203 0.000001276 -0.000000018 10 6 -0.000000083 -0.000000062 0.000000113 11 6 0.000000077 -0.000000222 -0.000000725 12 6 0.000000078 -0.000000661 0.000000617 13 6 -0.000000017 0.000000132 -0.000000188 14 6 0.000000045 0.000000436 -0.000001273 15 6 0.000000183 -0.000000502 -0.000000657 16 6 0.000000028 -0.000000432 -0.000000115 17 6 -0.000000081 0.000000772 0.000000227 18 6 0.000000033 -0.000000540 -0.000000741 19 6 0.000000103 -0.000000376 -0.000000095 20 6 -0.000000146 0.000000897 0.000000140 21 6 -0.000000076 -0.000000882 0.000001560 22 6 0.000000224 -0.000001168 -0.000000753 23 6 0.000000006 0.000000348 -0.000000070 24 6 0.000000071 -0.000000075 -0.000000520 25 6 -0.000000278 0.000000333 0.000002321 26 6 0.000000273 -0.000000400 -0.000000603 27 6 -0.000000016 0.000000661 -0.000000477 28 6 0.000000042 -0.000000055 -0.000000585 29 6 -0.000000005 0.000000954 -0.000000097 30 6 -0.000000051 0.000000641 -0.000000295 31 6 -0.000000267 0.000000913 -0.000000073 32 1 0.000000232 -0.000000591 -0.000000940 33 1 0.000000041 -0.000000649 0.000000612 34 1 0.000000125 -0.000001097 0.000000381 35 1 -0.000000022 0.000000888 -0.000001084 36 1 0.000000046 0.000000652 -0.000001245 37 1 0.000000102 0.000000307 -0.000001790 38 1 -0.000000234 0.000000689 0.000000789 39 1 -0.000000186 0.000001207 0.000000265 40 1 0.000000120 -0.000000813 -0.000000275 41 1 -0.000000212 0.000001414 0.000000225 42 1 0.000000100 -0.000001347 0.000001487 43 1 0.000000309 -0.000001587 -0.000000872 44 1 -0.000000288 0.000000471 0.000002646 45 1 0.000000203 -0.000000965 -0.000000799 46 1 -0.000000087 0.000000867 -0.000000220 47 1 0.000000067 -0.000000352 -0.000000578 48 1 -0.000000231 0.000001496 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000723 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 0.000000047 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -3.64D-12 DEPred=-2.00D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.31578083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.159458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730743 2.573136 2 9 0 -3.567919 -1.090231 1.752930 3 9 0 -7.014344 -1.105427 -1.411763 4 8 0 -0.869916 0.259122 -1.274023 5 7 0 -2.106311 2.040717 0.703486 6 7 0 1.543503 -1.027867 0.242234 7 7 0 -1.797466 2.734076 -0.414082 8 7 0 -3.462447 3.760848 0.708598 9 7 0 8.630860 0.988189 -1.660702 10 6 0 -1.555182 -0.221014 -0.146502 11 6 0 -0.890257 -1.574977 0.260691 12 6 0 -1.417051 0.802585 1.005379 13 6 0 -3.035682 -0.462140 -0.472677 14 6 0 -0.804276 -2.529802 -0.933116 15 6 0 0.472517 -1.397055 0.874958 16 6 0 -3.968321 -0.881652 0.476789 17 6 0 -3.517371 -0.273630 -1.770358 18 6 0 2.644713 -0.978636 1.067317 19 6 0 -5.305811 -1.104432 0.193774 20 6 0 -4.851172 -0.484631 -2.106000 21 6 0 -3.101098 2.664937 1.355270 22 6 0 2.396623 -1.327553 2.372469 23 6 0 -5.725532 -0.896828 -1.112150 24 6 0 3.938129 -0.566813 0.502323 25 6 0 -2.640854 3.753587 -0.366383 26 6 0 5.121915 -0.608989 1.254151 27 6 0 3.997754 -0.117095 -0.824969 28 6 0 6.328521 -0.209943 0.703449 29 6 0 5.199920 0.283638 -1.386352 30 6 0 6.375436 0.240836 -0.624072 31 6 0 7.618768 0.652822 -1.196242 32 1 0 -1.537148 -2.017062 1.025089 33 1 0 -0.355840 1.022713 1.147676 34 1 0 -1.831617 0.413287 1.935270 35 1 0 -0.144039 -2.117012 -1.697065 36 1 0 -1.793258 -2.690966 -1.369762 37 1 0 -0.407320 -3.496450 -0.612087 38 1 0 -1.048428 1.217796 -1.335570 39 1 0 -2.809542 0.040317 -2.529203 40 1 0 -5.992641 -1.428037 0.966593 41 1 0 -5.212713 -0.335077 -3.117056 42 1 0 -3.517952 2.295149 2.281814 43 1 0 3.079462 -1.364559 3.209119 44 1 0 -2.653873 4.514881 -1.134201 45 1 0 5.107762 -0.963811 2.279566 46 1 0 3.082839 -0.086496 -1.406079 47 1 0 7.238775 -0.247438 1.292408 48 1 0 5.236079 0.631681 -2.413297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083343 3.611158 6.201716 2.934841 0.000000 6 N 2.562673 5.330358 8.716563 3.127294 4.790627 7 N 5.942567 4.738751 6.553851 2.779432 1.350959 8 N 7.164025 4.963338 6.386904 4.786866 2.190430 9 N 9.355744 12.836780 15.786628 9.536551 11.044639 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680105 2.961049 6.388488 2.406320 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917427 14 C 3.915049 4.113992 6.389280 2.810449 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300934 16 C 5.226468 1.353649 3.590956 3.737221 3.472565 17 C 6.256462 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251345 9.972929 4.400743 5.641020 19 C 6.530439 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804910 6.098000 4.204676 1.343158 22 C 1.713465 6.001325 10.145741 5.146330 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002446 24 C 3.981113 7.627498 11.131509 5.191808 6.585965 25 C 7.083209 5.367821 6.620442 4.021357 2.089085 26 C 4.708440 8.717429 12.435527 6.561045 7.718253 27 C 4.974110 8.051829 11.071921 4.902795 6.652213 28 C 6.082935 9.990787 13.539131 7.479833 8.729941 29 C 6.292520 9.413692 12.293023 6.070925 7.799729 30 C 6.769716 10.309810 13.480323 7.274469 8.771660 31 C 8.195134 11.699479 14.739941 8.498165 10.005618 32 H 2.771163 2.347935 6.063745 3.303351 4.110103 33 H 3.289649 3.892083 7.444151 2.590747 2.073110 34 H 3.410934 2.304030 6.353722 3.353833 2.059436 35 H 4.378513 4.967867 6.950237 2.520293 5.186508 36 H 4.785721 3.932300 5.456688 3.092693 5.175441 37 H 3.819363 4.623049 7.071721 3.841416 5.939488 38 H 5.213686 4.605828 6.402759 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320668 3.866058 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354728 5.195418 2.597564 4.754969 5.467236 42 H 5.869568 3.426807 6.118103 4.878675 2.132741 43 H 2.448619 6.810536 11.104261 6.191323 6.690766 44 H 8.018332 6.370893 7.118891 4.616658 3.130240 45 H 4.440945 8.692569 12.672467 7.060891 7.972080 46 H 4.900067 7.430976 10.148466 3.970033 5.991876 47 H 6.784564 10.849286 14.532725 8.520214 9.639145 48 H 7.115455 9.891047 12.413440 6.222533 8.100025 6 7 8 9 10 6 N 0.000000 7 N 5.073957 0.000000 8 N 6.943258 2.255401 0.000000 9 N 7.610275 10.646698 12.631283 0.000000 10 C 3.225520 2.977055 4.497120 10.368724 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397257 1.547147 13 C 4.669056 3.428178 4.405811 11.816221 1.535060 14 C 3.024784 5.381843 7.023772 10.095912 2.552081 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518749 4.310423 4.675730 12.915283 2.578404 17 C 5.498349 3.720733 4.735532 12.214079 2.547520 18 C 1.376899 5.975930 7.738786 6.866181 4.436944 19 C 6.849914 5.235659 5.228192 14.214393 3.868260 20 C 6.833826 4.748450 5.279641 13.569550 3.843523 21 C 6.037216 2.198828 1.322792 12.228918 3.601929 22 C 2.314201 6.469318 7.936560 7.777844 4.815227 23 C 7.395296 5.394485 5.489138 14.490004 4.333707 24 C 2.452437 6.680772 8.575531 5.396151 5.542294 25 C 6.382912 1.324002 1.353016 11.677937 4.126074 26 C 3.742254 7.863646 9.648025 4.833224 6.833446 27 C 2.826973 6.471675 8.546629 4.835885 5.595196 28 C 4.876281 8.714803 10.565522 3.510769 7.929396 29 C 4.212093 7.477524 9.566421 3.513262 6.886458 30 C 5.070274 8.547320 10.533302 2.592311 7.958398 31 C 6.465507 9.675167 11.665401 1.162981 9.275069 32 H 3.328931 4.971146 6.098458 10.937706 2.144467 33 H 2.938062 2.728761 4.164275 9.415358 2.158745 34 H 4.041625 3.302527 3.920523 11.078130 2.193748 35 H 2.791938 5.283268 7.165772 9.308193 2.826725 36 H 4.061823 5.508577 6.980809 11.058168 2.766534 37 H 3.260288 6.386796 7.984134 10.143978 3.501833 38 H 3.774993 1.925955 4.058723 9.687469 1.934129 39 H 5.269808 3.571325 4.975137 11.512409 2.705360 40 H 7.581444 6.068685 5.778665 15.052827 4.731482 41 H 7.577020 5.328196 5.871598 13.982722 4.713250 42 H 6.389104 3.228093 2.150898 12.839206 4.010020 43 H 3.357817 7.328767 8.678651 7.750394 5.835051 44 H 7.087637 2.103157 2.149015 11.834693 4.960985 45 H 4.105942 8.283253 9.911550 5.634558 7.129683 46 H 2.443905 5.723379 7.881287 5.656883 4.807897 47 H 5.843634 9.667223 11.442174 3.490778 8.910940 48 H 4.841598 7.608395 9.757165 3.495431 7.210179 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395453 3.836066 4.488342 17 C 3.566565 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435596 5.908066 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825695 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622744 6.123513 5.431501 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550339 7.042415 5.329560 3.583102 25 C 5.643704 3.476757 4.235509 6.570782 6.145170 26 C 6.169790 6.694214 8.339657 6.602529 4.730934 27 C 5.215048 5.789309 7.050701 5.375160 4.117687 28 C 7.360034 7.817305 9.441142 7.677036 5.977577 29 C 6.577040 7.055068 8.319623 6.646144 5.503325 30 C 7.541239 7.980823 9.438551 7.701962 6.306682 31 C 8.915674 9.301375 10.737038 9.008108 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177057 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718985 38 H 3.220659 2.405893 2.741522 3.777045 3.746618 39 H 3.751844 3.874706 2.129061 3.629614 4.942293 40 H 5.153077 5.090501 3.427544 5.633996 6.465881 41 H 5.624068 5.718023 3.427586 5.387089 7.027504 42 H 5.095840 2.875903 3.927142 6.401559 5.615643 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982980 45 H 6.358113 6.878727 8.610586 6.908389 4.862727 46 H 4.558420 5.182143 6.200697 4.615529 3.706005 47 H 8.301082 8.724005 10.427180 8.651752 6.875910 48 H 7.039286 7.482025 8.566474 6.976518 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820609 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755276 4.310221 6.809765 4.518626 4.996290 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799712 1.470285 9.264700 9.168528 25 C 4.894747 4.354068 7.237862 5.569212 5.086675 26 C 9.127487 9.159551 2.511588 10.493204 10.524663 27 C 8.107864 7.575973 2.480669 9.411110 8.948721 28 C 10.321216 10.152111 3.780704 11.679793 11.530567 29 C 9.427928 8.743522 3.760706 10.714193 10.106066 30 C 10.462561 9.972276 4.273898 11.786864 11.347208 31 C 11.807382 11.189348 5.703207 13.117349 12.554714 32 H 2.738684 3.843873 4.309069 3.965703 4.809866 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893015 4.128595 4.767424 4.172087 5.124044 35 H 4.569123 3.844840 4.088380 5.589677 4.998899 36 H 3.378501 2.996090 5.344812 4.159299 3.841978 37 H 4.550115 4.626075 4.298220 5.510570 5.572311 38 H 4.027170 2.917031 4.923157 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842262 2.166000 8.925373 3.400319 1.084118 42 H 3.681441 4.797783 7.083157 4.371899 5.362607 43 H 7.574303 8.336877 2.219293 8.914750 9.587477 44 H 5.783219 4.907154 7.943578 6.353973 5.546858 45 H 9.253757 9.553593 2.745246 10.621337 10.892343 46 H 7.341411 6.612903 2.665625 8.600301 7.974768 47 H 11.254619 11.183734 4.657330 12.621731 12.560742 48 H 9.765436 8.823596 4.628496 10.997380 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065766 8.848587 0.000000 24 C 7.792461 2.540160 9.803151 0.000000 25 C 2.088318 7.661296 5.630078 7.918555 0.000000 26 C 8.851371 3.032192 11.106275 1.402987 9.050899 27 C 7.930123 3.775241 9.758727 1.402679 7.698285 28 C 9.879652 4.415258 12.209358 2.425239 9.864268 29 C 9.060573 4.958140 10.992461 2.425382 8.634733 30 C 9.979918 5.222075 12.164125 2.803843 9.679840 31 C 11.201533 6.627850 13.434241 4.233172 10.750035 32 H 4.947330 4.214903 4.833764 5.688160 6.037777 33 H 3.205688 3.820984 6.133926 4.623985 3.869281 34 H 2.649134 4.593439 5.115247 6.025272 4.136432 35 H 6.397498 4.862028 5.743174 4.889225 6.516803 36 H 6.149955 5.780856 4.329905 6.392615 6.577040 37 H 7.006399 4.633982 5.940663 5.357948 7.590262 38 H 3.680800 5.665398 5.137787 5.606106 3.147281 39 H 4.697101 7.280220 3.374801 7.422251 4.300537 40 H 5.026382 8.506840 2.162106 9.978849 6.313519 41 H 5.784522 9.435141 2.144341 9.843348 5.558582 42 H 1.081200 6.936453 5.155688 8.182332 3.147902 43 H 7.607425 1.080565 9.819372 2.949653 8.467682 44 H 3.133651 8.481643 6.222714 8.482707 1.081334 45 H 9.022611 2.737008 11.352025 2.164310 9.449652 46 H 7.310028 4.035907 8.850449 2.145746 6.970499 47 H 10.742386 5.077364 13.201397 3.408886 10.787347 48 H 9.372553 5.899549 11.143888 3.409092 8.716778 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076997 7.516406 8.392070 33 H 5.716606 4.913682 6.811568 6.150935 7.004320 34 H 7.061202 6.471614 8.276089 7.777692 8.598587 35 H 6.222064 4.681310 7.161942 5.866648 7.015292 36 H 7.683695 6.360616 8.741680 7.599545 8.710860 37 H 6.510969 5.556081 7.609423 6.806592 7.744239 38 H 6.936637 5.244673 7.785590 6.317997 7.521598 39 H 8.811547 7.019150 9.696229 8.094244 9.382620 40 H 11.148402 10.234073 12.384023 11.564584 12.581124 41 H 11.224393 9.493886 12.157795 10.573602 11.867259 42 H 9.172644 8.482738 10.282011 9.669690 10.513967 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613592 8.111410 10.314278 8.924633 10.002806 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320165 3.263549 0.000000 34 H 9.958590 2.611846 1.780343 0.000000 35 H 8.257359 3.059554 4.242085 4.737530 0.000000 36 H 9.989858 2.501010 4.711166 4.534435 1.776647 37 H 9.054048 2.479001 4.849975 4.878903 1.774639 38 H 8.686708 4.034336 2.585391 3.458181 3.474124 39 H 10.530982 4.299394 4.528266 4.585516 3.528658 40 H 13.938374 4.494639 6.149186 4.652196 6.463428 41 H 13.012009 5.787591 6.604600 6.125182 5.557258 42 H 11.782217 4.908982 3.592257 2.550533 6.832417 43 H 6.639453 5.148673 4.663680 5.376069 5.918428 44 H 10.974812 6.969640 4.762684 5.188529 7.113233 45 H 4.582564 6.843820 5.922701 7.083072 6.687666 46 H 4.600573 5.566143 4.424537 5.963747 3.823665 47 H 2.673619 8.956554 7.701455 9.117118 8.181577 48 H 2.675608 8.044560 6.641009 8.301209 6.083911 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136406 4.685587 2.431612 0.000000 40 H 4.968738 6.161686 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788149 2.502344 4.298725 42 H 6.416379 7.182848 4.510510 5.360223 4.660043 43 H 6.816811 5.595018 6.660498 8.341605 9.345373 44 H 7.260880 8.336727 3.672707 4.689561 7.132950 45 H 7.995294 6.722503 7.465071 9.317522 11.187418 46 H 5.528193 4.943624 4.332842 5.999804 9.475951 47 H 9.728083 8.523260 8.816514 10.754356 13.287977 48 H 7.844777 7.220372 6.403128 8.068157 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601264 0.000000 44 H 5.831078 4.164493 9.289961 0.000000 45 H 11.663234 9.220833 2.266863 10.095189 0.000000 46 H 8.473808 7.927372 4.788895 7.359107 4.295808 47 H 13.209489 11.097335 4.713983 11.244225 2.455380 48 H 10.516993 10.071954 6.344095 8.886319 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705294059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2425 915. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000294 -0.000001320 -0.000000891 2 9 0.000000206 -0.000001093 -0.000000341 3 9 -0.000000027 0.000000429 -0.000000042 4 8 -0.000000201 0.000000703 0.000000257 5 7 -0.000000100 -0.000000547 0.000001090 6 7 0.000000051 -0.000000157 -0.000000587 7 7 -0.000000027 0.000000192 0.000001690 8 7 -0.000000012 -0.000000440 0.000002289 9 7 -0.000000132 0.000001292 -0.000000046 10 6 0.000000092 0.000000046 -0.000000043 11 6 0.000000118 -0.000000141 -0.000000687 12 6 -0.000000002 -0.000000596 0.000000529 13 6 -0.000000020 0.000000070 0.000000263 14 6 0.000000051 0.000000463 -0.000001199 15 6 0.000000078 -0.000000446 -0.000000842 16 6 0.000000123 -0.000000469 -0.000000129 17 6 -0.000000170 0.000000773 0.000000050 18 6 0.000000214 -0.000000349 -0.000000572 19 6 0.000000028 -0.000000342 -0.000000233 20 6 -0.000000118 0.000000884 0.000000120 21 6 -0.000000055 -0.000000767 0.000001778 22 6 0.000000218 -0.000001204 -0.000000900 23 6 -0.000000087 0.000000288 0.000000020 24 6 0.000000027 -0.000000105 -0.000000557 25 6 -0.000000328 -0.000000136 0.000002246 26 6 0.000000022 -0.000000468 -0.000000680 27 6 -0.000000059 0.000000602 -0.000000155 28 6 0.000000094 -0.000000088 -0.000000536 29 6 -0.000000142 0.000000994 -0.000000195 30 6 -0.000000067 0.000000596 -0.000000237 31 6 -0.000000078 0.000001017 -0.000000162 32 1 0.000000096 -0.000000654 -0.000000906 33 1 0.000000026 -0.000000619 0.000000629 34 1 0.000000098 -0.000001155 0.000000424 35 1 -0.000000020 0.000000897 -0.000001070 36 1 -0.000000001 0.000000622 -0.000001282 37 1 0.000000131 0.000000294 -0.000001792 38 1 -0.000000084 0.000000627 0.000000755 39 1 -0.000000175 0.000001220 0.000000269 40 1 0.000000144 -0.000000795 -0.000000301 41 1 -0.000000202 0.000001411 0.000000259 42 1 0.000000005 -0.000001457 0.000001575 43 1 0.000000284 -0.000001572 -0.000000903 44 1 -0.000000280 0.000000440 0.000002665 45 1 0.000000193 -0.000001005 -0.000000824 46 1 -0.000000122 0.000000892 -0.000000215 47 1 0.000000099 -0.000000360 -0.000000614 48 1 -0.000000182 0.000001533 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000035 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -6.37D-12 DEPred=-2.16D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.98399292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.080279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730753 2.573138 2 9 0 -3.567915 -1.090225 1.752936 3 9 0 -7.014351 -1.105428 -1.411746 4 8 0 -0.869918 0.259104 -1.274033 5 7 0 -2.106298 2.040718 0.703466 6 7 0 1.543499 -1.027873 0.242237 7 7 0 -1.797448 2.734067 -0.414107 8 7 0 -3.462414 3.760865 0.708574 9 7 0 8.630847 0.988231 -1.660688 10 6 0 -1.555182 -0.221023 -0.146507 11 6 0 -0.890261 -1.574984 0.260695 12 6 0 -1.417045 0.802583 1.005367 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804282 -2.529817 -0.933106 15 6 0 0.472513 -1.397062 0.874961 16 6 0 -3.968320 -0.881651 0.476795 17 6 0 -3.517376 -0.273642 -1.770356 18 6 0 2.644710 -0.978642 1.067319 19 6 0 -5.305813 -1.104430 0.193785 20 6 0 -4.851179 -0.484641 -2.105993 21 6 0 -3.101075 2.664953 1.355250 22 6 0 2.396620 -1.327562 2.372471 23 6 0 -5.725537 -0.896831 -1.112138 24 6 0 3.938123 -0.566813 0.502326 25 6 0 -2.640825 3.753587 -0.366411 26 6 0 5.121918 -0.609036 1.254138 27 6 0 3.997738 -0.117040 -0.824948 28 6 0 6.328522 -0.209979 0.703439 29 6 0 5.199902 0.283703 -1.386328 30 6 0 6.375426 0.240857 -0.624063 31 6 0 7.618756 0.652854 -1.196230 32 1 0 -1.537154 -2.017064 1.025095 33 1 0 -0.355833 1.022707 1.147664 34 1 0 -1.831614 0.413293 1.935261 35 1 0 -0.144044 -2.117032 -1.697058 36 1 0 -1.793264 -2.690983 -1.369752 37 1 0 -0.407327 -3.496464 -0.612072 38 1 0 -1.048422 1.217778 -1.335584 39 1 0 -2.809549 0.040301 -2.529204 40 1 0 -5.992640 -1.428028 0.966608 41 1 0 -5.212722 -0.335091 -3.117049 42 1 0 -3.517930 2.295174 2.281798 43 1 0 3.079460 -1.364564 3.209121 44 1 0 -2.653839 4.514876 -1.134234 45 1 0 5.107772 -0.963905 2.279536 46 1 0 3.082816 -0.086407 -1.406046 47 1 0 7.238783 -0.247510 1.292384 48 1 0 5.236053 0.631790 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622018 4.273455 6.295631 0.000000 5 N 5.083350 3.611165 6.201720 2.934840 0.000000 6 N 2.562674 5.330352 8.716563 3.127293 4.790615 7 N 5.942572 4.738759 6.553860 2.779429 1.350959 8 N 7.164031 4.963355 6.386926 4.786867 2.190430 9 N 9.355744 12.836767 15.786627 9.536543 11.044602 10 C 3.867718 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391586 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917429 14 C 3.915045 4.113990 6.389283 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472571 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251338 9.972928 4.400744 5.641010 19 C 6.530436 2.334832 2.344533 4.867328 4.515376 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965357 3.804925 6.098014 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146335 5.865762 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627489 11.131508 5.191806 6.585947 25 C 7.083214 5.367834 6.620459 4.021356 2.089085 26 C 4.708440 8.717427 12.435528 6.561052 7.718260 27 C 4.974109 8.051812 11.071917 4.902778 6.652159 28 C 6.082935 9.990782 13.539132 7.479837 8.729938 29 C 6.292519 9.413674 12.293018 6.070908 7.799673 30 C 6.769715 10.309798 13.480321 7.274463 8.771629 31 C 8.195134 11.699466 14.739940 8.498157 10.005583 32 H 2.771163 2.347930 6.063742 3.303352 4.110104 33 H 3.289655 3.892082 7.444152 2.590750 2.073110 34 H 3.410942 2.304029 6.353717 3.353833 2.059437 35 H 4.378510 4.967865 6.950242 2.520291 5.186506 36 H 4.785718 3.932301 5.456692 3.092692 5.175443 37 H 3.819356 4.623047 7.071725 3.841415 5.939488 38 H 5.213691 4.605831 6.402765 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215851 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869575 3.426824 6.118114 4.878676 2.132741 43 H 2.448619 6.810530 11.104259 6.191328 6.690765 44 H 8.018337 6.370906 7.118911 4.616656 3.130240 45 H 4.440945 8.692572 12.672469 7.060905 7.972112 46 H 4.900065 7.430952 10.148459 3.970002 5.991795 47 H 6.784565 10.849285 14.532727 8.520222 9.639157 48 H 7.115453 9.891024 12.413434 6.222508 8.099948 6 7 8 9 10 6 N 0.000000 7 N 5.073944 0.000000 8 N 6.943244 2.255401 0.000000 9 N 7.610276 10.646654 12.631225 0.000000 10 C 3.225516 2.977055 4.497124 10.368714 0.000000 11 C 2.494566 4.454915 5.940358 10.045560 1.562417 12 C 3.563391 2.426982 3.608746 10.397232 1.547147 13 C 4.669053 3.428182 4.405822 11.816213 1.535060 14 C 3.024788 5.381841 7.023778 10.095924 2.552082 15 C 1.297555 4.886783 6.489649 8.870036 2.556955 16 C 5.518745 4.310430 4.675748 12.915274 2.578405 17 C 5.498350 3.720736 4.735542 12.214077 2.547520 18 C 1.376899 5.975918 7.738771 6.866181 4.436942 19 C 6.849911 5.235667 5.228214 14.214386 3.868260 20 C 6.833826 4.748455 5.279656 13.569548 3.843523 21 C 6.037204 2.198828 1.322792 12.228870 3.601932 22 C 2.314201 6.469316 7.936556 7.777843 4.815228 23 C 7.395295 5.394493 5.489158 14.490001 4.333708 24 C 2.452437 6.680751 8.575505 5.396151 5.542288 25 C 6.382897 1.324002 1.353016 11.677882 4.126075 26 C 3.742252 7.863651 9.648027 4.833224 6.833449 27 C 2.826975 6.471613 8.546560 4.835885 5.595178 28 C 4.876280 8.714798 10.565512 3.510769 7.929396 29 C 4.212094 7.477460 9.566346 3.513263 6.886441 30 C 5.070274 8.547284 10.533256 2.592311 7.958389 31 C 6.465507 9.675126 11.665347 1.162981 9.275059 32 H 3.328932 4.971146 6.098464 10.937708 2.144467 33 H 2.938049 2.728761 4.164271 9.415330 2.158745 34 H 4.041618 3.302527 3.920523 11.078108 2.193748 35 H 2.791941 5.283263 7.165774 9.308206 2.826725 36 H 4.061826 5.508579 6.980819 11.058180 2.766535 37 H 3.260293 6.386794 7.984139 10.143997 3.501833 38 H 3.774986 1.925952 4.058722 9.687446 1.934130 39 H 5.269810 3.571325 4.975142 11.512408 2.705360 40 H 7.581440 6.068694 5.778689 15.052819 4.731482 41 H 7.577022 5.328201 5.871612 13.982724 4.713250 42 H 6.389093 3.228093 2.150899 12.839161 4.010024 43 H 3.357817 7.328764 8.678644 7.750392 5.835052 44 H 7.087621 2.103157 2.149015 11.834632 4.960986 45 H 4.105938 8.283283 9.911582 5.634559 7.129693 46 H 2.443910 5.723285 7.881190 5.656883 4.807868 47 H 5.843632 9.667233 11.442181 3.490778 8.910945 48 H 4.841600 7.608305 9.757062 3.495431 7.210154 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488339 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674545 4.435589 5.908064 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169302 21 C 4.905387 2.535113 3.622753 6.123518 5.431499 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550327 7.042412 5.329564 3.583102 25 C 5.643705 3.476756 4.235517 6.570783 6.145166 26 C 6.169787 6.694221 8.339660 6.602521 4.730932 27 C 5.215051 5.789269 7.050689 5.375182 4.117688 28 C 7.360033 7.817305 9.441143 7.677032 5.977576 29 C 6.577042 7.055029 8.319611 6.646166 5.503326 30 C 7.541239 7.980802 9.438545 7.701971 6.306682 31 C 8.915675 9.301352 10.737031 9.008118 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764700 1.090007 2.830960 4.236135 3.116188 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153075 5.090501 3.427544 5.633996 6.465878 41 H 5.624069 5.718022 3.427586 5.387093 7.027505 42 H 5.095844 2.875903 3.927149 6.401565 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035296 7.286220 6.982976 45 H 6.358108 6.878752 8.610593 6.908367 4.862724 46 H 4.558424 5.182082 6.200678 4.615567 3.706007 47 H 8.301080 8.724015 10.427184 8.651741 6.875908 48 H 7.039290 7.481971 8.566457 6.976550 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755290 4.310228 6.809753 4.518641 4.996300 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912751 7.799712 1.470285 9.264695 9.168528 25 C 4.894759 4.354075 7.237848 5.569228 5.086686 26 C 9.127486 9.159555 2.511587 10.493204 10.524666 27 C 8.107851 7.575966 2.480669 9.411100 8.948716 28 C 10.321214 10.152114 3.780704 11.679791 11.530570 29 C 9.427915 8.743515 3.760706 10.714183 10.106062 30 C 10.462553 9.972274 4.273898 11.786858 11.347208 31 C 11.807373 11.189346 5.703207 13.117342 12.554713 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607646 5.471462 5.750348 34 H 2.893012 4.128591 4.767419 4.172083 5.124040 35 H 4.569124 3.844844 4.088382 5.589679 4.998904 36 H 3.378503 2.996094 5.344814 4.159302 3.841983 37 H 4.550115 4.626079 4.298222 5.510571 5.572314 38 H 4.027174 2.917036 4.923152 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681455 4.797788 7.083146 4.371914 5.362614 43 H 7.574300 8.336879 2.219292 8.914747 9.587477 44 H 5.783233 4.907163 7.943563 6.353991 5.546871 45 H 9.253761 9.553600 2.745244 10.621340 10.892349 46 H 7.341392 6.612891 2.665625 8.600287 7.974760 47 H 11.254621 11.183739 4.657330 12.621732 12.560747 48 H 9.765418 8.823585 4.628496 10.997366 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065779 8.848586 0.000000 24 C 7.792439 2.540159 9.803150 0.000000 25 C 2.088318 7.661292 5.630093 7.918530 0.000000 26 C 8.851375 3.032193 11.106276 1.402987 9.050902 27 C 7.930063 3.775239 9.758721 1.402678 7.698215 28 C 9.879645 4.415258 12.209358 2.425239 9.864259 29 C 9.060509 4.958138 10.992455 2.425382 8.634658 30 C 9.979880 5.222073 12.164123 2.803842 9.679796 31 C 11.201490 6.627848 13.434238 4.233172 10.749983 32 H 4.947336 4.214904 4.833761 5.688161 6.037780 33 H 3.205686 3.820983 6.133927 4.623969 3.869279 34 H 2.649135 4.593441 5.115242 6.025262 4.136433 35 H 6.397500 4.862027 5.743177 4.889229 6.516802 36 H 6.149964 5.780855 4.329909 6.392619 6.577045 37 H 7.006404 4.633978 5.940666 5.357954 7.590263 38 H 3.680800 5.665399 5.137793 5.606096 3.147279 39 H 4.697103 7.280224 3.374801 7.422253 4.300539 40 H 5.026400 8.506835 2.162106 9.978843 6.313537 41 H 5.784529 9.435143 2.144341 9.843350 5.558593 42 H 1.081201 6.936450 5.155699 8.182311 3.147903 43 H 7.607421 1.080565 9.819370 2.949652 8.467677 44 H 3.133651 8.481639 6.222732 8.482680 1.081334 45 H 9.022643 2.737011 11.352029 2.164309 9.449684 46 H 7.309942 4.035904 8.850439 2.145746 6.970399 47 H 10.742395 5.077365 13.201400 3.408886 10.787355 48 H 9.372466 5.899546 11.143880 3.409092 8.716674 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076996 7.516409 8.392071 33 H 5.716614 4.913634 6.811567 6.150889 7.004296 34 H 7.061210 6.471580 8.276090 7.777658 8.598569 35 H 6.222055 4.681336 7.161938 5.866672 7.015302 36 H 7.683687 6.360637 8.741677 7.599566 8.710869 37 H 6.510955 5.556115 7.609416 6.806626 7.744253 38 H 6.936642 5.244637 7.785589 6.317960 7.521580 39 H 8.811554 7.019145 9.696234 8.094239 9.382620 40 H 11.148400 10.234062 12.384019 11.564572 12.581116 41 H 11.224398 9.493885 12.157800 10.573601 11.867261 42 H 9.172649 8.482683 10.282005 9.669630 10.513931 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613594 8.111336 10.314267 8.924551 10.002757 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320138 3.263548 0.000000 34 H 9.958570 2.611847 1.780344 0.000000 35 H 8.257371 3.059554 4.242082 4.737529 0.000000 36 H 9.989869 2.501010 4.711165 4.534436 1.776647 37 H 9.054065 2.479002 4.849971 4.878903 1.774639 38 H 8.686687 4.034336 2.585392 3.458180 3.474122 39 H 10.530982 4.299393 4.528267 4.585513 3.528663 40 H 13.938366 4.494635 6.149185 4.652192 6.463430 41 H 13.012010 5.787589 6.604601 6.125178 5.557264 42 H 11.782176 4.908989 3.592254 2.550534 6.832420 43 H 6.639451 5.148674 4.663679 5.376072 5.918427 44 H 10.974755 6.969643 4.762681 5.188529 7.113230 45 H 4.582565 6.843815 5.922731 7.083099 6.687644 46 H 4.600573 5.566148 4.424463 5.963695 3.823710 47 H 2.673619 8.956552 7.701467 9.117130 8.181566 48 H 2.675608 8.044565 6.640947 8.301161 6.083947 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136411 4.685591 2.431615 0.000000 40 H 4.968741 6.161686 6.061822 4.950633 0.000000 41 H 4.505104 6.273835 4.788154 2.502344 4.298725 42 H 6.416389 7.182855 4.510510 5.360224 4.660060 43 H 6.816810 5.595015 6.660498 8.341609 9.345367 44 H 7.260885 8.336728 3.672704 4.689564 7.132969 45 H 7.995274 6.722468 7.465089 9.317531 11.187419 46 H 5.528228 4.943682 4.332781 5.999792 9.475935 47 H 9.728073 8.523242 8.816521 10.754364 13.287976 48 H 7.844809 7.220422 6.403076 8.068147 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480483 7.601261 0.000000 44 H 5.831091 4.164493 9.289955 0.000000 45 H 11.663239 9.220865 2.266872 10.095220 0.000000 46 H 8.473803 7.927293 4.788889 7.359001 4.295808 47 H 13.209495 11.097345 4.713985 11.244232 2.455381 48 H 10.516990 10.071872 6.344090 8.886205 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740822 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708307475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3496 3330. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000269 -0.000001442 -0.000000939 2 9 0.000000155 -0.000001129 -0.000000201 3 9 -0.000000070 0.000000410 -0.000000047 4 8 -0.000000057 0.000000576 0.000000255 5 7 -0.000000061 -0.000000319 0.000001400 6 7 0.000000095 -0.000000042 -0.000000638 7 7 -0.000000274 0.000000033 0.000001571 8 7 -0.000000298 -0.000000676 0.000002347 9 7 -0.000000190 0.000001267 -0.000000025 10 6 -0.000000079 -0.000000034 0.000000096 11 6 0.000000069 -0.000000243 -0.000000787 12 6 0.000000052 -0.000000601 0.000000612 13 6 -0.000000003 0.000000125 -0.000000173 14 6 0.000000036 0.000000453 -0.000001271 15 6 0.000000151 -0.000000373 -0.000000638 16 6 0.000000046 -0.000000426 -0.000000199 17 6 -0.000000071 0.000000773 0.000000238 18 6 0.000000060 -0.000000550 -0.000000715 19 6 0.000000053 -0.000000374 -0.000000141 20 6 -0.000000123 0.000000894 0.000000152 21 6 0.000000008 -0.000000990 0.000001684 22 6 0.000000216 -0.000001074 -0.000000775 23 6 0.000000006 0.000000335 -0.000000028 24 6 0.000000087 -0.000000092 -0.000000513 25 6 0.000000019 0.000000183 0.000002238 26 6 0.000000146 -0.000000417 -0.000000603 27 6 -0.000000070 0.000000611 -0.000000371 28 6 0.000000021 -0.000000090 -0.000000474 29 6 -0.000000113 0.000000964 -0.000000163 30 6 -0.000000040 0.000000641 -0.000000300 31 6 -0.000000126 0.000000978 -0.000000137 32 1 0.000000211 -0.000000620 -0.000000925 33 1 0.000000027 -0.000000653 0.000000614 34 1 0.000000127 -0.000001105 0.000000387 35 1 -0.000000030 0.000000886 -0.000001066 36 1 0.000000047 0.000000653 -0.000001242 37 1 0.000000109 0.000000302 -0.000001787 38 1 -0.000000199 0.000000689 0.000000783 39 1 -0.000000200 0.000001200 0.000000277 40 1 0.000000128 -0.000000810 -0.000000277 41 1 -0.000000211 0.000001414 0.000000227 42 1 0.000000087 -0.000001333 0.000001474 43 1 0.000000276 -0.000001579 -0.000000903 44 1 -0.000000314 0.000000519 0.000002616 45 1 0.000000212 -0.000000966 -0.000000841 46 1 -0.000000078 0.000000877 -0.000000215 47 1 0.000000109 -0.000000358 -0.000000576 48 1 -0.000000215 0.000001512 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000031 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -3.18D-11 DEPred=-1.08D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.13911331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.171262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730740 2.573136 2 9 0 -3.567918 -1.090233 1.752929 3 9 0 -7.014343 -1.105430 -1.411765 4 8 0 -0.869916 0.259125 -1.274021 5 7 0 -2.106314 2.040718 0.703487 6 7 0 1.543504 -1.027867 0.242234 7 7 0 -1.797468 2.734077 -0.414080 8 7 0 -3.462451 3.760848 0.708599 9 7 0 8.630863 0.988183 -1.660704 10 6 0 -1.555183 -0.221013 -0.146502 11 6 0 -0.890257 -1.574975 0.260691 12 6 0 -1.417053 0.802586 1.005380 13 6 0 -3.035682 -0.462139 -0.472677 14 6 0 -0.804275 -2.529799 -0.933116 15 6 0 0.472517 -1.397053 0.874958 16 6 0 -3.968320 -0.881654 0.476788 17 6 0 -3.517371 -0.273629 -1.770358 18 6 0 2.644714 -0.978635 1.067317 19 6 0 -5.305811 -1.104435 0.193772 20 6 0 -4.851171 -0.484631 -2.106000 21 6 0 -3.101102 2.664936 1.355271 22 6 0 2.396623 -1.327549 2.372470 23 6 0 -5.725532 -0.896830 -1.112151 24 6 0 3.938130 -0.566814 0.502323 25 6 0 -2.640856 3.753588 -0.366381 26 6 0 5.121915 -0.608988 1.254151 27 6 0 3.997755 -0.117098 -0.824970 28 6 0 6.328522 -0.209944 0.703449 29 6 0 5.199922 0.283633 -1.386354 30 6 0 6.375438 0.240833 -0.624073 31 6 0 7.618770 0.652817 -1.196244 32 1 0 -1.537148 -2.017061 1.025089 33 1 0 -0.355842 1.022715 1.147679 34 1 0 -1.831620 0.413287 1.935271 35 1 0 -0.144039 -2.117008 -1.697066 36 1 0 -1.793257 -2.690965 -1.369762 37 1 0 -0.407318 -3.496447 -0.612089 38 1 0 -1.048428 1.217799 -1.335568 39 1 0 -2.809542 0.040320 -2.529202 40 1 0 -5.992640 -1.428041 0.966591 41 1 0 -5.212712 -0.335077 -3.117056 42 1 0 -3.517957 2.295147 2.281814 43 1 0 3.079461 -1.364554 3.209120 44 1 0 -2.653876 4.514882 -1.134198 45 1 0 5.107762 -0.963808 2.279566 46 1 0 3.082841 -0.086500 -1.406080 47 1 0 7.238776 -0.247437 1.292408 48 1 0 5.236081 0.631675 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083343 3.611159 6.201716 2.934841 0.000000 6 N 2.562674 5.330359 8.716563 3.127295 4.790630 7 N 5.942566 4.738752 6.553852 2.779431 1.350959 8 N 7.164025 4.963339 6.386904 4.786866 2.190430 9 N 9.355745 12.836782 15.786629 9.536553 11.044646 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406320 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917427 14 C 3.915049 4.113990 6.389279 2.810449 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300935 16 C 5.226468 1.353649 3.590956 3.737220 3.472566 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251346 9.972929 4.400743 5.641022 19 C 6.530439 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804911 6.098000 4.204675 1.343158 22 C 1.713465 6.001325 10.145741 5.146330 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002446 24 C 3.981113 7.627499 11.131509 5.191809 6.585969 25 C 7.083207 5.367823 6.620443 4.021357 2.089085 26 C 4.708440 8.717430 12.435527 6.561046 7.718256 27 C 4.974110 8.051831 11.071922 4.902797 6.652219 28 C 6.082935 9.990788 13.539131 7.479834 8.729945 29 C 6.292520 9.413694 12.293023 6.070927 7.799735 30 C 6.769716 10.309812 13.480324 7.274471 8.771666 31 C 8.195135 11.699481 14.739942 8.498167 10.005624 32 H 2.771163 2.347934 6.063745 3.303351 4.110103 33 H 3.289648 3.892083 7.444151 2.590747 2.073110 34 H 3.410934 2.304030 6.353721 3.353833 2.059436 35 H 4.378514 4.967865 6.950235 2.520292 5.186508 36 H 4.785722 3.932298 5.456687 3.092694 5.175441 37 H 3.819364 4.623048 7.071721 3.841416 5.939488 38 H 5.213685 4.605829 6.402760 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869568 3.426808 6.118101 4.878675 2.132741 43 H 2.448618 6.810536 11.104261 6.191322 6.690765 44 H 8.018331 6.370894 7.118892 4.616658 3.130240 45 H 4.440945 8.692569 12.672467 7.060891 7.972082 46 H 4.900067 7.430977 10.148467 3.970036 5.991883 47 H 6.784564 10.849287 14.532726 8.520214 9.639149 48 H 7.115455 9.891048 12.413440 6.222536 8.100033 6 7 8 9 10 6 N 0.000000 7 N 5.073960 0.000000 8 N 6.943261 2.255401 0.000000 9 N 7.610275 10.646704 12.631291 0.000000 10 C 3.225521 2.977055 4.497120 10.368726 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563404 2.426982 3.608746 10.397262 1.547147 13 C 4.669056 3.428178 4.405811 11.816222 1.535060 14 C 3.024783 5.381842 7.023772 10.095910 2.552081 15 C 1.297555 4.886787 6.489653 8.870035 2.556955 16 C 5.518750 4.310424 4.675731 12.915285 2.578404 17 C 5.498350 3.720732 4.735531 12.214081 2.547520 18 C 1.376899 5.975931 7.738788 6.866182 4.436945 19 C 6.849914 5.235659 5.228193 14.214394 3.868260 20 C 6.833826 4.748450 5.279640 13.569551 3.843523 21 C 6.037219 2.198828 1.322792 12.228925 3.601929 22 C 2.314201 6.469318 7.936561 7.777844 4.815227 23 C 7.395296 5.394486 5.489138 14.490005 4.333707 24 C 2.452437 6.680775 8.575535 5.396151 5.542295 25 C 6.382914 1.324002 1.353016 11.677944 4.126074 26 C 3.742254 7.863648 9.648028 4.833224 6.833447 27 C 2.826973 6.471681 8.546636 4.835885 5.595198 28 C 4.876281 8.714806 10.565527 3.510770 7.929397 29 C 4.212093 7.477531 9.566429 3.513263 6.886461 30 C 5.070274 8.547325 10.533308 2.592311 7.958399 31 C 6.465507 9.675173 11.665408 1.162981 9.275071 32 H 3.328931 4.971146 6.098458 10.937706 2.144467 33 H 2.938066 2.728761 4.164274 9.415364 2.158745 34 H 4.041628 3.302527 3.920522 11.078135 2.193749 35 H 2.791937 5.283267 7.165771 9.308192 2.826725 36 H 4.061822 5.508578 6.980808 11.058167 2.766534 37 H 3.260285 6.386796 7.984134 10.143974 3.501833 38 H 3.774995 1.925955 4.058722 9.687472 1.934129 39 H 5.269809 3.571325 4.975136 11.512410 2.705360 40 H 7.581444 6.068686 5.778666 15.052829 4.731482 41 H 7.577021 5.328196 5.871597 13.982723 4.713250 42 H 6.389107 3.228093 2.150898 12.839214 4.010020 43 H 3.357817 7.328765 8.678650 7.750395 5.835050 44 H 7.087639 2.103157 2.149015 11.834701 4.960985 45 H 4.105942 8.283254 9.911552 5.634558 7.129683 46 H 2.443905 5.723385 7.881295 5.656883 4.807899 47 H 5.843634 9.667225 11.442179 3.490778 8.910941 48 H 4.841597 7.608403 9.757174 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488342 17 C 3.566565 3.643390 1.396974 3.626591 4.917213 18 C 3.674545 4.435599 5.908066 4.278244 2.220476 19 C 4.441059 4.406571 2.451568 4.854417 5.825695 20 C 4.741194 4.809447 2.442182 4.683560 6.169302 21 C 4.905384 2.535113 3.622744 6.123513 5.431502 22 C 3.914640 4.577175 6.193039 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550342 7.042416 5.329559 3.583102 25 C 5.643704 3.476756 4.235509 6.570782 6.145170 26 C 6.169790 6.694217 8.339658 6.602529 4.730934 27 C 5.215048 5.789313 7.050702 5.375158 4.117686 28 C 7.360034 7.817308 9.441143 7.677035 5.977577 29 C 6.577040 7.055073 8.319624 6.646142 5.503325 30 C 7.541239 7.980827 9.438552 7.701960 6.306682 31 C 8.915674 9.301380 10.737040 9.008106 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141395 2.572126 34 H 2.764701 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874706 2.129061 3.629614 4.942293 40 H 5.153077 5.090500 3.427544 5.633994 6.465881 41 H 5.624068 5.718023 3.427586 5.387088 7.027503 42 H 5.095840 2.875903 3.927141 6.401558 5.615645 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035288 7.286219 6.982980 45 H 6.358114 6.878729 8.610586 6.908389 4.862727 46 H 4.558420 5.182148 6.200699 4.615526 3.706005 47 H 8.301082 8.724008 10.427181 8.651751 6.875910 48 H 7.039286 7.482030 8.566476 6.976515 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755276 4.310220 6.809768 4.518626 4.996290 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799713 1.470285 9.264700 9.168528 25 C 4.894748 4.354068 7.237864 5.569214 5.086675 26 C 9.127487 9.159551 2.511588 10.493205 10.524663 27 C 8.107865 7.575974 2.480669 9.411111 8.948721 28 C 10.321217 10.152112 3.780704 11.679794 11.530568 29 C 9.427929 8.743523 3.760706 10.714194 10.106067 30 C 10.462562 9.972277 4.273898 11.786865 11.347209 31 C 11.807383 11.189349 5.703208 13.117350 12.554715 32 H 2.738683 3.843873 4.309069 3.965702 4.809866 33 H 4.138443 4.493407 3.607658 5.471462 5.750348 34 H 2.893015 4.128595 4.767426 4.172086 5.124044 35 H 4.569121 3.844839 4.088380 5.589675 4.998897 36 H 3.378499 2.996090 5.344812 4.159297 3.841978 37 H 4.550114 4.626075 4.298218 5.510569 5.572310 38 H 4.027170 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681441 4.797782 7.083160 4.371899 5.362606 43 H 7.574303 8.336876 2.219293 8.914750 9.587476 44 H 5.783220 4.907154 7.943579 6.353975 5.546858 45 H 9.253758 9.553593 2.745246 10.621337 10.892344 46 H 7.341413 6.612905 2.665625 8.600302 7.974769 47 H 11.254620 11.183734 4.657330 12.621731 12.560743 48 H 9.765438 8.823597 4.628496 10.997381 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065766 8.848587 0.000000 24 C 7.792465 2.540160 9.803152 0.000000 25 C 2.088318 7.661295 5.630079 7.918559 0.000000 26 C 8.851374 3.032192 11.106275 1.402987 9.050902 27 C 7.930129 3.775241 9.758728 1.402679 7.698290 28 C 9.879657 4.415258 12.209358 2.425239 9.864272 29 C 9.060580 4.958140 10.992462 2.425382 8.634740 30 C 9.979925 5.222075 12.164126 2.803843 9.679846 31 C 11.201541 6.627850 13.434242 4.233172 10.750041 32 H 4.947330 4.214903 4.833764 5.688160 6.037777 33 H 3.205688 3.820984 6.133926 4.623990 3.869280 34 H 2.649134 4.593439 5.115246 6.025275 4.136432 35 H 6.397497 4.862029 5.743172 4.889224 6.516802 36 H 6.149955 5.780856 4.329904 6.392614 6.577040 37 H 7.006399 4.633982 5.940662 5.357945 7.590262 38 H 3.680800 5.665396 5.137788 5.606108 3.147281 39 H 4.697100 7.280220 3.374801 7.422252 4.300536 40 H 5.026383 8.506840 2.162106 9.978850 6.313521 41 H 5.784521 9.435140 2.144341 9.843348 5.558582 42 H 1.081200 6.936454 5.155687 8.182336 3.147902 43 H 7.607425 1.080565 9.819371 2.949653 8.467681 44 H 3.133651 8.481642 6.222715 8.482710 1.081334 45 H 9.022614 2.737008 11.352026 2.164310 9.449653 46 H 7.310035 4.035907 8.850450 2.145746 6.970506 47 H 10.742391 5.077364 13.201397 3.408886 10.787350 48 H 9.372561 5.899549 11.143889 3.409092 8.716786 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076997 7.516406 8.392070 33 H 5.716609 4.913688 6.811572 6.150941 7.004326 34 H 7.061205 6.471619 8.276093 7.777697 8.598592 35 H 6.222064 4.681309 7.161942 5.866646 7.015291 36 H 7.683694 6.360614 8.741680 7.599543 8.710859 37 H 6.510967 5.556077 7.609420 6.806587 7.744235 38 H 6.936637 5.244676 7.785591 6.318000 7.521601 39 H 8.811548 7.019151 9.696230 8.094245 9.382621 40 H 11.148402 10.234074 12.384023 11.564585 12.581125 41 H 11.224393 9.493886 12.157796 10.573603 11.867260 42 H 9.172649 8.482745 10.282016 9.669697 10.513974 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613594 8.111415 10.314281 8.924639 10.002811 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320170 3.263549 0.000000 34 H 9.958595 2.611846 1.780343 0.000000 35 H 8.257358 3.059554 4.242086 4.737531 0.000000 36 H 9.989857 2.501010 4.711166 4.534435 1.776647 37 H 9.054044 2.479002 4.849975 4.878904 1.774639 38 H 8.686711 4.034336 2.585391 3.458181 3.474124 39 H 10.530984 4.299394 4.528266 4.585516 3.528657 40 H 13.938375 4.494639 6.149186 4.652195 6.463426 41 H 13.012009 5.787591 6.604600 6.125181 5.557256 42 H 11.782224 4.908982 3.592257 2.550533 6.832417 43 H 6.639453 5.148673 4.663679 5.376070 5.918429 44 H 10.974819 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843820 5.922703 7.083075 6.687667 46 H 4.600573 5.566143 4.424543 5.963752 3.823662 47 H 2.673619 8.956554 7.701458 9.117122 8.181577 48 H 2.675608 8.044560 6.641015 8.301214 6.083908 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136408 4.685587 2.431612 0.000000 40 H 4.968736 6.161685 6.061818 4.950633 0.000000 41 H 4.505099 6.273830 4.788150 2.502343 4.298725 42 H 6.416378 7.182848 4.510510 5.360221 4.660043 43 H 6.816811 5.595019 6.660496 8.341605 9.345372 44 H 7.260880 8.336727 3.672706 4.689560 7.132952 45 H 7.995295 6.722502 7.465071 9.317522 11.187419 46 H 5.528191 4.943619 4.332846 5.999805 9.475952 47 H 9.728083 8.523258 8.816515 10.754357 13.287978 48 H 7.844775 7.220367 6.403133 8.068158 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480480 7.601265 0.000000 44 H 5.831078 4.164493 9.289959 0.000000 45 H 11.663234 9.220836 2.266864 10.095190 0.000000 46 H 8.473808 7.927379 4.788895 7.359114 4.295808 47 H 13.209489 11.097340 4.713983 11.244228 2.455380 48 H 10.516994 10.071962 6.344095 8.886328 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704116039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3135 1896. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000222 -0.000001169 -0.000000900 2 9 0.000000180 -0.000001090 -0.000000383 3 9 -0.000000039 0.000000423 -0.000000037 4 8 -0.000000167 0.000000712 0.000000240 5 7 -0.000000019 -0.000000669 0.000001114 6 7 0.000000062 -0.000000032 -0.000000575 7 7 -0.000000057 0.000000249 0.000001830 8 7 0.000000043 -0.000000288 0.000002284 9 7 -0.000000130 0.000001300 -0.000000049 10 6 0.000000077 0.000000042 0.000000002 11 6 0.000000094 -0.000000127 -0.000000669 12 6 -0.000000008 -0.000000588 0.000000553 13 6 -0.000000040 0.000000076 0.000000181 14 6 0.000000075 0.000000437 -0.000001240 15 6 0.000000105 -0.000000625 -0.000000816 16 6 0.000000097 -0.000000475 -0.000000051 17 6 -0.000000146 0.000000771 0.000000087 18 6 0.000000129 -0.000000338 -0.000000614 19 6 0.000000101 -0.000000346 -0.000000156 20 6 -0.000000140 0.000000883 0.000000119 21 6 -0.000000015 -0.000000875 0.000001694 22 6 0.000000275 -0.000001311 -0.000000901 23 6 -0.000000094 0.000000308 -0.000000063 24 6 0.000000041 -0.000000084 -0.000000541 25 6 -0.000000457 -0.000000120 0.000002141 26 6 0.000000070 -0.000000462 -0.000000679 27 6 -0.000000047 0.000000622 -0.000000209 28 6 0.000000090 -0.000000088 -0.000000521 29 6 -0.000000120 0.000000979 -0.000000178 30 6 -0.000000073 0.000000611 -0.000000259 31 6 -0.000000127 0.000000987 -0.000000134 32 1 0.000000116 -0.000000632 -0.000000906 33 1 0.000000031 -0.000000633 0.000000634 34 1 0.000000111 -0.000001160 0.000000402 35 1 -0.000000022 0.000000895 -0.000001070 36 1 0.000000007 0.000000626 -0.000001277 37 1 0.000000123 0.000000297 -0.000001784 38 1 -0.000000100 0.000000593 0.000000767 39 1 -0.000000169 0.000001221 0.000000269 40 1 0.000000126 -0.000000801 -0.000000302 41 1 -0.000000208 0.000001410 0.000000252 42 1 0.000000003 -0.000001446 0.000001577 43 1 0.000000296 -0.000001583 -0.000000896 44 1 -0.000000279 0.000000439 0.000002680 45 1 0.000000193 -0.000001006 -0.000000817 46 1 -0.000000114 0.000000893 -0.000000213 47 1 0.000000092 -0.000000359 -0.000000619 48 1 -0.000000188 0.000001535 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002680 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000035 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 3.68D-11 DEPred=-1.17D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.96732434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 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 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.133480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730754 2.573137 2 9 0 -3.567915 -1.090226 1.752936 3 9 0 -7.014352 -1.105425 -1.411745 4 8 0 -0.869918 0.259103 -1.274033 5 7 0 -2.106296 2.040717 0.703467 6 7 0 1.543498 -1.027873 0.242236 7 7 0 -1.797446 2.734066 -0.414106 8 7 0 -3.462409 3.760866 0.708577 9 7 0 8.630846 0.988233 -1.660687 10 6 0 -1.555183 -0.221024 -0.146508 11 6 0 -0.890261 -1.574986 0.260693 12 6 0 -1.417044 0.802581 1.005367 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804282 -2.529818 -0.933108 15 6 0 0.472513 -1.397064 0.874959 16 6 0 -3.968321 -0.881651 0.476795 17 6 0 -3.517377 -0.273641 -1.770356 18 6 0 2.644709 -0.978642 1.067318 19 6 0 -5.305813 -1.104429 0.193785 20 6 0 -4.851180 -0.484639 -2.105992 21 6 0 -3.101072 2.664954 1.355252 22 6 0 2.396620 -1.327564 2.372470 23 6 0 -5.725538 -0.896830 -1.112138 24 6 0 3.938122 -0.566813 0.502326 25 6 0 -2.640822 3.753587 -0.366410 26 6 0 5.121915 -0.609029 1.254140 27 6 0 3.997738 -0.117046 -0.824950 28 6 0 6.328520 -0.209972 0.703442 29 6 0 5.199902 0.283698 -1.386330 30 6 0 6.375426 0.240858 -0.624063 31 6 0 7.618755 0.652856 -1.196229 32 1 0 -1.537154 -2.017065 1.025094 33 1 0 -0.355832 1.022704 1.147664 34 1 0 -1.831613 0.413291 1.935260 35 1 0 -0.144044 -2.117033 -1.697060 36 1 0 -1.793265 -2.690983 -1.369754 37 1 0 -0.407328 -3.496465 -0.612074 38 1 0 -1.048422 1.217778 -1.335584 39 1 0 -2.809549 0.040301 -2.529204 40 1 0 -5.992641 -1.428028 0.966608 41 1 0 -5.212724 -0.335089 -3.117048 42 1 0 -3.517926 2.295175 2.281800 43 1 0 3.079459 -1.364568 3.209120 44 1 0 -2.653836 4.514876 -1.134232 45 1 0 5.107769 -0.963892 2.279540 46 1 0 3.082818 -0.086417 -1.406050 47 1 0 7.238780 -0.247497 1.292389 48 1 0 5.236054 0.631780 -2.413262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622018 4.273455 6.295631 0.000000 5 N 5.083348 3.611165 6.201721 2.934840 0.000000 6 N 2.562674 5.330351 8.716563 3.127292 4.790613 7 N 5.942570 4.738759 6.553860 2.779429 1.350959 8 N 7.164029 4.963357 6.386929 4.786867 2.190430 9 N 9.355744 12.836766 15.786627 9.536543 11.044599 10 C 3.867717 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840324 12 C 3.680111 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917430 14 C 3.915045 4.113991 6.389284 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027075 4.300930 16 C 5.226466 1.353649 3.590956 3.737221 3.472571 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251337 9.972928 4.400744 5.641007 19 C 6.530435 2.334832 2.344533 4.867328 4.515377 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965354 3.804926 6.098016 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146335 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627488 11.131508 5.191805 6.585944 25 C 7.083212 5.367834 6.620460 4.021356 2.089085 26 C 4.708440 8.717425 12.435527 6.561051 7.718253 27 C 4.974109 8.051812 11.071917 4.902779 6.652160 28 C 6.082935 9.990781 13.539131 7.479836 8.729932 29 C 6.292519 9.413675 12.293019 6.070909 7.799673 30 C 6.769715 10.309798 13.480322 7.274462 8.771626 31 C 8.195134 11.699466 14.739940 8.498157 10.005580 32 H 2.771163 2.347930 6.063742 3.303351 4.110104 33 H 3.289653 3.892082 7.444152 2.590750 2.073110 34 H 3.410940 2.304029 6.353717 3.353833 2.059437 35 H 4.378510 4.967866 6.950243 2.520291 5.186506 36 H 4.785718 3.932302 5.456694 3.092691 5.175443 37 H 3.819357 4.623047 7.071726 3.841415 5.939488 38 H 5.213690 4.605831 6.402765 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320668 3.866056 40 H 6.931582 2.571326 2.608550 5.840306 5.215852 41 H 8.354729 5.195418 2.597564 4.754969 5.467237 42 H 5.869572 3.426825 6.118117 4.878677 2.132741 43 H 2.448619 6.810530 11.104259 6.191329 6.690764 44 H 8.018335 6.370906 7.118912 4.616656 3.130240 45 H 4.440945 8.692570 12.672468 7.060903 7.972103 46 H 4.900066 7.430953 10.148460 3.970004 5.991800 47 H 6.784565 10.849283 14.532727 8.520220 9.639149 48 H 7.115454 9.891025 12.413435 6.222510 8.099951 6 7 8 9 10 6 N 0.000000 7 N 5.073941 0.000000 8 N 6.943241 2.255401 0.000000 9 N 7.610276 10.646651 12.631220 0.000000 10 C 3.225515 2.977055 4.497125 10.368713 0.000000 11 C 2.494566 4.454915 5.940358 10.045560 1.562417 12 C 3.563389 2.426982 3.608746 10.397231 1.547147 13 C 4.669053 3.428183 4.405824 11.816213 1.535060 14 C 3.024788 5.381841 7.023779 10.095924 2.552082 15 C 1.297555 4.886782 6.489649 8.870036 2.556954 16 C 5.518745 4.310431 4.675750 12.915273 2.578405 17 C 5.498350 3.720736 4.735544 12.214077 2.547520 18 C 1.376899 5.975915 7.738768 6.866181 4.436941 19 C 6.849910 5.235668 5.228216 14.214386 3.868260 20 C 6.833826 4.748456 5.279659 13.569549 3.843523 21 C 6.037201 2.198828 1.322792 12.228866 3.601933 22 C 2.314201 6.469315 7.936554 7.777843 4.815228 23 C 7.395295 5.394494 5.489161 14.490001 4.333708 24 C 2.452437 6.680748 8.575500 5.396151 5.542288 25 C 6.382894 1.324002 1.353016 11.677878 4.126075 26 C 3.742252 7.863644 9.648018 4.833224 6.833447 27 C 2.826975 6.471615 8.546561 4.835885 5.595179 28 C 4.876280 8.714792 10.565503 3.510770 7.929394 29 C 4.212094 7.477460 9.566346 3.513263 6.886441 30 C 5.070274 8.547281 10.533251 2.592311 7.958388 31 C 6.465507 9.675123 11.665342 1.162981 9.275059 32 H 3.328932 4.971146 6.098465 10.937708 2.144467 33 H 2.938047 2.728761 4.164271 9.415328 2.158745 34 H 4.041616 3.302527 3.920523 11.078107 2.193747 35 H 2.791942 5.283264 7.165775 9.308206 2.826725 36 H 4.061826 5.508579 6.980821 11.058180 2.766535 37 H 3.260294 6.386794 7.984140 10.143998 3.501833 38 H 3.774985 1.925952 4.058723 9.687445 1.934130 39 H 5.269810 3.571325 4.975144 11.512408 2.705359 40 H 7.581440 6.068695 5.778692 15.052819 4.731482 41 H 7.577022 5.328201 5.871614 13.982724 4.713250 42 H 6.389091 3.228093 2.150899 12.839157 4.010024 43 H 3.357817 7.328763 8.678642 7.750392 5.835052 44 H 7.087619 2.103157 2.149015 11.834628 4.960986 45 H 4.105938 8.283274 9.911570 5.634558 7.129691 46 H 2.443909 5.723291 7.881195 5.656883 4.807870 47 H 5.843633 9.667225 11.442170 3.490778 8.910943 48 H 4.841600 7.608309 9.757065 3.495431 7.210156 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836068 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435587 5.908063 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854421 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169303 21 C 4.905387 2.535113 3.622754 6.123519 5.431498 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550324 7.042412 5.329565 3.583102 25 C 5.643705 3.476756 4.235518 6.570784 6.145165 26 C 6.169788 6.694216 8.339658 6.602523 4.730932 27 C 5.215050 5.789270 7.050689 5.375181 4.117688 28 C 7.360033 7.817300 9.441142 7.677034 5.977576 29 C 6.577042 7.055029 8.319611 6.646165 5.503326 30 C 7.541239 7.980800 9.438544 7.701971 6.306682 31 C 8.915675 9.301350 10.737031 9.008119 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764699 1.090007 2.830960 4.236135 3.116187 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172377 4.241195 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629619 4.942295 40 H 5.153076 5.090501 3.427544 5.633997 6.465878 41 H 5.624070 5.718022 3.427586 5.387094 7.027505 42 H 5.095845 2.875903 3.927151 6.401566 5.615642 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035297 7.286221 6.982975 45 H 6.358109 6.878746 8.610591 6.908371 4.862724 46 H 4.558424 5.182085 6.200680 4.615564 3.706007 47 H 8.301080 8.724010 10.427183 8.651744 6.875909 48 H 7.039289 7.481973 8.566458 6.976548 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755292 4.310229 6.809749 4.518643 4.996301 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264695 9.168528 25 C 4.894760 4.354076 7.237845 5.569229 5.086687 26 C 9.127485 9.159554 2.511587 10.493203 10.524666 27 C 8.107851 7.575967 2.480669 9.411101 8.948717 28 C 10.321213 10.152113 3.780704 11.679790 11.530570 29 C 9.427915 8.743515 3.760706 10.714183 10.106063 30 C 10.462553 9.972274 4.273898 11.786858 11.347208 31 C 11.807373 11.189346 5.703207 13.117342 12.554714 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607643 5.471462 5.750349 34 H 2.893012 4.128591 4.767417 4.172083 5.124039 35 H 4.569125 3.844846 4.088382 5.589680 4.998906 36 H 3.378504 2.996095 5.344814 4.159304 3.841984 37 H 4.550116 4.626080 4.298223 5.510572 5.572315 38 H 4.027174 2.917036 4.923151 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681457 4.797789 7.083143 4.371916 5.362616 43 H 7.574299 8.336879 2.219292 8.914747 9.587477 44 H 5.783233 4.907164 7.943560 6.353991 5.546872 45 H 9.253760 9.553599 2.745244 10.621338 10.892348 46 H 7.341393 6.612892 2.665625 8.600288 7.974761 47 H 11.254619 11.183738 4.657330 12.621730 12.560746 48 H 9.765420 8.823586 4.628496 10.997367 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065781 8.848586 0.000000 24 C 7.792435 2.540159 9.803150 0.000000 25 C 2.088318 7.661291 5.630094 7.918527 0.000000 26 C 8.851367 3.032192 11.106275 1.402987 9.050895 27 C 7.930063 3.775239 9.758722 1.402678 7.698217 28 C 9.879638 4.415258 12.209358 2.425239 9.864252 29 C 9.060509 4.958138 10.992456 2.425382 8.634659 30 C 9.979876 5.222074 12.164123 2.803842 9.679792 31 C 11.201486 6.627848 13.434239 4.233172 10.749980 32 H 4.947337 4.214904 4.833761 5.688161 6.037780 33 H 3.205685 3.820982 6.133927 4.623967 3.869279 34 H 2.649135 4.593440 5.115242 6.025260 4.136433 35 H 6.397501 4.862027 5.743179 4.889230 6.516802 36 H 6.149965 5.780855 4.329911 6.392619 6.577046 37 H 7.006404 4.633979 5.940667 5.357956 7.590263 38 H 3.680800 5.665398 5.137793 5.606095 3.147279 39 H 4.697104 7.280224 3.374801 7.422253 4.300539 40 H 5.026402 8.506835 2.162106 9.978843 6.313537 41 H 5.784531 9.435143 2.144341 9.843350 5.558593 42 H 1.081201 6.936448 5.155702 8.182307 3.147903 43 H 7.607419 1.080565 9.819370 2.949652 8.467676 44 H 3.133651 8.481637 6.222733 8.482676 1.081334 45 H 9.022633 2.737010 11.352028 2.164310 9.449674 46 H 7.309946 4.035904 8.850440 2.145746 6.970405 47 H 10.742386 5.077365 13.201399 3.408886 10.787346 48 H 9.372468 5.899547 11.143881 3.409092 8.716678 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076997 7.516409 8.392071 33 H 5.716608 4.913635 6.811562 6.150889 7.004293 34 H 7.061206 6.471581 8.276086 7.777658 8.598567 35 H 6.222057 4.681334 7.161939 5.866671 7.015302 36 H 7.683689 6.360635 8.741678 7.599565 8.710870 37 H 6.510959 5.556114 7.609420 6.806624 7.744255 38 H 6.936639 5.244638 7.785586 6.317961 7.521579 39 H 8.811553 7.019146 9.696233 8.094240 9.382620 40 H 11.148399 10.234062 12.384018 11.564573 12.581116 41 H 11.224397 9.493885 12.157800 10.573602 11.867261 42 H 9.172641 8.482683 10.281997 9.669630 10.513927 43 H 2.926501 4.321257 4.262383 5.322707 5.304156 44 H 9.613586 8.111337 10.314259 8.924552 10.002753 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320136 3.263547 0.000000 34 H 9.958568 2.611846 1.780343 0.000000 35 H 8.257371 3.059554 4.242081 4.737529 0.000000 36 H 9.989869 2.501010 4.711165 4.534436 1.776647 37 H 9.054066 2.479002 4.849971 4.878903 1.774639 38 H 8.686686 4.034336 2.585392 3.458180 3.474122 39 H 10.530982 4.299393 4.528267 4.585512 3.528665 40 H 13.938366 4.494635 6.149185 4.652192 6.463431 41 H 13.012011 5.787589 6.604602 6.125177 5.557266 42 H 11.782171 4.908990 3.592254 2.550534 6.832421 43 H 6.639451 5.148674 4.663678 5.376071 5.918427 44 H 10.974752 6.969643 4.762682 5.188529 7.113231 45 H 4.582565 6.843816 5.922723 7.083092 6.687647 46 H 4.600573 5.566148 4.424468 5.963698 3.823706 47 H 2.673619 8.956553 7.701460 9.117125 8.181568 48 H 2.675608 8.044565 6.640949 8.301163 6.083944 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136411 4.685592 2.431615 0.000000 40 H 4.968743 6.161687 6.061822 4.950633 0.000000 41 H 4.505105 6.273836 4.788154 2.502344 4.298725 42 H 6.416391 7.182856 4.510511 5.360225 4.660062 43 H 6.816810 5.595015 6.660499 8.341609 9.345367 44 H 7.260886 8.336728 3.672704 4.689564 7.132970 45 H 7.995277 6.722474 7.465085 9.317530 11.187418 46 H 5.528224 4.943677 4.332785 5.999794 9.475937 47 H 9.728076 8.523247 8.816518 10.754363 13.287975 48 H 7.844806 7.220419 6.403079 8.068149 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480483 7.601258 0.000000 44 H 5.831092 4.164493 9.289954 0.000000 45 H 11.663238 9.220854 2.266870 10.095210 0.000000 46 H 8.473805 7.927297 4.788890 7.359007 4.295808 47 H 13.209494 11.097335 4.713985 11.244222 2.455381 48 H 10.516991 10.071875 6.344091 8.886210 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740822 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708853287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3371 2835. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2285 79. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000339 -0.000001656 -0.000000981 2 9 0.000000172 -0.000001131 -0.000000174 3 9 -0.000000061 0.000000414 -0.000000052 4 8 -0.000000061 0.000000547 0.000000262 5 7 -0.000000094 -0.000000231 0.000001450 6 7 0.000000064 -0.000000192 -0.000000653 7 7 -0.000000293 -0.000000057 0.000001355 8 7 -0.000000377 -0.000000905 0.000002286 9 7 -0.000000209 0.000001256 -0.000000014 10 6 -0.000000080 -0.000000045 0.000000063 11 6 0.000000092 -0.000000262 -0.000000791 12 6 0.000000058 -0.000000623 0.000000590 13 6 0.000000013 0.000000129 -0.000000122 14 6 0.000000016 0.000000483 -0.000001230 15 6 0.000000104 -0.000000151 -0.000000625 16 6 0.000000051 -0.000000424 -0.000000247 17 6 -0.000000084 0.000000776 0.000000216 18 6 0.000000132 -0.000000600 -0.000000709 19 6 0.000000018 -0.000000371 -0.000000189 20 6 -0.000000121 0.000000893 0.000000147 21 6 -0.000000044 -0.000000831 0.000001736 22 6 0.000000155 -0.000000914 -0.000000726 23 6 0.000000012 0.000000322 0.000000037 24 6 0.000000078 -0.000000115 -0.000000535 25 6 0.000000167 0.000000292 0.000002431 26 6 0.000000152 -0.000000407 -0.000000600 27 6 -0.000000066 0.000000606 -0.000000366 28 6 0.000000027 -0.000000088 -0.000000512 29 6 -0.000000110 0.000000976 -0.000000152 30 6 -0.000000047 0.000000624 -0.000000274 31 6 -0.000000095 0.000000998 -0.000000156 32 1 0.000000208 -0.000000637 -0.000000935 33 1 0.000000028 -0.000000634 0.000000605 34 1 0.000000111 -0.000001089 0.000000403 35 1 -0.000000027 0.000000888 -0.000001067 36 1 0.000000041 0.000000653 -0.000001243 37 1 0.000000112 0.000000302 -0.000001793 38 1 -0.000000201 0.000000732 0.000000781 39 1 -0.000000197 0.000001201 0.000000268 40 1 0.000000142 -0.000000806 -0.000000278 41 1 -0.000000207 0.000001415 0.000000227 42 1 0.000000097 -0.000001332 0.000001469 43 1 0.000000277 -0.000001562 -0.000000893 44 1 -0.000000314 0.000000499 0.000002615 45 1 0.000000214 -0.000000968 -0.000000833 46 1 -0.000000088 0.000000878 -0.000000219 47 1 0.000000108 -0.000000360 -0.000000573 48 1 -0.000000216 0.000001511 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 3.37D-11 DEPred=-1.13D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.70423157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 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-0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.645696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730738 2.573137 2 9 0 -3.567919 -1.090235 1.752928 3 9 0 -7.014342 -1.105432 -1.411768 4 8 0 -0.869916 0.259129 -1.274019 5 7 0 -2.106318 2.040718 0.703490 6 7 0 1.543505 -1.027867 0.242234 7 7 0 -1.797472 2.734079 -0.414077 8 7 0 -3.462460 3.760845 0.708600 9 7 0 8.630866 0.988175 -1.660708 10 6 0 -1.555183 -0.221010 -0.146500 11 6 0 -0.890256 -1.574972 0.260692 12 6 0 -1.417055 0.802587 1.005382 13 6 0 -3.035681 -0.462138 -0.472677 14 6 0 -0.804274 -2.529796 -0.933116 15 6 0 0.472518 -1.397050 0.874959 16 6 0 -3.968320 -0.881655 0.476787 17 6 0 -3.517369 -0.273627 -1.770358 18 6 0 2.644715 -0.978634 1.067317 19 6 0 -5.305810 -1.104438 0.193770 20 6 0 -4.851169 -0.484630 -2.106001 21 6 0 -3.101109 2.664934 1.355272 22 6 0 2.396623 -1.327545 2.372471 23 6 0 -5.725530 -0.896832 -1.112153 24 6 0 3.938131 -0.566815 0.502323 25 6 0 -2.640862 3.753588 -0.366377 26 6 0 5.121917 -0.608987 1.254152 27 6 0 3.997758 -0.117103 -0.824972 28 6 0 6.328523 -0.209944 0.703448 29 6 0 5.199924 0.283627 -1.386356 30 6 0 6.375440 0.240828 -0.624075 31 6 0 7.618773 0.652811 -1.196246 32 1 0 -1.537146 -2.017060 1.025089 33 1 0 -0.355845 1.022718 1.147682 34 1 0 -1.831622 0.413288 1.935273 35 1 0 -0.144038 -2.117003 -1.697066 36 1 0 -1.793256 -2.690962 -1.369762 37 1 0 -0.407315 -3.496443 -0.612090 38 1 0 -1.048429 1.217803 -1.335565 39 1 0 -2.809540 0.040324 -2.529202 40 1 0 -5.992639 -1.428045 0.966588 41 1 0 -5.212710 -0.335075 -3.117058 42 1 0 -3.517964 2.295143 2.281814 43 1 0 3.079462 -1.364548 3.209121 44 1 0 -2.653882 4.514883 -1.134194 45 1 0 5.107763 -0.963803 2.279568 46 1 0 3.082843 -0.086506 -1.406083 47 1 0 7.238777 -0.247436 1.292408 48 1 0 5.236084 0.631665 -2.413303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622011 4.273454 6.295631 0.000000 5 N 5.083344 3.611159 6.201715 2.934841 0.000000 6 N 2.562673 5.330360 8.716564 3.127297 4.790635 7 N 5.942566 4.738752 6.553851 2.779431 1.350959 8 N 7.164027 4.963338 6.386899 4.786865 2.190430 9 N 9.355745 12.836784 15.786629 9.536555 11.044654 10 C 3.867714 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680106 2.961049 6.388487 2.406320 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917426 14 C 3.915050 4.113989 6.389277 2.810449 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300936 16 C 5.226469 1.353649 3.590956 3.737220 3.472565 17 C 6.256462 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251347 9.972929 4.400743 5.641026 19 C 6.530439 2.334832 2.344533 4.867328 4.515370 20 C 7.399080 4.111548 2.355137 4.134701 4.669565 21 C 5.965351 3.804910 6.097996 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146329 5.865763 23 C 7.491588 3.591850 1.339521 4.993940 5.002445 24 C 3.981113 7.627501 11.131510 5.191809 6.585975 25 C 7.083208 5.367822 6.620442 4.021356 2.089085 26 C 4.708440 8.717432 12.435528 6.561046 7.718261 27 C 4.974110 8.051833 11.071922 4.902799 6.652227 28 C 6.082935 9.990790 13.539132 7.479835 8.729950 29 C 6.292521 9.413696 12.293023 6.070929 7.799744 30 C 6.769716 10.309814 13.480324 7.274472 8.771674 31 C 8.195135 11.699483 14.739942 8.498168 10.005632 32 H 2.771164 2.347933 6.063745 3.303352 4.110103 33 H 3.289650 3.892083 7.444151 2.590747 2.073110 34 H 3.410936 2.304031 6.353721 3.353833 2.059436 35 H 4.378515 4.967864 6.950233 2.520292 5.186507 36 H 4.785722 3.932296 5.456684 3.092695 5.175440 37 H 3.819364 4.623047 7.071719 3.841416 5.939488 38 H 5.213685 4.605829 6.402761 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320669 3.866057 40 H 6.931588 2.571326 2.608550 5.840306 5.215844 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869570 3.426806 6.118097 4.878674 2.132741 43 H 2.448618 6.810537 11.104261 6.191321 6.690765 44 H 8.018332 6.370894 7.118891 4.616658 3.130240 45 H 4.440945 8.692570 12.672467 7.060891 7.972085 46 H 4.900067 7.430980 10.148467 3.970039 5.991892 47 H 6.784564 10.849289 14.532726 8.520215 9.639154 48 H 7.115455 9.891051 12.413441 6.222538 8.100043 6 7 8 9 10 6 N 0.000000 7 N 5.073964 0.000000 8 N 6.943266 2.255402 0.000000 9 N 7.610275 10.646713 12.631304 0.000000 10 C 3.225523 2.977055 4.497119 10.368729 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563408 2.426982 3.608746 10.397269 1.547147 13 C 4.669057 3.428178 4.405808 11.816224 1.535060 14 C 3.024782 5.381842 7.023770 10.095908 2.552081 15 C 1.297555 4.886788 6.489654 8.870035 2.556955 16 C 5.518751 4.310423 4.675728 12.915286 2.578404 17 C 5.498350 3.720732 4.735527 12.214081 2.547520 18 C 1.376899 5.975935 7.738793 6.866182 4.436946 19 C 6.849915 5.235659 5.228190 14.214396 3.868260 20 C 6.833826 4.748449 5.279636 13.569551 3.843523 21 C 6.037224 2.198828 1.322792 12.228936 3.601928 22 C 2.314201 6.469318 7.936563 7.777844 4.815226 23 C 7.395297 5.394485 5.489133 14.490006 4.333707 24 C 2.452437 6.680781 8.575543 5.396151 5.542296 25 C 6.382919 1.324001 1.353016 11.677955 4.126073 26 C 3.742254 7.863652 9.648035 4.833224 6.833448 27 C 2.826973 6.471689 8.546646 4.835885 5.595200 28 C 4.876281 8.714812 10.565536 3.510769 7.929398 29 C 4.212093 7.477540 9.566441 3.513263 6.886463 30 C 5.070274 8.547333 10.533319 2.592311 7.958401 31 C 6.465507 9.675181 11.665420 1.162981 9.275073 32 H 3.328931 4.971146 6.098457 10.937706 2.144468 33 H 2.938072 2.728761 4.164275 9.415371 2.158745 34 H 4.041633 3.302527 3.920522 11.078142 2.193749 35 H 2.791936 5.283266 7.165769 9.308190 2.826724 36 H 4.061821 5.508577 6.980805 11.058165 2.766534 37 H 3.260282 6.386796 7.984132 10.143969 3.501833 38 H 3.774997 1.925955 4.058722 9.687476 1.934129 39 H 5.269810 3.571324 4.975133 11.512410 2.705360 40 H 7.581445 6.068685 5.778663 15.052830 4.731482 41 H 7.577021 5.328195 5.871592 13.982722 4.713250 42 H 6.389112 3.228093 2.150898 12.839226 4.010019 43 H 3.357817 7.328765 8.678652 7.750395 5.835050 44 H 7.087644 2.103157 2.149015 11.834712 4.960985 45 H 4.105942 8.283256 9.911557 5.634558 7.129684 46 H 2.443905 5.723395 7.881306 5.656883 4.807902 47 H 5.843634 9.667230 11.442186 3.490778 8.910942 48 H 4.841597 7.608414 9.757188 3.495431 7.210184 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902741 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836063 4.488342 17 C 3.566565 3.643390 1.396974 3.626590 4.917213 18 C 3.674546 4.435602 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854415 5.825695 20 C 4.741194 4.809446 2.442182 4.683559 6.169302 21 C 4.905383 2.535113 3.622742 6.123511 5.431503 22 C 3.914640 4.577176 6.193039 4.755844 2.439171 23 C 5.071928 5.092636 2.798781 5.188197 6.527989 24 C 4.938430 5.550347 7.042417 5.329558 3.583102 25 C 5.643704 3.476756 4.235509 6.570781 6.145171 26 C 6.169790 6.694220 8.339659 6.602528 4.730934 27 C 5.215048 5.789320 7.050704 5.375155 4.117686 28 C 7.360034 7.817313 9.441144 7.677034 5.977577 29 C 6.577040 7.055080 8.319626 6.646139 5.503325 30 C 7.541239 7.980833 9.438553 7.701958 6.306682 31 C 8.915674 9.301386 10.737041 9.008104 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796488 1.093103 3.465816 4.141396 2.572128 34 H 2.764701 1.090007 2.830963 4.236135 3.116192 35 H 2.164129 4.177057 3.549550 1.090838 2.741129 36 H 2.172377 4.241194 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629614 4.942293 40 H 5.153076 5.090500 3.427544 5.633992 6.465881 41 H 5.624068 5.718022 3.427586 5.387087 7.027503 42 H 5.095840 2.875903 3.927139 6.401557 5.615646 43 H 4.949361 5.456337 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035288 7.286219 6.982981 45 H 6.358114 6.878731 8.610586 6.908390 4.862728 46 H 4.558419 5.182156 6.200701 4.615522 3.706005 47 H 8.301082 8.724012 10.427182 8.651751 6.875910 48 H 7.039285 7.482038 8.566478 6.976511 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755274 4.310218 6.809773 4.518623 4.996287 22 C 6.656195 7.297197 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264701 9.168528 25 C 4.894747 4.354066 7.237868 5.569213 5.086674 26 C 9.127488 9.159552 2.511588 10.493206 10.524663 27 C 8.107867 7.575974 2.480669 9.411112 8.948722 28 C 10.321219 10.152112 3.780704 11.679795 11.530568 29 C 9.427931 8.743523 3.760706 10.714195 10.106067 30 C 10.462564 9.972277 4.273898 11.786866 11.347209 31 C 11.807385 11.189350 5.703208 13.117351 12.554715 32 H 2.738683 3.843874 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607663 5.471462 5.750347 34 H 2.893015 4.128595 4.767430 4.172086 5.124043 35 H 4.569119 3.844836 4.088380 5.589672 4.998895 36 H 3.378496 2.996089 5.344812 4.159294 3.841976 37 H 4.550113 4.626074 4.298217 5.510567 5.572309 38 H 4.027171 2.917032 4.923158 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681438 4.797779 7.083166 4.371895 5.362602 43 H 7.574303 8.336876 2.219293 8.914751 9.587476 44 H 5.783220 4.907153 7.943583 6.353974 5.546857 45 H 9.253758 9.553593 2.745246 10.621338 10.892344 46 H 7.341414 6.612906 2.665625 8.600304 7.974769 47 H 11.254621 11.183734 4.657330 12.621732 12.560743 48 H 9.765439 8.823598 4.628496 10.997382 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065763 8.848587 0.000000 24 C 7.792472 2.540160 9.803152 0.000000 25 C 2.088318 7.661296 5.630078 7.918565 0.000000 26 C 8.851381 3.032192 11.106276 1.402987 9.050906 27 C 7.930139 3.775241 9.758728 1.402679 7.698300 28 C 9.879664 4.415258 12.209358 2.425239 9.864278 29 C 9.060591 4.958140 10.992462 2.425382 8.634750 30 C 9.979934 5.222075 12.164127 2.803843 9.679855 31 C 11.201551 6.627850 13.434243 4.233172 10.750051 32 H 4.947330 4.214904 4.833764 5.688160 6.037777 33 H 3.205689 3.820985 6.133926 4.623996 3.869280 34 H 2.649134 4.593441 5.115246 6.025280 4.136432 35 H 6.397496 4.862030 5.743169 4.889223 6.516802 36 H 6.149952 5.780857 4.329901 6.392613 6.577039 37 H 7.006398 4.633983 5.940661 5.357942 7.590261 38 H 3.680800 5.665395 5.137789 5.606110 3.147281 39 H 4.697098 7.280219 3.374801 7.422252 4.300535 40 H 5.026381 8.506840 2.162106 9.978850 6.313520 41 H 5.784518 9.435140 2.144341 9.843348 5.558581 42 H 1.081200 6.936457 5.155683 8.182344 3.147902 43 H 7.607427 1.080565 9.819371 2.949653 8.467680 44 H 3.133651 8.481643 6.222714 8.482716 1.081334 45 H 9.022618 2.737009 11.352026 2.164310 9.449655 46 H 7.310046 4.035907 8.850450 2.145746 6.970517 47 H 10.742398 5.077364 13.201398 3.408886 10.787355 48 H 9.372573 5.899549 11.143890 3.409092 8.716799 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076997 7.516405 8.392069 33 H 5.716614 4.913696 6.811577 6.150949 7.004333 34 H 7.061209 6.471625 8.276097 7.777704 8.598597 35 H 6.222064 4.681306 7.161941 5.866643 7.015289 36 H 7.683694 6.360612 8.741679 7.599541 8.710858 37 H 6.510965 5.556072 7.609418 6.806582 7.744231 38 H 6.936638 5.244680 7.785593 6.318004 7.521604 39 H 8.811548 7.019151 9.696230 8.094246 9.382621 40 H 11.148403 10.234075 12.384024 11.564586 12.581126 41 H 11.224393 9.493886 12.157795 10.573602 11.867259 42 H 9.172655 8.482755 10.282024 9.669708 10.513984 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613599 8.111425 10.314287 8.924650 10.002821 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320178 3.263549 0.000000 34 H 9.958601 2.611846 1.780344 0.000000 35 H 8.257356 3.059554 4.242087 4.737531 0.000000 36 H 9.989855 2.501010 4.711167 4.534435 1.776647 37 H 9.054040 2.479002 4.849976 4.878905 1.774639 38 H 8.686714 4.034336 2.585390 3.458181 3.474123 39 H 10.530984 4.299395 4.528266 4.585516 3.528655 40 H 13.938377 4.494638 6.149185 4.652195 6.463424 41 H 13.012009 5.787592 6.604600 6.125181 5.557254 42 H 11.782235 4.908981 3.592258 2.550533 6.832415 43 H 6.639454 5.148674 4.663680 5.376071 5.918430 44 H 10.974829 6.969640 4.762683 5.188528 7.113231 45 H 4.582564 6.843821 5.922706 7.083077 6.687668 46 H 4.600573 5.566142 4.424553 5.963759 3.823658 47 H 2.673619 8.956554 7.701463 9.117126 8.181577 48 H 2.675608 8.044560 6.641025 8.301221 6.083904 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136408 4.685587 2.431613 0.000000 40 H 4.968733 6.161683 6.061818 4.950633 0.000000 41 H 4.505098 6.273829 4.788150 2.502343 4.298725 42 H 6.416375 7.182847 4.510510 5.360219 4.660039 43 H 6.816812 5.595020 6.660494 8.341604 9.345373 44 H 7.260880 8.336727 3.672706 4.689559 7.132951 45 H 7.995295 6.722502 7.465071 9.317522 11.187419 46 H 5.528187 4.943613 4.332851 5.999806 9.475953 47 H 9.728083 8.523256 8.816516 10.754357 13.287979 48 H 7.844772 7.220361 6.403138 8.068159 11.905893 41 42 43 44 45 41 H 0.000000 42 H 6.240034 0.000000 43 H 10.480480 7.601268 0.000000 44 H 5.831076 4.164493 9.289959 0.000000 45 H 11.663234 9.220841 2.266864 10.095192 0.000000 46 H 8.473808 7.927389 4.788895 7.359125 4.295808 47 H 13.209489 11.097348 4.713983 11.244234 2.455380 48 H 10.516993 10.071973 6.344095 8.886341 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702698245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000122 -0.000000837 -0.000000843 2 9 0.000000162 -0.000001090 -0.000000398 3 9 -0.000000036 0.000000420 -0.000000028 4 8 -0.000000158 0.000000723 0.000000226 5 7 -0.000000028 -0.000000826 0.000001133 6 7 0.000000070 0.000000184 -0.000000565 7 7 0.000000066 0.000000414 0.000002035 8 7 0.000000251 -0.000000065 0.000002398 9 7 -0.000000117 0.000001312 -0.000000058 10 6 0.000000089 0.000000039 0.000000042 11 6 0.000000081 -0.000000103 -0.000000654 12 6 0.000000005 -0.000000608 0.000000575 13 6 -0.000000049 0.000000078 0.000000128 14 6 0.000000096 0.000000399 -0.000001287 15 6 0.000000177 -0.000000951 -0.000000838 16 6 0.000000072 -0.000000477 0.000000000 17 6 -0.000000146 0.000000765 0.000000097 18 6 0.000000044 -0.000000254 -0.000000612 19 6 0.000000134 -0.000000349 -0.000000111 20 6 -0.000000142 0.000000884 0.000000133 21 6 -0.000000029 -0.000000976 0.000001599 22 6 0.000000340 -0.000001566 -0.000000956 23 6 -0.000000101 0.000000324 -0.000000136 24 6 0.000000055 -0.000000048 -0.000000511 25 6 -0.000000776 -0.000000242 0.000001906 26 6 0.000000078 -0.000000481 -0.000000674 27 6 -0.000000048 0.000000641 -0.000000233 28 6 0.000000080 -0.000000090 -0.000000483 29 6 -0.000000111 0.000000966 -0.000000191 30 6 -0.000000069 0.000000633 -0.000000294 31 6 -0.000000156 0.000000963 -0.000000115 32 1 0.000000117 -0.000000604 -0.000000895 33 1 0.000000042 -0.000000648 0.000000646 34 1 0.000000127 -0.000001179 0.000000385 35 1 -0.000000024 0.000000891 -0.000001073 36 1 0.000000013 0.000000623 -0.000001279 37 1 0.000000119 0.000000298 -0.000001779 38 1 -0.000000103 0.000000559 0.000000767 39 1 -0.000000170 0.000001222 0.000000278 40 1 0.000000112 -0.000000804 -0.000000304 41 1 -0.000000211 0.000001408 0.000000255 42 1 0.000000008 -0.000001452 0.000001562 43 1 0.000000302 -0.000001609 -0.000000905 44 1 -0.000000264 0.000000454 0.000002679 45 1 0.000000187 -0.000001008 -0.000000823 46 1 -0.000000111 0.000000891 -0.000000209 47 1 0.000000090 -0.000000359 -0.000000620 48 1 -0.000000190 0.000001536 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000065 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.04D-10 DEPred=-1.65D-11 R= 6.33D+00 Trust test= 6.33D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.21153759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00445 D4 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79057 0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 -0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 -0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D10 -0.99090 -0.00000 0.00000 0.00000 0.00000 -0.99090 D11 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0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.638874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730754 2.573136 2 9 0 -3.567915 -1.090225 1.752936 3 9 0 -7.014354 -1.105422 -1.411742 4 8 0 -0.869919 0.259099 -1.274036 5 7 0 -2.106292 2.040715 0.703465 6 7 0 1.543496 -1.027873 0.242236 7 7 0 -1.797442 2.734064 -0.414108 8 7 0 -3.462399 3.760870 0.708578 9 7 0 8.630843 0.988240 -1.660684 10 6 0 -1.555183 -0.221026 -0.146510 11 6 0 -0.890262 -1.574988 0.260692 12 6 0 -1.417042 0.802579 1.005364 13 6 0 -3.035685 -0.462147 -0.472676 14 6 0 -0.804283 -2.529821 -0.933109 15 6 0 0.472512 -1.397067 0.874958 16 6 0 -3.968321 -0.881651 0.476796 17 6 0 -3.517379 -0.273642 -1.770356 18 6 0 2.644707 -0.978643 1.067318 19 6 0 -5.305814 -1.104427 0.193787 20 6 0 -4.851182 -0.484639 -2.105991 21 6 0 -3.101063 2.664955 1.355253 22 6 0 2.396619 -1.327569 2.372469 23 6 0 -5.725540 -0.896828 -1.112136 24 6 0 3.938120 -0.566811 0.502327 25 6 0 -2.640816 3.753586 -0.366411 26 6 0 5.121913 -0.609026 1.254142 27 6 0 3.997736 -0.117044 -0.824949 28 6 0 6.328517 -0.209967 0.703444 29 6 0 5.199900 0.283700 -1.386329 30 6 0 6.375423 0.240862 -0.624061 31 6 0 7.618753 0.652862 -1.196227 32 1 0 -1.537156 -2.017067 1.025093 33 1 0 -0.355829 1.022699 1.147661 34 1 0 -1.831611 0.413289 1.935258 35 1 0 -0.144044 -2.117038 -1.697060 36 1 0 -1.793265 -2.690986 -1.369755 37 1 0 -0.407330 -3.496469 -0.612074 38 1 0 -1.048422 1.217774 -1.335587 39 1 0 -2.809551 0.040299 -2.529205 40 1 0 -5.992642 -1.428024 0.966611 41 1 0 -5.212726 -0.335089 -3.117047 42 1 0 -3.517917 2.295178 2.281802 43 1 0 3.079458 -1.364574 3.209118 44 1 0 -2.653829 4.514876 -1.134234 45 1 0 5.107767 -0.963890 2.279541 46 1 0 3.082817 -0.086417 -1.406050 47 1 0 7.238777 -0.247492 1.292391 48 1 0 5.236053 0.631783 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743742 4.679035 0.000000 4 O 4.622018 4.273455 6.295631 0.000000 5 N 5.083344 3.611166 6.201722 2.934840 0.000000 6 N 2.562674 5.330350 8.716563 3.127291 4.790607 7 N 5.942567 4.738760 6.553861 2.779430 1.350959 8 N 7.164024 4.963359 6.386935 4.786869 2.190430 9 N 9.355744 12.836764 15.786627 9.536541 11.044590 10 C 3.867716 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103484 6.365692 2.391585 3.840324 12 C 3.680107 2.961051 6.388488 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917430 14 C 3.915046 4.113993 6.389287 2.810448 5.026272 15 C 1.751724 4.146088 7.833723 3.027075 4.300928 16 C 5.226464 1.353649 3.590956 3.737221 3.472572 17 C 6.256462 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251335 9.972927 4.400743 5.641002 19 C 6.530434 2.334832 2.344533 4.867327 4.515378 20 C 7.399079 4.111548 2.355137 4.134700 4.669569 21 C 5.965349 3.804929 6.098020 4.204678 1.343158 22 C 1.713465 6.001318 10.145738 5.146337 5.865757 23 C 7.491584 3.591850 1.339521 4.993940 5.002452 24 C 3.981113 7.627487 11.131508 5.191805 6.585937 25 C 7.083208 5.367835 6.620462 4.021356 2.089085 26 C 4.708440 8.717423 12.435527 6.561050 7.718246 27 C 4.974109 8.051811 11.071918 4.902778 6.652153 28 C 6.082934 9.990778 13.539131 7.479835 8.729924 29 C 6.292519 9.413673 12.293019 6.070908 7.799666 30 C 6.769715 10.309796 13.480322 7.274461 8.771618 31 C 8.195134 11.699463 14.739940 8.498156 10.005571 32 H 2.771163 2.347930 6.063742 3.303351 4.110104 33 H 3.289649 3.892082 7.444152 2.590751 2.073110 34 H 3.410936 2.304029 6.353717 3.353833 2.059437 35 H 4.378510 4.967868 6.950247 2.520291 5.186506 36 H 4.785719 3.932305 5.456697 3.092690 5.175445 37 H 3.819357 4.623049 7.071728 3.841415 5.939488 38 H 5.213689 4.605831 6.402764 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320667 3.866057 40 H 6.931581 2.571326 2.608549 5.840306 5.215853 41 H 8.354728 5.195418 2.597564 4.754968 5.467238 42 H 5.869567 3.426828 6.118122 4.878678 2.132741 43 H 2.448619 6.810529 11.104259 6.191330 6.690762 44 H 8.018332 6.370907 7.118914 4.616657 3.130240 45 H 4.440944 8.692567 12.672467 7.060902 7.972096 46 H 4.900066 7.430952 10.148461 3.970003 5.991793 47 H 6.784565 10.849281 14.532726 8.520219 9.639141 48 H 7.115454 9.891024 12.413436 6.222509 8.099944 6 7 8 9 10 6 N 0.000000 7 N 5.073936 0.000000 8 N 6.943235 2.255401 0.000000 9 N 7.610276 10.646642 12.631206 0.000000 10 C 3.225513 2.977055 4.497126 10.368711 0.000000 11 C 2.494566 4.454915 5.940359 10.045560 1.562417 12 C 3.563384 2.426982 3.608747 10.397224 1.547147 13 C 4.669052 3.428184 4.405828 11.816212 1.535060 14 C 3.024790 5.381842 7.023782 10.095926 2.552082 15 C 1.297555 4.886781 6.489647 8.870036 2.556954 16 C 5.518744 4.310432 4.675754 12.915272 2.578405 17 C 5.498349 3.720738 4.735549 12.214076 2.547520 18 C 1.376898 5.975911 7.738761 6.866181 4.436940 19 C 6.849910 5.235669 5.228222 14.214385 3.868260 20 C 6.833826 4.748457 5.279665 13.569549 3.843523 21 C 6.037195 2.198827 1.322792 12.228854 3.601934 22 C 2.314201 6.469313 7.936550 7.777843 4.815228 23 C 7.395295 5.394495 5.489167 14.490001 4.333708 24 C 2.452437 6.680742 8.575491 5.396151 5.542286 25 C 6.382889 1.324002 1.353016 11.677867 4.126076 26 C 3.742252 7.863637 9.648007 4.833224 6.833445 27 C 2.826975 6.471608 8.546551 4.835885 5.595177 28 C 4.876280 8.714784 10.565491 3.510770 7.929392 29 C 4.212094 7.477453 9.566335 3.513262 6.886439 30 C 5.070274 8.547273 10.533239 2.592311 7.958386 31 C 6.465507 9.675114 11.665329 1.162981 9.275057 32 H 3.328932 4.971146 6.098467 10.937708 2.144467 33 H 2.938039 2.728762 4.164270 9.415320 2.158745 34 H 4.041611 3.302527 3.920524 11.078100 2.193747 35 H 2.791943 5.283265 7.165778 9.308207 2.826726 36 H 4.061827 5.508580 6.980825 11.058182 2.766535 37 H 3.260297 6.386794 7.984142 10.144002 3.501834 38 H 3.774982 1.925953 4.058724 9.687442 1.934130 39 H 5.269810 3.571326 4.975148 11.512408 2.705359 40 H 7.581439 6.068696 5.778697 15.052818 4.731483 41 H 7.577023 5.328203 5.871621 13.982725 4.713250 42 H 6.389084 3.228093 2.150899 12.839145 4.010026 43 H 3.357817 7.328763 8.678639 7.750392 5.835052 44 H 7.087614 2.103157 2.149015 11.834616 4.960987 45 H 4.105939 8.283268 9.911559 5.634559 7.129689 46 H 2.443909 5.723285 7.881187 5.656883 4.807868 47 H 5.843633 9.667216 11.442157 3.490778 8.910941 48 H 4.841600 7.608301 9.757055 3.495431 7.210154 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076756 0.000000 15 C 1.505368 2.902733 3.872678 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836070 4.488339 17 C 3.566566 3.643390 1.396974 3.626598 4.917214 18 C 3.674545 4.435583 5.908062 4.278247 2.220476 19 C 4.441059 4.406572 2.451568 4.854423 5.825692 20 C 4.741195 4.809447 2.442182 4.683568 6.169303 21 C 4.905388 2.535113 3.622757 6.123521 5.431496 22 C 3.914640 4.577173 6.193038 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188207 6.527988 24 C 4.938430 5.550319 7.042410 5.329566 3.583102 25 C 5.643705 3.476757 4.235519 6.570785 6.145164 26 C 6.169788 6.694210 8.339657 6.602524 4.730932 27 C 5.215051 5.789264 7.050689 5.375182 4.117688 28 C 7.360033 7.817294 9.441140 7.677035 5.977576 29 C 6.577042 7.055024 8.319610 6.646167 5.503326 30 C 7.541239 7.980794 9.438543 7.701973 6.306682 31 C 8.915675 9.301344 10.737030 9.008121 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796482 1.093103 3.465817 4.141391 2.572117 34 H 2.764698 1.090007 2.830959 4.236134 3.116185 35 H 2.164129 4.177054 3.549559 1.090838 2.741127 36 H 2.172378 4.241195 2.704825 1.093033 3.441905 37 H 2.164955 4.702918 4.016813 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629620 4.942295 40 H 5.153077 5.090502 3.427544 5.634000 6.465878 41 H 5.624070 5.718022 3.427586 5.387096 7.027505 42 H 5.095845 2.875903 3.927154 6.401568 5.615639 43 H 4.949361 5.456336 7.194787 5.796490 3.499361 44 H 6.491720 4.459672 5.035298 7.286222 6.982974 45 H 6.358109 6.878740 8.610589 6.908372 4.862724 46 H 4.558424 5.182080 6.200679 4.615565 3.706007 47 H 8.301080 8.724003 10.427181 8.651745 6.875908 48 H 7.039290 7.481968 8.566457 6.976550 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640050 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755295 4.310233 6.809743 4.518647 4.996305 22 C 6.656191 7.297199 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912749 7.799711 1.470285 9.264694 9.168528 25 C 4.894761 4.354078 7.237840 5.569230 5.086689 26 C 9.127484 9.159554 2.511587 10.493201 10.524666 27 C 8.107851 7.575967 2.480669 9.411100 8.948718 28 C 10.321212 10.152113 3.780704 11.679789 11.530569 29 C 9.427914 8.743515 3.760706 10.714183 10.106063 30 C 10.462551 9.972273 4.273898 11.786857 11.347208 31 C 11.807371 11.189346 5.703207 13.117341 12.554714 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607637 5.471462 5.750349 34 H 2.893011 4.128591 4.767412 4.172083 5.124039 35 H 4.569128 3.844849 4.088382 5.589683 4.998909 36 H 3.378508 2.996097 5.344815 4.159307 3.841987 37 H 4.550117 4.626081 4.298225 5.510574 5.572317 38 H 4.027174 2.917035 4.923149 5.084977 4.237064 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410834 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681461 4.797793 7.083135 4.371921 5.362621 43 H 7.574299 8.336879 2.219292 8.914746 9.587477 44 H 5.783235 4.907166 7.943555 6.353993 5.546875 45 H 9.253758 9.553598 2.745244 10.621337 10.892347 46 H 7.341393 6.612893 2.665625 8.600288 7.974762 47 H 11.254617 11.183738 4.657330 12.621729 12.560746 48 H 9.765419 8.823586 4.628496 10.997367 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870188 0.000000 23 C 5.065786 8.848586 0.000000 24 C 7.792426 2.540159 9.803149 0.000000 25 C 2.088318 7.661289 5.630096 7.918520 0.000000 26 C 8.851357 3.032192 11.106275 1.402987 9.050887 27 C 7.930054 3.775239 9.758722 1.402679 7.698209 28 C 9.879627 4.415258 12.209357 2.425239 9.864243 29 C 9.060499 4.958138 10.992456 2.425382 8.634650 30 C 9.979865 5.222073 12.164122 2.803842 9.679783 31 C 11.201474 6.627848 13.434238 4.233171 10.749969 32 H 4.947337 4.214903 4.833761 5.688161 6.037780 33 H 3.205684 3.820979 6.133927 4.623959 3.869280 34 H 2.649135 4.593437 5.115242 6.025254 4.136433 35 H 6.397503 4.862026 5.743183 4.889230 6.516803 36 H 6.149969 5.780854 4.329914 6.392620 6.577048 37 H 7.006406 4.633978 5.940669 5.357959 7.590264 38 H 3.680801 5.665399 5.137792 5.606092 3.147280 39 H 4.697107 7.280224 3.374801 7.422253 4.300541 40 H 5.026406 8.506834 2.162106 9.978842 6.313539 41 H 5.784535 9.435143 2.144341 9.843351 5.558595 42 H 1.081201 6.936443 5.155707 8.182298 3.147902 43 H 7.607416 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481635 6.222735 8.482669 1.081334 45 H 9.022623 2.737010 11.352027 2.164309 9.449666 46 H 7.309939 4.035904 8.850441 2.145746 6.970398 47 H 10.742374 5.077365 13.201398 3.408886 10.787336 48 H 9.372459 5.899547 11.143881 3.409092 8.716669 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076997 7.516409 8.392071 33 H 5.716601 4.913628 6.811555 6.150882 7.004286 34 H 7.061200 6.471576 8.276080 7.777653 8.598561 35 H 6.222058 4.681335 7.161940 5.866672 7.015303 36 H 7.683690 6.360636 8.741680 7.599566 8.710871 37 H 6.510961 5.556117 7.609423 6.806628 7.744258 38 H 6.936636 5.244635 7.785584 6.317958 7.521576 39 H 8.811553 7.019146 9.696233 8.094240 9.382620 40 H 11.148398 10.234062 12.384017 11.564572 12.581115 41 H 11.224398 9.493886 12.157800 10.573603 11.867262 42 H 9.172630 8.482674 10.281985 9.669620 10.513916 43 H 2.926501 4.321258 4.262382 5.322707 5.304156 44 H 9.613578 8.111329 10.314250 8.924543 10.002743 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320129 3.263546 0.000000 34 H 9.958562 2.611846 1.780343 0.000000 35 H 8.257372 3.059554 4.242080 4.737528 0.000000 36 H 9.989871 2.501011 4.711164 4.534436 1.776647 37 H 9.054070 2.479002 4.849969 4.878902 1.774639 38 H 8.686683 4.034336 2.585393 3.458180 3.474123 39 H 10.530982 4.299392 4.528267 4.585512 3.528667 40 H 13.938365 4.494636 6.149186 4.652192 6.463434 41 H 13.012012 5.787589 6.604602 6.125177 5.557269 42 H 11.782160 4.908991 3.592252 2.550534 6.832423 43 H 6.639450 5.148673 4.663677 5.376069 5.918425 44 H 10.974741 6.969643 4.762682 5.188529 7.113232 45 H 4.582565 6.843816 5.922716 7.083086 6.687648 46 H 4.600573 5.566148 4.424461 5.963694 3.823708 47 H 2.673619 8.956553 7.701453 9.117118 8.181569 48 H 2.675608 8.044565 6.640943 8.301158 6.083946 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136412 4.685593 2.431614 0.000000 40 H 4.968747 6.161689 6.061822 4.950633 0.000000 41 H 4.505107 6.273838 4.788153 2.502344 4.298725 42 H 6.416395 7.182857 4.510511 5.360228 4.660068 43 H 6.816809 5.595014 6.660500 8.341610 9.345366 44 H 7.260887 8.336729 3.672705 4.689566 7.132971 45 H 7.995278 6.722477 7.465083 9.317530 11.187416 46 H 5.528225 4.943680 4.332783 5.999794 9.475937 47 H 9.728077 8.523251 8.816515 10.754363 13.287974 48 H 7.844808 7.220423 6.403076 8.068149 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240052 0.000000 43 H 10.480483 7.601254 0.000000 44 H 5.831094 4.164493 9.289953 0.000000 45 H 11.663238 9.220843 2.266869 10.095202 0.000000 46 H 8.473805 7.927290 4.788890 7.359000 4.295808 47 H 13.209495 11.097322 4.713984 11.244212 2.455381 48 H 10.516993 10.071866 6.344091 8.886200 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710436527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3405 3189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2561 2102. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000489 -0.000002163 -0.000001070 2 9 0.000000197 -0.000001130 -0.000000155 3 9 -0.000000073 0.000000418 -0.000000067 4 8 -0.000000054 0.000000533 0.000000281 5 7 -0.000000052 -0.000000014 0.000001436 6 7 0.000000070 -0.000000503 -0.000000674 7 7 -0.000000512 -0.000000311 0.000001046 8 7 -0.000000710 -0.000001223 0.000002087 9 7 -0.000000225 0.000001242 -0.000000003 10 6 -0.000000114 -0.000000039 0.000000015 11 6 0.000000103 -0.000000291 -0.000000821 12 6 0.000000044 -0.000000589 0.000000563 13 6 0.000000025 0.000000124 -0.000000058 14 6 -0.000000014 0.000000537 -0.000001162 15 6 0.000000002 0.000000333 -0.000000576 16 6 0.000000087 -0.000000423 -0.000000315 17 6 -0.000000081 0.000000785 0.000000203 18 6 0.000000255 -0.000000743 -0.000000713 19 6 -0.000000028 -0.000000368 -0.000000245 20 6 -0.000000120 0.000000894 0.000000124 21 6 -0.000000004 -0.000000693 0.000001867 22 6 0.000000061 -0.000000520 -0.000000650 23 6 0.000000024 0.000000299 0.000000138 24 6 0.000000051 -0.000000170 -0.000000576 25 6 0.000000665 0.000000494 0.000002796 26 6 0.000000143 -0.000000382 -0.000000599 27 6 -0.000000071 0.000000578 -0.000000338 28 6 0.000000042 -0.000000086 -0.000000562 29 6 -0.000000127 0.000000994 -0.000000135 30 6 -0.000000054 0.000000593 -0.000000222 31 6 -0.000000053 0.000001027 -0.000000183 32 1 0.000000206 -0.000000675 -0.000000951 33 1 0.000000007 -0.000000614 0.000000585 34 1 0.000000090 -0.000001061 0.000000430 35 1 -0.000000023 0.000000894 -0.000001065 36 1 0.000000033 0.000000660 -0.000001237 37 1 0.000000116 0.000000300 -0.000001800 38 1 -0.000000202 0.000000778 0.000000785 39 1 -0.000000200 0.000001196 0.000000257 40 1 0.000000160 -0.000000802 -0.000000273 41 1 -0.000000203 0.000001417 0.000000220 42 1 0.000000088 -0.000001327 0.000001505 43 1 0.000000264 -0.000001521 -0.000000883 44 1 -0.000000337 0.000000480 0.000002613 45 1 0.000000224 -0.000000961 -0.000000829 46 1 -0.000000086 0.000000881 -0.000000222 47 1 0.000000112 -0.000000361 -0.000000568 48 1 -0.000000216 0.000001511 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002796 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000098 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 6.18D-11 DEPred=-2.64D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.78575345D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414386D-03 Quartic linear search produced a step of -0.86692. Iteration 1 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.361387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730739 2.573133 2 9 0 -3.567921 -1.090234 1.752927 3 9 0 -7.014342 -1.105426 -1.411772 4 8 0 -0.869916 0.259135 -1.274017 5 7 0 -2.106317 2.040717 0.703499 6 7 0 1.543505 -1.027863 0.242232 7 7 0 -1.797470 2.734084 -0.414063 8 7 0 -3.462464 3.760839 0.708613 9 7 0 8.630867 0.988169 -1.660710 10 6 0 -1.555183 -0.221009 -0.146500 11 6 0 -0.890256 -1.574972 0.260688 12 6 0 -1.417054 0.802585 1.005386 13 6 0 -3.035682 -0.462135 -0.472677 14 6 0 -0.804273 -2.529792 -0.933123 15 6 0 0.472518 -1.397051 0.874955 16 6 0 -3.968321 -0.881652 0.476785 17 6 0 -3.517369 -0.273622 -1.770358 18 6 0 2.644715 -0.978635 1.067315 19 6 0 -5.305811 -1.104434 0.193768 20 6 0 -4.851169 -0.484624 -2.106003 21 6 0 -3.101113 2.664926 1.355280 22 6 0 2.396624 -1.327555 2.372466 23 6 0 -5.725530 -0.896826 -1.112156 24 6 0 3.938131 -0.566815 0.502321 25 6 0 -2.640866 3.753588 -0.366364 26 6 0 5.121910 -0.608951 1.254162 27 6 0 3.997765 -0.117139 -0.824985 28 6 0 6.328518 -0.209910 0.703459 29 6 0 5.199932 0.283589 -1.386370 30 6 0 6.375441 0.240825 -0.624077 31 6 0 7.618774 0.652806 -1.196248 32 1 0 -1.537146 -2.017062 1.025084 33 1 0 -0.355843 1.022715 1.147684 34 1 0 -1.831618 0.413281 1.935277 35 1 0 -0.144038 -2.116997 -1.697072 36 1 0 -1.793255 -2.690958 -1.369769 37 1 0 -0.407314 -3.496440 -0.612099 38 1 0 -1.048429 1.217808 -1.335560 39 1 0 -2.809539 0.040329 -2.529201 40 1 0 -5.992641 -1.428042 0.966585 41 1 0 -5.212708 -0.335068 -3.117059 42 1 0 -3.517969 2.295130 2.281820 43 1 0 3.079464 -1.364569 3.209115 44 1 0 -2.653886 4.514886 -1.134178 45 1 0 5.107751 -0.963734 2.279590 46 1 0 3.082855 -0.086568 -1.406105 47 1 0 7.238766 -0.247374 1.292428 48 1 0 5.236097 0.631599 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083337 3.611155 6.201716 2.934841 0.000000 6 N 2.562673 5.330362 8.716563 3.127295 4.790632 7 N 5.942560 4.738750 6.553854 2.779434 1.350959 8 N 7.164021 4.963328 6.386893 4.786864 2.190430 9 N 9.355745 12.836787 15.786630 9.536556 11.044658 10 C 3.867711 2.900774 5.673228 1.404074 2.478235 11 C 2.835579 3.103488 6.365691 2.391585 3.840324 12 C 3.680100 2.961049 6.388488 2.406320 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917426 14 C 3.915050 4.113993 6.389278 2.810450 5.026271 15 C 1.751724 4.146097 7.833724 3.027071 4.300934 16 C 5.226469 1.353649 3.590956 3.737221 3.472563 17 C 6.256460 3.617036 3.612382 2.745759 3.669769 18 C 2.539318 6.251349 9.972929 4.400743 5.641024 19 C 6.530439 2.334832 2.344533 4.867328 4.515369 20 C 7.399078 4.111548 2.355137 4.134701 4.669567 21 C 5.965345 3.804900 6.097990 4.204673 1.343158 22 C 1.713465 6.001329 10.145742 5.146329 5.865764 23 C 7.491587 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627503 11.131510 5.191809 6.585974 25 C 7.083203 5.367815 6.620437 4.021356 2.089085 26 C 4.708440 8.717429 12.435526 6.561040 7.718241 27 C 4.974111 8.051841 11.071925 4.902808 6.652249 28 C 6.082935 9.990788 13.539130 7.479830 8.729935 29 C 6.292521 9.413704 12.293026 6.070937 7.799765 30 C 6.769717 10.309817 13.480324 7.274473 8.771676 31 C 8.195135 11.699486 14.739943 8.498169 10.005635 32 H 2.771163 2.347937 6.063746 3.303351 4.110102 33 H 3.289644 3.892084 7.444152 2.590745 2.073110 34 H 3.410927 2.304031 6.353725 3.353833 2.059437 35 H 4.378516 4.967867 6.950233 2.520292 5.186508 36 H 4.785722 3.932300 5.456685 3.092696 5.175441 37 H 3.819366 4.623052 7.071721 3.841416 5.939488 38 H 5.213681 4.605827 6.402760 0.977092 2.440096 39 H 6.464820 4.493321 4.499085 2.320668 3.866060 40 H 6.931589 2.571326 2.608550 5.840306 5.215843 41 H 8.354727 5.195418 2.597564 4.754969 5.467237 42 H 5.869564 3.426794 6.118089 4.878672 2.132741 43 H 2.448618 6.810541 11.104263 6.191323 6.690770 44 H 8.018326 6.370888 7.118886 4.616657 3.130240 45 H 4.440945 8.692563 12.672464 7.060880 7.972049 46 H 4.900068 7.430993 10.148472 3.970058 5.991935 47 H 6.784564 10.849284 14.532723 8.520206 9.639128 48 H 7.115456 9.891062 12.413445 6.222551 8.100078 6 7 8 9 10 6 N 0.000000 7 N 5.073961 0.000000 8 N 6.943264 2.255401 0.000000 9 N 7.610275 10.646716 12.631313 0.000000 10 C 3.225522 2.977056 4.497116 10.368730 0.000000 11 C 2.494566 4.454917 5.940351 10.045559 1.562417 12 C 3.563405 2.426982 3.608746 10.397271 1.547147 13 C 4.669057 3.428180 4.405803 11.816225 1.535060 14 C 3.024783 5.381844 7.023768 10.095906 2.552082 15 C 1.297555 4.886787 6.489652 8.870035 2.556954 16 C 5.518751 4.310423 4.675720 12.915288 2.578405 17 C 5.498349 3.720737 4.735525 12.214081 2.547520 18 C 1.376899 5.975933 7.738793 6.866182 4.436946 19 C 6.849915 5.235660 5.228181 14.214397 3.868260 20 C 6.833825 4.748454 5.279633 13.569551 3.843523 21 C 6.037222 2.198828 1.322792 12.228944 3.601925 22 C 2.314201 6.469319 7.936566 7.777845 4.815227 23 C 7.395296 5.394488 5.489127 14.490006 4.333707 24 C 2.452437 6.680779 8.575544 5.396151 5.542297 25 C 6.382916 1.324002 1.353016 11.677964 4.126072 26 C 3.742256 7.863630 9.648014 4.833224 6.833442 27 C 2.826971 6.471713 8.546675 4.835885 5.595209 28 C 4.876282 8.714794 10.565520 3.510770 7.929394 29 C 4.212091 7.477563 9.566470 3.513263 6.886470 30 C 5.070274 8.547335 10.533326 2.592311 7.958403 31 C 6.465507 9.675184 11.665428 1.162981 9.275075 32 H 3.328931 4.971146 6.098454 10.937706 2.144467 33 H 2.938067 2.728758 4.164277 9.415372 2.158744 34 H 4.041627 3.302527 3.920524 11.078141 2.193749 35 H 2.791937 5.283269 7.165768 9.308187 2.826725 36 H 4.061822 5.508581 6.980804 11.058163 2.766535 37 H 3.260283 6.386797 7.984130 10.143965 3.501833 38 H 3.774995 1.925957 4.058721 9.687478 1.934129 39 H 5.269807 3.571331 4.975133 11.512410 2.705360 40 H 7.581446 6.068685 5.778653 15.052832 4.731482 41 H 7.577019 5.328201 5.871591 13.982722 4.713250 42 H 6.389110 3.228093 2.150899 12.839234 4.010015 43 H 3.357817 7.328769 8.678660 7.750397 5.835052 44 H 7.087641 2.103157 2.149015 11.834721 4.960983 45 H 4.105946 8.283218 9.911516 5.634558 7.129673 46 H 2.443901 5.723443 7.881357 5.656883 4.807918 47 H 5.843636 9.667201 11.442157 3.490779 8.910934 48 H 4.841595 7.608453 9.757234 3.495431 7.210196 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395453 3.836066 4.488344 17 C 3.566564 3.643391 1.396974 3.626590 4.917212 18 C 3.674546 4.435600 5.908067 4.278243 2.220476 19 C 4.441060 4.406572 2.451568 4.854418 5.825696 20 C 4.741194 4.809448 2.442182 4.683559 6.169301 21 C 4.905380 2.535113 3.622737 6.123508 5.431501 22 C 3.914639 4.577176 6.193040 4.755842 2.439171 23 C 5.071929 5.092637 2.798781 5.188198 6.527989 24 C 4.938430 5.550346 7.042418 5.329557 3.583102 25 C 5.643702 3.476756 4.235505 6.570780 6.145170 26 C 6.169792 6.694205 8.339654 6.602537 4.730935 27 C 5.215046 5.789336 7.050710 5.375143 4.117686 28 C 7.360036 7.817300 9.441141 7.677041 5.977578 29 C 6.577038 7.055094 8.319632 6.646129 5.503324 30 C 7.541239 7.980834 9.438555 7.701956 6.306682 31 C 8.915674 9.301388 10.737042 9.008102 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141395 2.572126 34 H 2.764699 1.090007 2.830965 4.236134 3.116188 35 H 2.164129 4.177057 3.549551 1.090838 2.741129 36 H 2.172377 4.241194 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746617 39 H 3.751843 3.874707 2.129061 3.629611 4.942291 40 H 5.153078 5.090501 3.427544 5.633995 6.465883 41 H 5.624067 5.718024 3.427586 5.387086 7.027502 42 H 5.095836 2.875903 3.927132 6.401552 5.615644 43 H 4.949360 5.456340 7.194789 5.796490 3.499360 44 H 6.491718 4.459671 5.035284 7.286218 6.982980 45 H 6.358118 6.878703 8.610579 6.908407 4.862730 46 H 4.558416 5.182187 6.200712 4.615498 3.706003 47 H 8.301085 8.723992 10.427176 8.651763 6.875911 48 H 7.039283 7.482062 8.566487 6.976494 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820609 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755265 4.310215 6.809772 4.518615 4.996283 22 C 6.656197 7.297197 1.373577 8.007747 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799713 1.470285 9.264702 9.168528 25 C 4.894741 4.354064 7.237868 5.569206 5.086671 26 C 9.127485 9.159548 2.511588 10.493203 10.524660 27 C 8.107874 7.575979 2.480669 9.411118 8.948725 28 C 10.321216 10.152109 3.780705 11.679793 11.530565 29 C 9.427937 8.743527 3.760706 10.714200 10.106070 30 C 10.462566 9.972277 4.273898 11.786868 11.347209 31 C 11.807387 11.189350 5.703208 13.117353 12.554715 32 H 2.738685 3.843873 4.309069 3.965704 4.809867 33 H 4.138444 4.493407 3.607660 5.471462 5.750348 34 H 2.893017 4.128598 4.767426 4.172089 5.124047 35 H 4.569121 3.844835 4.088380 5.589674 4.998894 36 H 3.378500 2.996089 5.344812 4.159297 3.841977 37 H 4.550116 4.626074 4.298216 5.510571 5.572309 38 H 4.027170 2.917032 4.923157 5.084973 4.237061 39 H 3.350937 1.084173 6.612269 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842262 2.166000 8.925372 3.400319 1.084118 42 H 3.681428 4.797774 7.083166 4.371884 5.362597 43 H 7.574306 8.336877 2.219293 8.914753 9.587477 44 H 5.783214 4.907152 7.943583 6.353967 5.546854 45 H 9.253752 9.553587 2.745246 10.621333 10.892339 46 H 7.341425 6.612914 2.665625 8.600312 7.974776 47 H 11.254616 11.183729 4.657330 12.621728 12.560739 48 H 9.765449 8.823604 4.628496 10.997389 10.153489 21 22 23 24 25 21 C 0.000000 22 C 6.870203 0.000000 23 C 5.065756 8.848588 0.000000 24 C 7.792474 2.540160 9.803153 0.000000 25 C 2.088318 7.661300 5.630072 7.918567 0.000000 26 C 8.851362 3.032190 11.106273 1.402987 9.050886 27 C 7.930164 3.775242 9.758732 1.402679 7.698329 28 C 9.879650 4.415258 12.209356 2.425239 9.864263 29 C 9.060616 4.958141 10.992466 2.425383 8.634780 30 C 9.979940 5.222076 12.164127 2.803843 9.679861 31 C 11.201558 6.627851 13.434244 4.233172 10.750059 32 H 4.947325 4.214903 4.833765 5.688160 6.037774 33 H 3.205691 3.820987 6.133927 4.623994 3.869281 34 H 2.649135 4.593439 5.115250 6.025276 4.136433 35 H 6.397494 4.862029 5.743170 4.889223 6.516801 36 H 6.149949 5.780855 4.329903 6.392613 6.577038 37 H 7.006395 4.633979 5.940663 5.357941 7.590260 38 H 3.680799 5.665396 5.137788 5.606110 3.147281 39 H 4.697097 7.280219 3.374801 7.422251 4.300535 40 H 5.026371 8.506843 2.162106 9.978852 6.313512 41 H 5.784515 9.435140 2.144341 9.843347 5.558579 42 H 1.081201 6.936460 5.155675 8.182346 3.147902 43 H 7.607435 1.080565 9.819373 2.949653 8.467688 44 H 3.133651 8.481646 6.222710 8.482718 1.081334 45 H 9.022581 2.737006 11.352022 2.164310 9.449617 46 H 7.310091 4.035909 8.850457 2.145745 6.970570 47 H 10.742372 5.077363 13.201394 3.408886 10.787327 48 H 9.372613 5.899551 11.143895 3.409092 8.716846 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137402 8.076998 7.516404 8.392069 33 H 5.716595 4.913715 6.811562 6.150966 7.004333 34 H 7.061192 6.471638 8.276083 7.777715 8.598596 35 H 6.222074 4.681293 7.161949 5.866632 7.015288 36 H 7.683703 6.360601 8.741686 7.599531 8.710856 37 H 6.510979 5.556052 7.609428 6.806565 7.744228 38 H 6.936627 5.244696 7.785584 6.318019 7.521606 39 H 8.811543 7.019155 9.696225 8.094249 9.382620 40 H 11.148402 10.234080 12.384023 11.564591 12.581128 41 H 11.224390 9.493888 12.157793 10.573604 11.867259 42 H 9.172638 8.482779 10.282011 9.669732 10.513990 43 H 2.926497 4.321264 4.262382 5.322714 5.304160 44 H 9.613578 8.111455 10.314271 8.924681 10.002827 45 H 1.085160 3.403995 2.131363 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320179 3.263549 0.000000 34 H 9.958601 2.611844 1.780343 0.000000 35 H 8.257354 3.059554 4.242086 4.737530 0.000000 36 H 9.989853 2.501010 4.711167 4.534435 1.776647 37 H 9.054036 2.479002 4.849975 4.878902 1.774639 38 H 8.686716 4.034336 2.585388 3.458181 3.474124 39 H 10.530983 4.299393 4.528265 4.585519 3.528653 40 H 13.938379 4.494641 6.149187 4.652198 6.463426 41 H 13.012008 5.787591 6.604600 6.125185 5.557252 42 H 11.782243 4.908975 3.592262 2.550535 6.832412 43 H 6.639455 5.148672 4.663685 5.376071 5.918428 44 H 10.974837 6.969638 4.762683 5.188529 7.113231 45 H 4.582564 6.843825 5.922673 7.083048 6.687686 46 H 4.600573 5.566139 4.424590 5.963785 3.823630 47 H 2.673619 8.956557 7.701440 9.117104 8.181589 48 H 2.675608 8.044557 6.641051 8.301241 6.083885 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136406 4.685585 2.431614 0.000000 40 H 4.968737 6.161687 6.061817 4.950633 0.000000 41 H 4.505097 6.273828 4.788151 2.502344 4.298725 42 H 6.416371 7.182843 4.510509 5.360217 4.660027 43 H 6.816809 5.595013 6.660498 8.341604 9.345376 44 H 7.260880 8.336726 3.672706 4.689560 7.132944 45 H 7.995312 6.722530 7.465051 9.317515 11.187416 46 H 5.528167 4.943577 4.332884 5.999813 9.475962 47 H 9.728094 8.523274 8.816500 10.754351 13.287976 48 H 7.844756 7.220334 6.403162 8.068165 11.905901 41 42 43 44 45 41 H 0.000000 42 H 6.240030 0.000000 43 H 10.480481 7.601276 0.000000 44 H 5.831075 4.164493 9.289966 0.000000 45 H 11.663230 9.220805 2.266856 10.095152 0.000000 46 H 8.473813 7.927431 4.788899 7.359179 4.295808 47 H 13.209485 11.097323 4.713980 11.244203 2.455379 48 H 10.516997 10.072011 6.344100 8.886392 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740831 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704080757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2438 768. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000394 -0.000001701 -0.000000941 2 9 0.000000228 -0.000001110 -0.000000225 3 9 -0.000000061 0.000000425 -0.000000052 4 8 -0.000000222 0.000000640 0.000000240 5 7 -0.000000397 -0.000000327 0.000001180 6 7 0.000000003 -0.000000315 -0.000000610 7 7 -0.000000158 -0.000000072 0.000001379 8 7 -0.000000325 -0.000000863 0.000002340 9 7 -0.000000210 0.000001250 -0.000000002 10 6 0.000000006 0.000000001 -0.000000072 11 6 0.000000082 -0.000000122 -0.000000746 12 6 0.000000108 -0.000000528 0.000000529 13 6 -0.000000042 0.000000076 0.000000163 14 6 0.000000048 0.000000471 -0.000001173 15 6 0.000000135 -0.000000250 -0.000000812 16 6 0.000000171 -0.000000429 -0.000000305 17 6 -0.000000123 0.000000769 0.000000157 18 6 0.000000184 -0.000000526 -0.000000649 19 6 -0.000000025 -0.000000354 -0.000000243 20 6 -0.000000059 0.000000899 0.000000129 21 6 0.000000107 -0.000000648 0.000001909 22 6 0.000000119 -0.000000863 -0.000000725 23 6 -0.000000042 0.000000286 0.000000071 24 6 0.000000075 -0.000000103 -0.000000545 25 6 0.000000141 0.000000109 0.000002429 26 6 0.000000158 -0.000000510 -0.000000681 27 6 -0.000000067 0.000000711 -0.000000231 28 6 0.000000054 -0.000000031 -0.000000633 29 6 -0.000000030 0.000000982 -0.000000139 30 6 -0.000000049 0.000000587 -0.000000215 31 6 -0.000000129 0.000001018 -0.000000158 32 1 0.000000107 -0.000000647 -0.000000919 33 1 0.000000037 -0.000000638 0.000000668 34 1 0.000000052 -0.000001112 0.000000397 35 1 -0.000000024 0.000000888 -0.000001047 36 1 0.000000020 0.000000639 -0.000001259 37 1 0.000000126 0.000000295 -0.000001798 38 1 -0.000000094 0.000000717 0.000000760 39 1 -0.000000204 0.000001217 0.000000281 40 1 0.000000146 -0.000000800 -0.000000289 41 1 -0.000000207 0.000001414 0.000000245 42 1 0.000000038 -0.000001403 0.000001468 43 1 0.000000279 -0.000001526 -0.000000883 44 1 -0.000000304 0.000000476 0.000002626 45 1 0.000000200 -0.000001008 -0.000000828 46 1 -0.000000126 0.000000865 -0.000000227 47 1 0.000000082 -0.000000361 -0.000000606 48 1 -0.000000199 0.000001514 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 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= 2.91D-11 DEPred=-2.36D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.88063298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 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0.00482 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13120 D112 -0.00658 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.206163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730751 2.573135 2 9 0 -3.567914 -1.090232 1.752932 3 9 0 -7.014348 -1.105429 -1.411753 4 8 0 -0.869917 0.259115 -1.274028 5 7 0 -2.106306 2.040717 0.703477 6 7 0 1.543502 -1.027873 0.242234 7 7 0 -1.797458 2.734072 -0.414093 8 7 0 -3.462430 3.760858 0.708588 9 7 0 8.630855 0.988208 -1.660695 10 6 0 -1.555183 -0.221017 -0.146505 11 6 0 -0.890259 -1.574980 0.260691 12 6 0 -1.417050 0.802584 1.005373 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804279 -2.529807 -0.933113 15 6 0 0.472515 -1.397059 0.874958 16 6 0 -3.968319 -0.881654 0.476791 17 6 0 -3.517375 -0.273634 -1.770356 18 6 0 2.644712 -0.978640 1.067318 19 6 0 -5.305811 -1.104435 0.193779 20 6 0 -4.851176 -0.484634 -2.105995 21 6 0 -3.101087 2.664946 1.355262 22 6 0 2.396620 -1.327555 2.372470 23 6 0 -5.725535 -0.896831 -1.112143 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640838 3.753589 -0.366394 26 6 0 5.121915 -0.609006 1.254147 27 6 0 3.997748 -0.117076 -0.824961 28 6 0 6.328520 -0.209955 0.703447 29 6 0 5.199913 0.283662 -1.386342 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618763 0.652837 -1.196236 32 1 0 -1.537151 -2.017063 1.025090 33 1 0 -0.355838 1.022710 1.147671 34 1 0 -1.831618 0.413290 1.935265 35 1 0 -0.144044 -2.117018 -1.697065 36 1 0 -1.793262 -2.690974 -1.369758 37 1 0 -0.407322 -3.496455 -0.612084 38 1 0 -1.048424 1.217790 -1.335576 39 1 0 -2.809547 0.040314 -2.529203 40 1 0 -5.992638 -1.428038 0.966601 41 1 0 -5.212719 -0.335081 -3.117051 42 1 0 -3.517942 2.295161 2.281807 43 1 0 3.079459 -1.364557 3.209121 44 1 0 -2.653854 4.514881 -1.134214 45 1 0 5.107765 -0.963845 2.279555 46 1 0 3.082831 -0.086465 -1.406067 47 1 0 7.238777 -0.247462 1.292400 48 1 0 5.236069 0.631721 -2.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622016 4.273454 6.295631 0.000000 5 N 5.083349 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330353 8.716563 3.127296 4.790625 7 N 5.942571 4.738757 6.553856 2.779429 1.350959 8 N 7.164030 4.963351 6.386917 4.786866 2.190429 9 N 9.355744 12.836772 15.786629 9.536548 11.044623 10 C 3.867717 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391586 3.840325 12 C 3.680111 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113987 6.389280 2.810449 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300934 16 C 5.226466 1.353649 3.590956 3.737220 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251339 9.972928 4.400745 5.641016 19 C 6.530436 2.334833 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965355 3.804922 6.098009 4.204676 1.343158 22 C 1.713465 6.001318 10.145739 5.146333 5.865760 23 C 7.491586 3.591850 1.339521 4.993941 5.002448 24 C 3.981113 7.627492 11.131509 5.191808 6.585958 25 C 7.083212 5.367831 6.620455 4.021356 2.089085 26 C 4.708441 8.717425 12.435527 6.561049 7.718255 27 C 4.974110 8.051820 11.071920 4.902789 6.652193 28 C 6.082935 9.990782 13.539131 7.479835 8.729939 29 C 6.292520 9.413683 12.293022 6.070919 7.799707 30 C 6.769716 10.309803 13.480323 7.274467 8.771648 31 C 8.195134 11.699471 14.739941 8.498162 10.005603 32 H 2.771163 2.347928 6.063742 3.303352 4.110104 33 H 3.289654 3.892082 7.444151 2.590749 2.073110 34 H 3.410941 2.304029 6.353718 3.353833 2.059436 35 H 4.378513 4.967862 6.950237 2.520291 5.186506 36 H 4.785719 3.932297 5.456689 3.092694 5.175442 37 H 3.819358 4.623045 7.071723 3.841415 5.939488 38 H 5.213689 4.605831 6.402765 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320669 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869574 3.426820 6.118109 4.878676 2.132741 43 H 2.448619 6.810529 11.104258 6.191325 6.690763 44 H 8.018335 6.370903 7.118905 4.616656 3.130239 45 H 4.440945 8.692567 12.672467 7.060897 7.972091 46 H 4.900066 7.430964 10.148465 3.970022 5.991846 47 H 6.784565 10.849283 14.532726 8.520217 9.639148 48 H 7.115454 9.891036 12.413439 6.222524 8.099996 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255402 0.000000 9 N 7.610275 10.646678 12.631256 0.000000 10 C 3.225520 2.977054 4.497122 10.368720 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397247 1.547147 13 C 4.669055 3.428180 4.405818 11.816218 1.535060 14 C 3.024785 5.381840 7.023775 10.095918 2.552081 15 C 1.297555 4.886785 6.489652 8.870036 2.556955 16 C 5.518747 4.310428 4.675743 12.915278 2.578404 17 C 5.498351 3.720733 4.735536 12.214080 2.547520 18 C 1.376899 5.975924 7.738779 6.866181 4.436944 19 C 6.849912 5.235664 5.228207 14.214390 3.868260 20 C 6.833827 4.748452 5.279649 13.569551 3.843523 21 C 6.037213 2.198828 1.322792 12.228896 3.601931 22 C 2.314201 6.469315 7.936556 7.777844 4.815227 23 C 7.395296 5.394490 5.489150 14.490004 4.333707 24 C 2.452437 6.680763 8.575519 5.396151 5.542292 25 C 6.382907 1.324001 1.353016 11.677911 4.126074 26 C 3.742253 7.863645 9.648022 4.833224 6.833447 27 C 2.826974 6.471651 8.546601 4.835885 5.595189 28 C 4.876281 8.714798 10.565514 3.510769 7.929396 29 C 4.212093 7.477498 9.566390 3.513263 6.886452 30 C 5.070274 8.547304 10.533281 2.592311 7.958394 31 C 6.465507 9.675149 11.665376 1.162981 9.275065 32 H 3.328931 4.971146 6.098462 10.937707 2.144468 33 H 2.938060 2.728760 4.164272 9.415347 2.158745 34 H 4.041625 3.302527 3.920523 11.078122 2.193748 35 H 2.791940 5.283263 7.165772 9.308200 2.826724 36 H 4.061824 5.508578 6.980815 11.058175 2.766535 37 H 3.260287 6.386794 7.984137 10.143984 3.501833 38 H 3.774992 1.925952 4.058722 9.687458 1.934130 39 H 5.269812 3.571322 4.975137 11.512411 2.705360 40 H 7.581441 6.068691 5.778682 15.052823 4.731482 41 H 7.577023 5.328197 5.871604 13.982725 4.713250 42 H 6.389102 3.228093 2.150899 12.839186 4.010023 43 H 3.357817 7.328762 8.678643 7.750394 5.835050 44 H 7.087631 2.103157 2.149015 11.834663 4.960985 45 H 4.105941 8.283262 9.911559 5.634558 7.129687 46 H 2.443907 5.723343 7.881250 5.656883 4.807886 47 H 5.843634 9.667223 11.442172 3.490778 8.910942 48 H 4.841599 7.608360 9.757124 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836064 4.488340 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674546 4.435594 5.908065 4.278245 2.220476 19 C 4.441057 4.406571 2.451568 4.854417 5.825692 20 C 4.741194 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431502 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071928 5.092635 2.798781 5.188200 6.527988 24 C 4.938430 5.550335 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145168 26 C 6.169789 6.694217 8.339658 6.602527 4.730933 27 C 5.215049 5.789294 7.050697 5.375168 4.117687 28 C 7.360034 7.817305 9.441142 7.677036 5.977577 29 C 6.577041 7.055053 8.319618 6.646153 5.503325 30 C 7.541239 7.980814 9.438549 7.701966 6.306682 31 C 8.915675 9.301366 10.737035 9.008113 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141394 2.572125 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177055 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777045 3.746618 39 H 3.751846 3.874704 2.129061 3.629618 4.942296 40 H 5.153074 5.090500 3.427544 5.633993 6.465877 41 H 5.624069 5.718021 3.427586 5.387091 7.027505 42 H 5.095843 2.875903 3.927146 6.401562 5.615645 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982978 45 H 6.358112 6.878737 8.610588 6.908382 4.862726 46 H 4.558421 5.182121 6.200690 4.615543 3.706005 47 H 8.301082 8.724008 10.427182 8.651749 6.875910 48 H 7.039287 7.482004 8.566468 6.976530 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755286 4.310224 6.809760 4.518637 4.996295 22 C 6.656192 7.297198 1.373577 8.007742 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894757 4.354072 7.237855 5.569225 5.086683 26 C 9.127485 9.159554 2.511587 10.493203 10.524665 27 C 8.107858 7.575972 2.480669 9.411106 8.948721 28 C 10.321214 10.152113 3.780704 11.679791 11.530569 29 C 9.427922 8.743521 3.760706 10.714189 10.106066 30 C 10.462557 9.972276 4.273898 11.786861 11.347210 31 C 11.807377 11.189349 5.703207 13.117346 12.554715 32 H 2.738679 3.843872 4.309070 3.965698 4.809864 33 H 4.138443 4.493407 3.607653 5.471461 5.750348 34 H 2.893013 4.128592 4.767423 4.172084 5.124040 35 H 4.569120 3.844841 4.088382 5.589675 4.998900 36 H 3.378499 2.996094 5.344814 4.159298 3.841981 37 H 4.550113 4.626078 4.298220 5.510569 5.572313 38 H 4.027174 2.917036 4.923154 5.084978 4.237065 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681451 4.797785 7.083153 4.371909 5.362610 43 H 7.574299 8.336877 2.219292 8.914746 9.587476 44 H 5.783230 4.907159 7.943570 6.353987 5.546867 45 H 9.253757 9.553597 2.745245 10.621337 10.892346 46 H 7.341403 6.612900 2.665625 8.600296 7.974767 47 H 11.254618 11.183737 4.657330 12.621730 12.560745 48 H 9.765429 8.823593 4.628496 10.997375 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848585 0.000000 24 C 7.792452 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630089 7.918543 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050896 27 C 7.930099 3.775240 9.758725 1.402678 7.698256 28 C 9.879647 4.415259 12.209358 2.425239 9.864260 29 C 9.060547 4.958139 10.992460 2.425382 8.634701 30 C 9.979901 5.222074 12.164125 2.803843 9.679819 31 C 11.201514 6.627849 13.434241 4.233172 10.750010 32 H 4.947334 4.214904 4.833761 5.688161 6.037779 33 H 3.205686 3.820982 6.133926 4.623980 3.869278 34 H 2.649134 4.593439 5.115243 6.025269 4.136432 35 H 6.397498 4.862031 5.743173 4.889229 6.516801 36 H 6.149961 5.780856 4.329906 6.392617 6.577044 37 H 7.006402 4.633981 5.940664 5.357949 7.590262 38 H 3.680801 5.665396 5.137793 5.606101 3.147280 39 H 4.697101 7.280223 3.374801 7.422255 4.300536 40 H 5.026395 8.506834 2.162106 9.978845 6.313533 41 H 5.784525 9.435142 2.144341 9.843351 5.558589 42 H 1.081201 6.936450 5.155694 8.182323 3.147903 43 H 7.607420 1.080565 9.819369 2.949652 8.467674 44 H 3.133651 8.481638 6.222728 8.482693 1.081334 45 H 9.022621 2.737010 11.352026 2.164310 9.449660 46 H 7.309996 4.035905 8.850446 2.145745 6.970460 47 H 10.742387 5.077365 13.201398 3.408886 10.787344 48 H 9.372518 5.899548 11.143886 3.409092 8.716735 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137406 8.076997 7.516407 8.392071 33 H 5.716609 4.913665 6.811567 6.150918 7.004311 34 H 7.061206 6.471602 8.276090 7.777680 8.598581 35 H 6.222063 4.681321 7.161943 5.866659 7.015298 36 H 7.683693 6.360625 8.741681 7.599554 8.710866 37 H 6.510963 5.556092 7.609420 6.806603 7.744243 38 H 6.936637 5.244658 7.785588 6.317981 7.521589 39 H 8.811552 7.019151 9.696233 8.094245 9.382622 40 H 11.148399 10.234067 12.384019 11.564578 12.581120 41 H 11.224397 9.493888 12.157799 10.573604 11.867262 42 H 9.172645 8.482717 10.282006 9.669666 10.513952 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613588 8.111379 10.314268 8.924597 10.002782 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320154 3.263549 0.000000 34 H 9.958583 2.611847 1.780344 0.000000 35 H 8.257366 3.059553 4.242084 4.737530 0.000000 36 H 9.989864 2.501009 4.711166 4.534435 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585391 3.458181 3.474122 39 H 10.530985 4.299394 4.528266 4.585513 3.528661 40 H 13.938370 4.494634 6.149185 4.652193 6.463425 41 H 13.012012 5.787590 6.604600 6.125178 5.557260 42 H 11.782199 4.908987 3.592255 2.550534 6.832418 43 H 6.639452 5.148674 4.663677 5.376069 5.918431 44 H 10.974784 6.969642 4.762681 5.188528 7.113230 45 H 4.582564 6.843819 5.922712 7.083083 6.687661 46 H 4.600573 5.566145 4.424510 5.963728 3.823682 47 H 2.673619 8.956554 7.701459 9.117123 8.181576 48 H 2.675608 8.044562 6.640986 8.301191 6.083925 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136412 4.685591 2.431615 0.000000 40 H 4.968736 6.161684 6.061822 4.950633 0.000000 41 H 4.505103 6.273834 4.788154 2.502343 4.298725 42 H 6.416385 7.182853 4.510511 5.360222 4.660054 43 H 6.816812 5.595019 6.660495 8.341607 9.345366 44 H 7.260884 8.336727 3.672705 4.689561 7.132965 45 H 7.995288 6.722490 7.465076 9.317528 11.187416 46 H 5.528206 4.943643 4.332818 5.999802 9.475944 47 H 9.728081 8.523253 8.816514 10.754362 13.287975 48 H 7.844791 7.220389 6.403107 8.068156 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831086 4.164493 9.289952 0.000000 45 H 11.663237 9.220843 2.266868 10.095196 0.000000 46 H 8.473809 7.927342 4.788892 7.359065 4.295808 47 H 13.209493 11.097336 4.713985 11.244222 2.455380 48 H 10.516995 10.071922 6.344093 8.886272 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705650980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000057 -0.000000864 -0.000000970 2 9 0.000000096 -0.000001123 -0.000000307 3 9 -0.000000050 0.000000406 -0.000000041 4 8 -0.000000043 0.000000520 0.000000219 5 7 -0.000000007 -0.000000896 0.000001659 6 7 -0.000000141 0.000000204 -0.000000581 7 7 0.000000099 0.000000406 0.000001731 8 7 0.000000320 -0.000000432 0.000002340 9 7 -0.000000133 0.000001299 -0.000000064 10 6 0.000000050 -0.000000050 0.000000135 11 6 0.000000178 -0.000000255 -0.000000632 12 6 0.000000139 -0.000000751 0.000000627 13 6 0.000000013 0.000000128 -0.000000137 14 6 0.000000063 0.000000422 -0.000001315 15 6 0.000000212 -0.000000807 -0.000000710 16 6 -0.000000050 -0.000000451 -0.000000014 17 6 -0.000000085 0.000000777 0.000000187 18 6 0.000000052 -0.000000341 -0.000000733 19 6 0.000000157 -0.000000370 -0.000000065 20 6 -0.000000208 0.000000886 0.000000129 21 6 -0.000000192 -0.000000819 0.000001370 22 6 0.000000319 -0.000001535 -0.000000791 23 6 -0.000000029 0.000000349 -0.000000096 24 6 0.000000103 -0.000000029 -0.000000513 25 6 -0.000000948 0.000000220 0.000002104 26 6 0.000000196 -0.000000435 -0.000000575 27 6 -0.000000052 0.000000655 -0.000000442 28 6 0.000000040 -0.000000068 -0.000000501 29 6 -0.000000040 0.000000943 -0.000000133 30 6 0.000000022 0.000000689 -0.000000400 31 6 -0.000000318 0.000000892 -0.000000020 32 1 0.000000231 -0.000000561 -0.000000949 33 1 0.000000030 -0.000000637 0.000000632 34 1 0.000000135 -0.000001117 0.000000351 35 1 -0.000000034 0.000000874 -0.000001088 36 1 0.000000045 0.000000640 -0.000001269 37 1 0.000000093 0.000000308 -0.000001792 38 1 -0.000000223 0.000000643 0.000000814 39 1 -0.000000155 0.000001217 0.000000250 40 1 0.000000120 -0.000000810 -0.000000297 41 1 -0.000000213 0.000001413 0.000000225 42 1 0.000000106 -0.000001383 0.000001466 43 1 0.000000343 -0.000001630 -0.000000877 44 1 -0.000000250 0.000000441 0.000002664 45 1 0.000000188 -0.000000983 -0.000000816 46 1 -0.000000093 0.000000868 -0.000000211 47 1 0.000000086 -0.000000349 -0.000000567 48 1 -0.000000232 0.000001495 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002664 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000082 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.68D-11 DEPred=-2.21D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.04709885D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00445 D4 3.13255 0.00000 0.00000 0.00001 0.00001 3.13256 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00482 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00658 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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=-2.709551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730732 2.573134 2 9 0 -3.567921 -1.090241 1.752925 3 9 0 -7.014343 -1.105424 -1.411773 4 8 0 -0.869916 0.259132 -1.274018 5 7 0 -2.106316 2.040714 0.703499 6 7 0 1.543504 -1.027864 0.242231 7 7 0 -1.797469 2.734082 -0.414063 8 7 0 -3.462455 3.760844 0.708621 9 7 0 8.630867 0.988166 -1.660711 10 6 0 -1.555183 -0.221012 -0.146501 11 6 0 -0.890256 -1.574975 0.260686 12 6 0 -1.417054 0.802581 1.005386 13 6 0 -3.035682 -0.462137 -0.472678 14 6 0 -0.804273 -2.529795 -0.933124 15 6 0 0.472518 -1.397052 0.874954 16 6 0 -3.968322 -0.881656 0.476784 17 6 0 -3.517370 -0.273621 -1.770359 18 6 0 2.644714 -0.978631 1.067315 19 6 0 -5.305812 -1.104436 0.193766 20 6 0 -4.851170 -0.484621 -2.106004 21 6 0 -3.101106 2.664928 1.355285 22 6 0 2.396622 -1.327549 2.372467 23 6 0 -5.725531 -0.896825 -1.112157 24 6 0 3.938130 -0.566812 0.502321 25 6 0 -2.640861 3.753589 -0.366360 26 6 0 5.121908 -0.608944 1.254164 27 6 0 3.997764 -0.117141 -0.824987 28 6 0 6.328515 -0.209904 0.703460 29 6 0 5.199932 0.283585 -1.386372 30 6 0 6.375440 0.240826 -0.624078 31 6 0 7.618773 0.652805 -1.196249 32 1 0 -1.537146 -2.017064 1.025083 33 1 0 -0.355844 1.022710 1.147686 34 1 0 -1.831621 0.413277 1.935275 35 1 0 -0.144037 -2.117000 -1.697073 36 1 0 -1.793254 -2.690960 -1.369772 37 1 0 -0.407314 -3.496443 -0.612100 38 1 0 -1.048429 1.217805 -1.335560 39 1 0 -2.809540 0.040332 -2.529201 40 1 0 -5.992642 -1.428046 0.966582 41 1 0 -5.212710 -0.335062 -3.117059 42 1 0 -3.517961 2.295133 2.281825 43 1 0 3.079461 -1.364560 3.209117 44 1 0 -2.653880 4.514888 -1.134173 45 1 0 5.107748 -0.963724 2.279592 46 1 0 3.082855 -0.086574 -1.406108 47 1 0 7.238763 -0.247364 1.292430 48 1 0 5.236097 0.631590 -2.413330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622005 4.273455 6.295631 0.000000 5 N 5.083329 3.611158 6.201716 2.934841 0.000000 6 N 2.562673 5.330361 8.716564 3.127294 4.790629 7 N 5.942553 4.738753 6.553853 2.779434 1.350959 8 N 7.164010 4.963338 6.386904 4.786867 2.190430 9 N 9.355745 12.836787 15.786629 9.536556 11.044657 10 C 3.867707 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103487 6.365692 2.391585 3.840324 12 C 3.680092 2.961050 6.388488 2.406320 1.448859 13 C 5.016750 2.372994 4.138291 2.419280 2.917427 14 C 3.915053 4.113991 6.389281 2.810450 5.026272 15 C 1.751724 4.146096 7.833725 3.027070 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472565 17 C 6.256458 3.617036 3.612382 2.745758 3.669767 18 C 2.539318 6.251348 9.972929 4.400741 5.641019 19 C 6.530438 2.334832 2.344533 4.867327 4.515370 20 C 7.399077 4.111548 2.355137 4.134700 4.669566 21 C 5.965335 3.804909 6.097998 4.204675 1.343158 22 C 1.713465 6.001327 10.145741 5.146327 5.865757 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627502 11.131510 5.191808 6.585969 25 C 7.083194 5.367821 6.620441 4.021358 2.089086 26 C 4.708441 8.717427 12.435525 6.561038 7.718235 27 C 4.974111 8.051841 11.071925 4.902808 6.652248 28 C 6.082935 9.990787 13.539129 7.479828 8.729929 29 C 6.292521 9.413704 12.293026 6.070937 7.799764 30 C 6.769717 10.309816 13.480324 7.274472 8.771673 31 C 8.195135 11.699486 14.739942 8.498169 10.005633 32 H 2.771163 2.347935 6.063748 3.303351 4.110102 33 H 3.289634 3.892084 7.444151 2.590747 2.073110 34 H 3.410921 2.304031 6.353722 3.353833 2.059436 35 H 4.378517 4.967866 6.950236 2.520294 5.186509 36 H 4.785725 3.932299 5.456689 3.092696 5.175442 37 H 3.819372 4.623049 7.071724 3.841417 5.939488 38 H 5.213676 4.605828 6.402759 0.977092 2.440096 39 H 6.464819 4.493321 4.499085 2.320667 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354726 5.195418 2.597564 4.754968 5.467235 42 H 5.869554 3.426805 6.118099 4.878674 2.132741 43 H 2.448618 6.810538 11.104262 6.191321 6.690762 44 H 8.018318 6.370894 7.118891 4.616659 3.130240 45 H 4.440945 8.692561 12.672464 7.060878 7.972041 46 H 4.900068 7.430993 10.148473 3.970058 5.991936 47 H 6.784564 10.849282 14.532722 8.520204 9.639121 48 H 7.115456 9.891063 12.413445 6.222553 8.100080 6 7 8 9 10 6 N 0.000000 7 N 5.073959 0.000000 8 N 6.943260 2.255401 0.000000 9 N 7.610275 10.646715 12.631306 0.000000 10 C 3.225521 2.977057 4.497120 10.368730 0.000000 11 C 2.494565 4.454918 5.940354 10.045558 1.562417 12 C 3.563403 2.426983 3.608746 10.397270 1.547147 13 C 4.669056 3.428181 4.405811 11.816224 1.535060 14 C 3.024783 5.381845 7.023773 10.095904 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556954 16 C 5.518751 4.310425 4.675730 12.915288 2.578405 17 C 5.498349 3.720735 4.735532 12.214081 2.547520 18 C 1.376899 5.975927 7.738785 6.866182 4.436944 19 C 6.849915 5.235661 5.228192 14.214397 3.868260 20 C 6.833825 4.748452 5.279641 13.569550 3.843523 21 C 6.037218 2.198828 1.322792 12.228939 3.601928 22 C 2.314201 6.469312 7.936555 7.777845 4.815225 23 C 7.395296 5.394487 5.489138 14.490006 4.333707 24 C 2.452438 6.680775 8.575536 5.396151 5.542295 25 C 6.382914 1.324002 1.353016 11.677960 4.126074 26 C 3.742256 7.863624 9.648002 4.833224 6.833440 27 C 2.826971 6.471712 8.546671 4.835884 5.595208 28 C 4.876282 8.714788 10.565508 3.510769 7.929392 29 C 4.212091 7.477562 9.566465 3.513262 6.886470 30 C 5.070274 8.547332 10.533318 2.592311 7.958402 31 C 6.465506 9.675182 11.665421 1.162981 9.275074 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938065 2.728761 4.164275 9.415373 2.158745 34 H 4.041627 3.302527 3.920523 11.078143 2.193748 35 H 2.791937 5.283271 7.165773 9.308185 2.826726 36 H 4.061822 5.508582 6.980811 11.058161 2.766535 37 H 3.260285 6.386798 7.984134 10.143965 3.501834 38 H 3.774993 1.925957 4.058723 9.687478 1.934129 39 H 5.269807 3.571328 4.975137 11.512409 2.705360 40 H 7.581445 6.068687 5.778665 15.052832 4.731482 41 H 7.577020 5.328199 5.871598 13.982721 4.713250 42 H 6.389106 3.228093 2.150898 12.839228 4.010019 43 H 3.357817 7.328761 8.678646 7.750397 5.835049 44 H 7.087639 2.103157 2.149015 11.834716 4.960986 45 H 4.105946 8.283210 9.911502 5.634557 7.129671 46 H 2.443901 5.723445 7.881356 5.656882 4.807919 47 H 5.843636 9.667194 11.442143 3.490778 8.910932 48 H 4.841595 7.608456 9.757234 3.495431 7.210197 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902737 3.872679 2.486453 0.000000 16 C 3.162574 3.102425 1.395453 3.836067 4.488343 17 C 3.566566 3.643390 1.396974 3.626593 4.917212 18 C 3.674545 4.435596 5.908066 4.278244 2.220476 19 C 4.441060 4.406572 2.451568 4.854419 5.825696 20 C 4.741195 4.809447 2.442182 4.683563 6.169302 21 C 4.905383 2.535113 3.622743 6.123512 5.431500 22 C 3.914639 4.577171 6.193038 4.755844 2.439171 23 C 5.071930 5.092636 2.798781 5.188201 6.527990 24 C 4.938430 5.550343 7.042417 5.329558 3.583102 25 C 5.643704 3.476757 4.235509 6.570783 6.145168 26 C 6.169792 6.694201 8.339653 6.602539 4.730935 27 C 5.215046 5.789336 7.050710 5.375142 4.117686 28 C 7.360036 7.817297 9.441140 7.677042 5.977578 29 C 6.577038 7.055095 8.319632 6.646127 5.503324 30 C 7.541239 7.980833 9.438554 7.701956 6.306682 31 C 8.915674 9.301387 10.737042 9.008101 7.717562 32 H 1.094629 2.822270 2.628059 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572123 34 H 2.764699 1.090007 2.830963 4.236134 3.116188 35 H 2.164129 4.177057 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093032 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741522 3.777046 3.746616 39 H 3.751845 3.874705 2.129061 3.629616 4.942292 40 H 5.153078 5.090501 3.427544 5.633996 6.465883 41 H 5.624070 5.718023 3.427586 5.387090 7.027503 42 H 5.095838 2.875903 3.927139 6.401557 5.615642 43 H 4.949360 5.456334 7.194787 5.796492 3.499361 44 H 6.491720 4.459672 5.035289 7.286222 6.982979 45 H 6.358118 6.878698 8.610577 6.908409 4.862730 46 H 4.558416 5.182189 6.200713 4.615497 3.706003 47 H 8.301084 8.723988 10.427174 8.651764 6.875911 48 H 7.039283 7.482064 8.566487 6.976492 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820608 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755274 4.310219 6.809765 4.518624 4.996288 22 C 6.656196 7.297196 1.373578 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799712 1.470285 9.264702 9.168528 25 C 4.894746 4.354067 7.237861 5.569211 5.086673 26 C 9.127484 9.159547 2.511588 10.493202 10.524660 27 C 8.107873 7.575978 2.480669 9.411118 8.948725 28 C 10.321215 10.152108 3.780705 11.679792 11.530564 29 C 9.427937 8.743527 3.760706 10.714200 10.106070 30 C 10.462565 9.972277 4.273898 11.786867 11.347209 31 C 11.807386 11.189349 5.703208 13.117352 12.554715 32 H 2.738685 3.843875 4.309069 3.965705 4.809869 33 H 4.138444 4.493407 3.607655 5.471462 5.750348 34 H 2.893016 4.128595 4.767424 4.172087 5.124044 35 H 4.569122 3.844840 4.088380 5.589676 4.998899 36 H 3.378500 2.996093 5.344812 4.159299 3.841981 37 H 4.550116 4.626077 4.298219 5.510571 5.572313 38 H 4.027170 2.917030 4.923154 5.084973 4.237059 39 H 3.350937 1.084173 6.612268 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842262 2.166000 8.925372 3.400319 1.084118 42 H 3.681438 4.797780 7.083158 4.371896 5.362604 43 H 7.574304 8.336876 2.219293 8.914752 9.587476 44 H 5.783219 4.907154 7.943576 6.353973 5.546857 45 H 9.253750 9.553586 2.745247 10.621332 10.892339 46 H 7.341426 6.612914 2.665625 8.600313 7.974776 47 H 11.254615 11.183728 4.657330 12.621727 12.560738 48 H 9.765449 8.823605 4.628496 10.997390 10.153489 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065764 8.848588 0.000000 24 C 7.792466 2.540160 9.803152 0.000000 25 C 2.088318 7.661291 5.630076 7.918560 0.000000 26 C 8.851352 3.032191 11.106273 1.402987 9.050877 27 C 7.930161 3.775243 9.758732 1.402679 7.698327 28 C 9.879641 4.415258 12.209356 2.425239 9.864254 29 C 9.060613 4.958142 10.992466 2.425383 8.634778 30 C 9.979934 5.222076 12.164127 2.803843 9.679856 31 C 11.201553 6.627851 13.434243 4.233172 10.750054 32 H 4.947328 4.214903 4.833767 5.688160 6.037776 33 H 3.205689 3.820979 6.133926 4.623990 3.869281 34 H 2.649134 4.593436 5.115247 6.025276 4.136433 35 H 6.397498 4.862030 5.743173 4.889223 6.516805 36 H 6.149955 5.780857 4.329906 6.392613 6.577042 37 H 7.006398 4.633984 5.940665 5.357944 7.590263 38 H 3.680800 5.665393 5.137787 5.606107 3.147282 39 H 4.697099 7.280218 3.374801 7.422250 4.300536 40 H 5.026381 8.506842 2.162106 9.978852 6.313518 41 H 5.784520 9.435140 2.144341 9.843347 5.558580 42 H 1.081200 6.936450 5.155684 8.182338 3.147902 43 H 7.607423 1.080565 9.819372 2.949654 8.467678 44 H 3.133650 8.481637 6.222714 8.482710 1.081334 45 H 9.022569 2.737006 11.352021 2.164310 9.449606 46 H 7.310091 4.035909 8.850457 2.145745 6.970571 47 H 10.742360 5.077363 13.201393 3.408886 10.787316 48 H 9.372614 5.899551 11.143896 3.409092 8.716848 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810161 6.137402 8.076998 7.516404 8.392069 33 H 5.716590 4.913716 6.811559 6.150967 7.004333 34 H 7.061191 6.471640 8.276083 7.777717 8.598597 35 H 6.222074 4.681291 7.161948 5.866630 7.015286 36 H 7.683704 6.360600 8.741686 7.599529 8.710855 37 H 6.510983 5.556053 7.609431 6.806564 7.744229 38 H 6.936624 5.244696 7.785581 6.318019 7.521605 39 H 8.811542 7.019154 9.696224 8.094249 9.382620 40 H 11.148401 10.234080 12.384022 11.564591 12.581128 41 H 11.224390 9.493888 12.157792 10.573604 11.867258 42 H 9.172627 8.482775 10.282001 9.669729 10.513983 43 H 2.926497 4.321265 4.262382 5.322715 5.304161 44 H 9.613568 8.111452 10.314261 8.924679 10.002821 45 H 1.085160 3.403995 2.131363 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320179 3.263547 0.000000 34 H 9.958602 2.611843 1.780343 0.000000 35 H 8.257352 3.059554 4.242086 4.737530 0.000000 36 H 9.989852 2.501011 4.711167 4.534434 1.776647 37 H 9.054036 2.479002 4.849974 4.878902 1.774639 38 H 8.686716 4.034335 2.585391 3.458181 3.474125 39 H 10.530982 4.299395 4.528265 4.585516 3.528658 40 H 13.938378 4.494642 6.149187 4.652196 6.463427 41 H 13.012008 5.787594 6.604600 6.125182 5.557257 42 H 11.782236 4.908979 3.592258 2.550533 6.832416 43 H 6.639455 5.148673 4.663676 5.376068 5.918429 44 H 10.974832 6.969640 4.762684 5.188529 7.113235 45 H 4.582563 6.843825 5.922666 7.083045 6.687687 46 H 4.600573 5.566139 4.424593 5.963788 3.823627 47 H 2.673619 8.956557 7.701435 9.117103 8.181589 48 H 2.675608 8.044556 6.641055 8.301245 6.083882 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812335 0.000000 39 H 3.136411 4.685589 2.431611 0.000000 40 H 4.968737 6.161687 6.061817 4.950633 0.000000 41 H 4.505102 6.273833 4.788148 2.502344 4.298725 42 H 6.416377 7.182846 4.510510 5.360220 4.660039 43 H 6.816811 5.595018 6.660494 8.341603 9.345375 44 H 7.260884 8.336729 3.672708 4.689561 7.132950 45 H 7.995314 6.722534 7.465047 9.317514 11.187415 46 H 5.528164 4.943576 4.332885 5.999814 9.475962 47 H 9.728095 8.523277 8.816497 10.754349 13.287974 48 H 7.844753 7.220332 6.403164 8.068165 11.905901 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480480 7.601263 0.000000 44 H 5.831077 4.164493 9.289956 0.000000 45 H 11.663229 9.220793 2.266855 10.095140 0.000000 46 H 8.473813 7.927431 4.788899 7.359180 4.295808 47 H 13.209484 11.097311 4.713980 11.244192 2.455379 48 H 10.516997 10.072011 6.344100 8.886393 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704592478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2422 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1624 761. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000524 -0.000002030 -0.000000952 2 9 0.000000245 -0.000001090 -0.000000305 3 9 -0.000000046 0.000000430 -0.000000041 4 8 -0.000000197 0.000000745 0.000000246 5 7 -0.000000009 -0.000000075 0.000000850 6 7 0.000000398 -0.000000421 -0.000000747 7 7 -0.000000505 -0.000000194 0.000001357 8 7 -0.000000679 -0.000000708 0.000002093 9 7 -0.000000132 0.000001288 -0.000000036 10 6 -0.000000019 0.000000081 -0.000000076 11 6 0.000000030 -0.000000156 -0.000000850 12 6 -0.000000105 -0.000000419 0.000000544 13 6 -0.000000024 0.000000080 0.000000204 14 6 0.000000031 0.000000504 -0.000001142 15 6 -0.000000080 0.000000074 -0.000000571 16 6 0.000000159 -0.000000488 -0.000000173 17 6 -0.000000163 0.000000772 0.000000075 18 6 0.000000212 -0.000000659 -0.000000563 19 6 -0.000000000 -0.000000339 -0.000000257 20 6 -0.000000087 0.000000880 0.000000143 21 6 0.000000131 -0.000000865 0.000002117 22 6 0.000000106 -0.000000611 -0.000000846 23 6 -0.000000052 0.000000293 0.000000014 24 6 -0.000000033 -0.000000181 -0.000000580 25 6 0.000000698 -0.000000047 0.000002587 26 6 0.000000078 -0.000000434 -0.000000658 27 6 -0.000000054 0.000000585 -0.000000170 28 6 0.000000127 -0.000000067 -0.000000664 29 6 -0.000000070 0.000001025 -0.000000130 30 6 -0.000000063 0.000000572 -0.000000176 31 6 -0.000000175 0.000000994 -0.000000133 32 1 0.000000070 -0.000000710 -0.000000898 33 1 0.000000006 -0.000000615 0.000000609 34 1 0.000000081 -0.000001161 0.000000477 35 1 -0.000000007 0.000000919 -0.000001060 36 1 -0.000000007 0.000000650 -0.000001252 37 1 0.000000136 0.000000291 -0.000001772 38 1 -0.000000058 0.000000669 0.000000758 39 1 -0.000000208 0.000001193 0.000000288 40 1 0.000000137 -0.000000799 -0.000000285 41 1 -0.000000196 0.000001411 0.000000262 42 1 -0.000000038 -0.000001434 0.000001650 43 1 0.000000210 -0.000001502 -0.000000932 44 1 -0.000000331 0.000000476 0.000002625 45 1 0.000000202 -0.000001000 -0.000000847 46 1 -0.000000119 0.000000905 -0.000000208 47 1 0.000000072 -0.000000372 -0.000000626 48 1 -0.000000200 0.000001539 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002625 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000104 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= -1.32D-11 DEPred=-2.71D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.94431025D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Quartic linear search produced a step of -0.33619. Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 -0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 0.00000 0.00000 1.56164 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.678544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730761 2.573126 2 9 0 -3.567915 -1.090238 1.752928 3 9 0 -7.014347 -1.105421 -1.411759 4 8 0 -0.869918 0.259129 -1.274023 5 7 0 -2.106310 2.040715 0.703494 6 7 0 1.543503 -1.027868 0.242230 7 7 0 -1.797464 2.734079 -0.414071 8 7 0 -3.462446 3.760847 0.708612 9 7 0 8.630862 0.988187 -1.660701 10 6 0 -1.555183 -0.221012 -0.146504 11 6 0 -0.890257 -1.574976 0.260683 12 6 0 -1.417051 0.802582 1.005381 13 6 0 -3.035683 -0.462137 -0.472677 14 6 0 -0.804276 -2.529795 -0.933129 15 6 0 0.472517 -1.397059 0.874951 16 6 0 -3.968320 -0.881654 0.476788 17 6 0 -3.517374 -0.273622 -1.770356 18 6 0 2.644713 -0.978641 1.067314 19 6 0 -5.305811 -1.104433 0.193774 20 6 0 -4.851175 -0.484621 -2.105997 21 6 0 -3.101098 2.664933 1.355280 22 6 0 2.396622 -1.327567 2.372463 23 6 0 -5.725534 -0.896824 -1.112148 24 6 0 3.938129 -0.566815 0.502322 25 6 0 -2.640851 3.753590 -0.366367 26 6 0 5.121905 -0.608939 1.254168 27 6 0 3.997764 -0.117146 -0.824987 28 6 0 6.328512 -0.209894 0.703466 29 6 0 5.199931 0.283586 -1.386369 30 6 0 6.375437 0.240834 -0.624072 31 6 0 7.618769 0.652820 -1.196241 32 1 0 -1.537149 -2.017066 1.025078 33 1 0 -0.355839 1.022710 1.147679 34 1 0 -1.831616 0.413280 1.935272 35 1 0 -0.144038 -2.117001 -1.697076 36 1 0 -1.793258 -2.690957 -1.369777 37 1 0 -0.407321 -3.496445 -0.612105 38 1 0 -1.048428 1.217803 -1.335565 39 1 0 -2.809546 0.040330 -2.529201 40 1 0 -5.992639 -1.428042 0.966593 41 1 0 -5.212718 -0.335063 -3.117052 42 1 0 -3.517953 2.295140 2.281821 43 1 0 3.079461 -1.364583 3.209113 44 1 0 -2.653869 4.514888 -1.134182 45 1 0 5.107745 -0.963715 2.279598 46 1 0 3.082856 -0.086585 -1.406109 47 1 0 7.238759 -0.247347 1.292439 48 1 0 5.236097 0.631590 -2.413327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083348 3.611159 6.201717 2.934840 0.000000 6 N 2.562673 5.330356 8.716564 3.127297 4.790627 7 N 5.942571 4.738753 6.553854 2.779431 1.350959 8 N 7.164031 4.963340 6.386904 4.786865 2.190430 9 N 9.355745 12.836779 15.786631 9.536554 11.044642 10 C 3.867716 2.900773 5.673228 1.404074 2.478235 11 C 2.835579 3.103485 6.365690 2.391585 3.840325 12 C 3.680110 2.961049 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917427 14 C 3.915047 4.113991 6.389280 2.810448 5.026270 15 C 1.751724 4.146092 7.833723 3.027074 4.300935 16 C 5.226467 1.353649 3.590956 3.737221 3.472566 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972929 4.400746 5.641020 19 C 6.530436 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965356 3.804911 6.097998 4.204674 1.343158 22 C 1.713465 6.001321 10.145739 5.146334 5.865764 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627495 11.131510 5.191811 6.585965 25 C 7.083213 5.367824 6.620446 4.021356 2.089085 26 C 4.708441 8.717419 12.435525 6.561040 7.718226 27 C 4.974111 8.051836 11.071927 4.902810 6.652244 28 C 6.082935 9.990778 13.539129 7.479829 8.729918 29 C 6.292521 9.413697 12.293029 6.070937 7.799756 30 C 6.769717 10.309808 13.480325 7.274472 8.771662 31 C 8.195135 11.699477 14.739944 8.498168 10.005620 32 H 2.771162 2.347933 6.063742 3.303351 4.110104 33 H 3.289656 3.892083 7.444151 2.590747 2.073110 34 H 3.410938 2.304030 6.353721 3.353833 2.059437 35 H 4.378511 4.967867 6.950240 2.520292 5.186507 36 H 4.785720 3.932301 5.456689 3.092690 5.175439 37 H 3.819360 4.623048 7.071720 3.841415 5.939488 38 H 5.213689 4.605829 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215846 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869574 3.426807 6.118098 4.878674 2.132741 43 H 2.448618 6.810532 11.104259 6.191328 6.690770 44 H 8.018337 6.370896 7.118896 4.616656 3.130240 45 H 4.440945 8.692553 12.672463 7.060880 7.972033 46 H 4.900068 7.430989 10.148476 3.970062 5.991935 47 H 6.784565 10.849273 14.532722 8.520204 9.639108 48 H 7.115456 9.891057 12.413449 6.222552 8.100071 6 7 8 9 10 6 N 0.000000 7 N 5.073957 0.000000 8 N 6.943258 2.255401 0.000000 9 N 7.610274 10.646699 12.631286 0.000000 10 C 3.225521 2.977055 4.497119 10.368725 0.000000 11 C 2.494566 4.454916 5.940354 10.045558 1.562417 12 C 3.563400 2.426982 3.608746 10.397259 1.547147 13 C 4.669056 3.428180 4.405810 11.816222 1.535060 14 C 3.024785 5.381841 7.023771 10.095910 2.552081 15 C 1.297555 4.886787 6.489653 8.870035 2.556955 16 C 5.518749 4.310425 4.675731 12.915283 2.578404 17 C 5.498351 3.720734 4.735530 12.214083 2.547520 18 C 1.376899 5.975929 7.738786 6.866182 4.436945 19 C 6.849913 5.235662 5.228193 14.214394 3.868260 20 C 6.833828 4.748452 5.279640 13.569553 3.843523 21 C 6.037216 2.198828 1.322792 12.228921 3.601928 22 C 2.314201 6.469320 7.936563 7.777845 4.815228 23 C 7.395297 5.394488 5.489137 14.490007 4.333707 24 C 2.452437 6.680771 8.575531 5.396151 5.542294 25 C 6.382911 1.324002 1.353016 11.677939 4.126073 26 C 3.742256 7.863617 9.647992 4.833223 6.833438 27 C 2.826970 6.471708 8.546666 4.835884 5.595207 28 C 4.876282 8.714778 10.565494 3.510769 7.929389 29 C 4.212090 7.477554 9.566455 3.513262 6.886468 30 C 5.070273 8.547321 10.533304 2.592311 7.958399 31 C 6.465506 9.675168 11.665403 1.162981 9.275070 32 H 3.328931 4.971146 6.098459 10.937706 2.144467 33 H 2.938062 2.728760 4.164274 9.415359 2.158745 34 H 4.041624 3.302527 3.920523 11.078131 2.193748 35 H 2.791938 5.283266 7.165770 9.308190 2.826726 36 H 4.061823 5.508575 6.980806 11.058165 2.766533 37 H 3.260289 6.386795 7.984133 10.143975 3.501833 38 H 3.774994 1.925954 4.058721 9.687470 1.934129 39 H 5.269811 3.571326 4.975134 11.512413 2.705360 40 H 7.581443 6.068688 5.778667 15.052827 4.731482 41 H 7.577023 5.328199 5.871596 13.982727 4.713250 42 H 6.389104 3.228093 2.150899 12.839210 4.010019 43 H 3.357817 7.328771 8.678657 7.750398 5.835053 44 H 7.087636 2.103157 2.149015 11.834695 4.960984 45 H 4.105947 8.283203 9.911491 5.634557 7.129669 46 H 2.443899 5.723444 7.881355 5.656882 4.807919 47 H 5.843637 9.667182 11.442127 3.490778 8.910929 48 H 4.841594 7.608447 9.757223 3.495431 7.210194 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836067 4.488341 17 C 3.566565 3.643390 1.396974 3.626592 4.917214 18 C 3.674546 4.435596 5.908066 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622743 6.123512 5.431502 22 C 3.914640 4.577176 6.193039 4.755843 2.439171 23 C 5.071928 5.092636 2.798781 5.188200 6.527988 24 C 4.938430 5.550339 7.042417 5.329561 3.583102 25 C 5.643704 3.476756 4.235510 6.570781 6.145170 26 C 6.169793 6.694194 8.339652 6.602544 4.730936 27 C 5.215046 5.789332 7.050710 5.375143 4.117685 28 C 7.360037 7.817288 9.441138 7.677047 5.977579 29 C 6.577038 7.055088 8.319631 6.646130 5.503324 30 C 7.541239 7.980824 9.438553 7.701960 6.306682 31 C 8.915674 9.301377 10.737040 9.008105 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141394 2.572126 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177056 3.549555 1.090838 2.741127 36 H 2.172377 4.241193 2.704819 1.093033 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746619 39 H 3.751844 3.874706 2.129061 3.629614 4.942294 40 H 5.153076 5.090500 3.427544 5.633996 6.465879 41 H 5.624068 5.718023 3.427586 5.387089 7.027504 42 H 5.095840 2.875904 3.927139 6.401558 5.615645 43 H 4.949360 5.456340 7.194788 5.796490 3.499361 44 H 6.491719 4.459671 5.035289 7.286218 6.982980 45 H 6.358120 6.878691 8.610576 6.908416 4.862732 46 H 4.558414 5.182187 6.200714 4.615494 3.706002 47 H 8.301086 8.723978 10.427172 8.651770 6.875912 48 H 7.039281 7.482057 8.566487 6.976493 6.133505 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154894 2.424832 0.000000 21 C 3.755276 4.310219 6.809765 4.518625 4.996288 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912756 7.799715 1.470285 9.264699 9.168530 25 C 4.894749 4.354069 7.237861 5.569216 5.086677 26 C 9.127480 9.159549 2.511588 10.493199 10.524662 27 C 8.107871 7.575982 2.480669 9.411117 8.948729 28 C 10.321211 10.152110 3.780705 11.679788 11.530567 29 C 9.427935 8.743530 3.760706 10.714199 10.106074 30 C 10.462561 9.972279 4.273898 11.786865 11.347212 31 C 11.807382 11.189352 5.703208 13.117349 12.554718 32 H 2.738681 3.843871 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893015 4.128595 4.767423 4.172086 5.124043 35 H 4.569124 3.844842 4.088380 5.589678 4.998902 36 H 3.378501 2.996089 5.344813 4.159300 3.841978 37 H 4.550114 4.626074 4.298221 5.510568 5.572310 38 H 4.027172 2.917034 4.923157 5.084975 4.237063 39 H 3.350937 1.084173 6.612274 3.867353 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681439 4.797779 7.083158 4.371896 5.362602 43 H 7.574301 8.336878 2.219293 8.914748 9.587477 44 H 5.783222 4.907156 7.943577 6.353978 5.546861 45 H 9.253746 9.553588 2.745247 10.621328 10.892340 46 H 7.341425 6.612919 2.665624 8.600313 7.974781 47 H 11.254610 11.183729 4.657330 12.621723 12.560739 48 H 9.765447 8.823608 4.628496 10.997389 10.153494 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065765 8.848586 0.000000 24 C 7.792461 2.540160 9.803153 0.000000 25 C 2.088318 7.661298 5.630081 7.918554 0.000000 26 C 8.851342 3.032191 11.106272 1.402987 9.050866 27 C 7.930156 3.775243 9.758734 1.402679 7.698321 28 C 9.879627 4.415258 12.209355 2.425239 9.864239 29 C 9.060603 4.958142 10.992468 2.425383 8.634766 30 C 9.979921 5.222076 12.164128 2.803843 9.679841 31 C 11.201536 6.627851 13.434244 4.233172 10.750036 32 H 4.947331 4.214903 4.833761 5.688160 6.037777 33 H 3.205689 3.820987 6.133926 4.623985 3.869279 34 H 2.649135 4.593439 5.115246 6.025270 4.136433 35 H 6.397497 4.862028 5.743176 4.889225 6.516802 36 H 6.149954 5.780856 4.329905 6.392615 6.577038 37 H 7.006398 4.633981 5.940662 5.357949 7.590261 38 H 3.680799 5.665399 5.137790 5.606107 3.147280 39 H 4.697098 7.280222 3.374801 7.422255 4.300536 40 H 5.026383 8.506836 2.162106 9.978848 6.313523 41 H 5.784519 9.435142 2.144341 9.843352 5.558584 42 H 1.081201 6.936456 5.155683 8.182332 3.147903 43 H 7.607431 1.080565 9.819370 2.949654 8.467687 44 H 3.133651 8.481644 6.222719 8.482705 1.081334 45 H 9.022558 2.737006 11.352020 2.164311 9.449595 46 H 7.310090 4.035909 8.850460 2.145745 6.970569 47 H 10.742345 5.077363 13.201392 3.408886 10.787299 48 H 9.372604 5.899551 11.143898 3.409092 8.716836 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810162 6.137401 8.077000 7.516403 8.392070 33 H 5.716582 4.913710 6.811548 6.150958 7.004321 34 H 7.061182 6.471634 8.276073 7.777709 8.598587 35 H 6.222078 4.681291 7.161953 5.866631 7.015290 36 H 7.683708 6.360600 8.741691 7.599531 8.710859 37 H 6.510992 5.556056 7.609442 6.806570 7.744238 38 H 6.936621 5.244695 7.785576 6.318016 7.521600 39 H 8.811547 7.019161 9.696229 8.094254 9.382624 40 H 11.148396 10.234078 12.384017 11.564589 12.581124 41 H 11.224394 9.493894 12.157797 10.573611 11.867264 42 H 9.172617 8.482770 10.281988 9.669719 10.513970 43 H 2.926497 4.321265 4.262382 5.322716 5.304161 44 H 9.613557 8.111446 10.314246 8.924667 10.002806 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320166 3.263550 0.000000 34 H 9.958591 2.611847 1.780344 0.000000 35 H 8.257356 3.059554 4.242084 4.737530 0.000000 36 H 9.989856 2.501010 4.711165 4.534436 1.776647 37 H 9.054046 2.479001 4.849975 4.878904 1.774639 38 H 8.686709 4.034336 2.585389 3.458180 3.474123 39 H 10.530987 4.299392 4.528266 4.585516 3.528660 40 H 13.938374 4.494637 6.149186 4.652195 6.463430 41 H 13.012013 5.787589 6.604601 6.125181 5.557261 42 H 11.782221 4.908982 3.592259 2.550534 6.832416 43 H 6.639456 5.148672 4.663686 5.376071 5.918426 44 H 10.974813 6.969641 4.762682 5.188529 7.113231 45 H 4.582563 6.843828 5.922658 7.083037 6.687693 46 H 4.600573 5.566137 4.424590 5.963785 3.823624 47 H 2.673619 8.956559 7.701423 9.117092 8.181595 48 H 2.675608 8.044555 6.641046 8.301237 6.083882 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812333 0.000000 39 H 3.136404 4.685586 2.431615 0.000000 40 H 4.968740 6.161685 6.061819 4.950633 0.000000 41 H 4.505098 6.273829 4.788153 2.502344 4.298725 42 H 6.416378 7.182848 4.510509 5.360219 4.660040 43 H 6.816809 5.595015 6.660501 8.341608 9.345369 44 H 7.260878 8.336726 3.672705 4.689561 7.132955 45 H 7.995320 6.722546 7.465044 9.317518 11.187408 46 H 5.528161 4.943575 4.332887 5.999821 9.475961 47 H 9.728101 8.523290 8.816492 10.754354 13.287968 48 H 7.844753 7.220336 6.403160 8.068171 11.905900 41 42 43 44 45 41 H 0.000000 42 H 6.240035 0.000000 43 H 10.480482 7.601270 0.000000 44 H 5.831081 4.164493 9.289965 0.000000 45 H 11.663232 9.220781 2.266854 10.095129 0.000000 46 H 8.473820 7.927429 4.788900 7.359179 4.295808 47 H 13.209488 11.097296 4.713981 11.244175 2.455379 48 H 10.517004 10.072001 6.344101 8.886381 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703307130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2274 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000195 -0.000001056 -0.000000813 2 9 0.000000176 -0.000001114 -0.000000235 3 9 -0.000000067 0.000000420 -0.000000056 4 8 -0.000000169 0.000000639 0.000000288 5 7 -0.000000221 -0.000000540 0.000001210 6 7 -0.000000052 -0.000000048 -0.000000530 7 7 0.000000024 0.000000278 0.000001940 8 7 0.000000072 -0.000000382 0.000002553 9 7 -0.000000214 0.000001250 -0.000000009 10 6 0.000000028 0.000000003 0.000000004 11 6 0.000000117 -0.000000190 -0.000000707 12 6 0.000000074 -0.000000636 0.000000558 13 6 -0.000000037 0.000000074 0.000000090 14 6 0.000000047 0.000000446 -0.000001261 15 6 0.000000204 -0.000000652 -0.000000909 16 6 0.000000158 -0.000000415 -0.000000261 17 6 -0.000000113 0.000000778 0.000000180 18 6 0.000000125 -0.000000303 -0.000000640 19 6 -0.000000015 -0.000000365 -0.000000211 20 6 -0.000000079 0.000000898 0.000000120 21 6 -0.000000013 -0.000000913 0.000001607 22 6 0.000000235 -0.000001359 -0.000000886 23 6 -0.000000040 0.000000296 0.000000044 24 6 0.000000076 -0.000000053 -0.000000502 25 6 -0.000000475 -0.000000167 0.000001913 26 6 0.000000066 -0.000000514 -0.000000694 27 6 -0.000000085 0.000000684 -0.000000208 28 6 0.000000021 -0.000000086 -0.000000467 29 6 -0.000000169 0.000000956 -0.000000218 30 6 -0.000000101 0.000000593 -0.000000227 31 6 0.000000077 0.000001076 -0.000000240 32 1 0.000000159 -0.000000613 -0.000000894 33 1 0.000000052 -0.000000661 0.000000650 34 1 0.000000110 -0.000001130 0.000000374 35 1 -0.000000040 0.000000873 -0.000001061 36 1 0.000000031 0.000000614 -0.000001274 37 1 0.000000133 0.000000285 -0.000001802 38 1 -0.000000126 0.000000648 0.000000739 39 1 -0.000000195 0.000001224 0.000000274 40 1 0.000000142 -0.000000802 -0.000000287 41 1 -0.000000209 0.000001411 0.000000244 42 1 0.000000058 -0.000001397 0.000001468 43 1 0.000000303 -0.000001590 -0.000000885 44 1 -0.000000300 0.000000508 0.000002652 45 1 0.000000203 -0.000001014 -0.000000822 46 1 -0.000000103 0.000000879 -0.000000222 47 1 0.000000118 -0.000000363 -0.000000593 48 1 -0.000000183 0.000001532 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002652 RMS 0.000000726 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 0.000000045 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 1.05D-11 DEPred=-1.68D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.07865139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 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2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 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2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07290 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 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-3.13603 D102 0.01369 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00482 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 0.00000 0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13120 D112 -0.00658 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.702502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730728 2.573139 2 9 0 -3.567919 -1.090240 1.752928 3 9 0 -7.014344 -1.105432 -1.411766 4 8 0 -0.869917 0.259123 -1.274022 5 7 0 -2.106313 2.040716 0.703486 6 7 0 1.543503 -1.027867 0.242234 7 7 0 -1.797463 2.734077 -0.414079 8 7 0 -3.462441 3.760854 0.708602 9 7 0 8.630862 0.988181 -1.660706 10 6 0 -1.555184 -0.221015 -0.146503 11 6 0 -0.890257 -1.574977 0.260691 12 6 0 -1.417055 0.802583 1.005379 13 6 0 -3.035683 -0.462142 -0.472678 14 6 0 -0.804275 -2.529802 -0.933116 15 6 0 0.472516 -1.397052 0.874958 16 6 0 -3.968321 -0.881658 0.476786 17 6 0 -3.517372 -0.273628 -1.770358 18 6 0 2.644712 -0.978631 1.067318 19 6 0 -5.305811 -1.104440 0.193771 20 6 0 -4.851173 -0.484630 -2.106000 21 6 0 -3.101098 2.664939 1.355271 22 6 0 2.396620 -1.327544 2.372471 23 6 0 -5.725533 -0.896833 -1.112152 24 6 0 3.938128 -0.566811 0.502323 25 6 0 -2.640848 3.753590 -0.366380 26 6 0 5.121914 -0.608989 1.254151 27 6 0 3.997753 -0.117094 -0.824969 28 6 0 6.328521 -0.209945 0.703448 29 6 0 5.199920 0.283636 -1.386353 30 6 0 6.375437 0.240833 -0.624074 31 6 0 7.618769 0.652817 -1.196245 32 1 0 -1.537148 -2.017063 1.025089 33 1 0 -0.355844 1.022711 1.147681 34 1 0 -1.831623 0.413284 1.935269 35 1 0 -0.144040 -2.117010 -1.697066 36 1 0 -1.793257 -2.690970 -1.369761 37 1 0 -0.407315 -3.496448 -0.612088 38 1 0 -1.048426 1.217797 -1.335568 39 1 0 -2.809544 0.040324 -2.529201 40 1 0 -5.992640 -1.428048 0.966589 41 1 0 -5.212714 -0.335074 -3.117056 42 1 0 -3.517954 2.295150 2.281814 43 1 0 3.079459 -1.364546 3.209122 44 1 0 -2.653864 4.514885 -1.134196 45 1 0 5.107761 -0.963810 2.279565 46 1 0 3.082839 -0.086494 -1.406079 47 1 0 7.238775 -0.247440 1.292406 48 1 0 5.236079 0.631678 -2.413299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083332 3.611164 6.201719 2.934840 0.000000 6 N 2.562674 5.330358 8.716563 3.127295 4.790628 7 N 5.942553 4.738759 6.553859 2.779431 1.350959 8 N 7.164012 4.963351 6.386918 4.786867 2.190430 9 N 9.355745 12.836782 15.786629 9.536554 11.044644 10 C 3.867709 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680095 2.961051 6.388487 2.406321 1.448858 13 C 5.016750 2.372994 4.138292 2.419280 2.917428 14 C 3.915053 4.113987 6.389280 2.810450 5.026271 15 C 1.751724 4.146092 7.833724 3.027071 4.300932 16 C 5.226464 1.353649 3.590956 3.737220 3.472570 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251344 9.972929 4.400742 5.641017 19 C 6.530436 2.334832 2.344533 4.867328 4.515375 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965338 3.804921 6.098007 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146328 5.865756 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981114 7.627498 11.131509 5.191808 6.585965 25 C 7.083195 5.367831 6.620453 4.021356 2.089085 26 C 4.708441 8.717429 12.435527 6.561046 7.718253 27 C 4.974110 8.051830 11.071921 4.902796 6.652214 28 C 6.082935 9.990788 13.539131 7.479834 8.729942 29 C 6.292520 9.413693 12.293023 6.070926 7.799731 30 C 6.769716 10.309811 13.480324 7.274471 8.771663 31 C 8.195135 11.699480 14.739942 8.498167 10.005621 32 H 2.771164 2.347930 6.063746 3.303352 4.110103 33 H 3.289635 3.892083 7.444151 2.590749 2.073110 34 H 3.410926 2.304030 6.353719 3.353833 2.059436 35 H 4.378518 4.967863 6.950235 2.520292 5.186507 36 H 4.785724 3.932295 5.456689 3.092697 5.175444 37 H 3.819370 4.623046 7.071725 3.841416 5.939489 38 H 5.213678 4.605831 6.402764 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866054 40 H 6.931584 2.571326 2.608550 5.840306 5.215850 41 H 8.354727 5.195418 2.597564 4.754968 5.467234 42 H 5.869557 3.426818 6.118107 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191321 6.690759 44 H 8.018318 6.370903 7.118905 4.616657 3.130240 45 H 4.440945 8.692568 12.672467 7.060891 7.972080 46 H 4.900067 7.430976 10.148466 3.970034 5.991877 47 H 6.784565 10.849287 14.532726 8.520215 9.639147 48 H 7.115455 9.891048 12.413440 6.222535 8.100029 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943257 2.255401 0.000000 9 N 7.610275 10.646698 12.631282 0.000000 10 C 3.225521 2.977056 4.497123 10.368726 0.000000 11 C 2.494565 4.454916 5.940357 10.045559 1.562417 12 C 3.563402 2.426982 3.608746 10.397263 1.547147 13 C 4.669056 3.428183 4.405818 11.816222 1.535060 14 C 3.024783 5.381844 7.023776 10.095909 2.552082 15 C 1.297555 4.886783 6.489650 8.870035 2.556954 16 C 5.518749 4.310430 4.675743 12.915284 2.578405 17 C 5.498350 3.720736 4.735537 12.214081 2.547520 18 C 1.376899 5.975923 7.738780 6.866182 4.436944 19 C 6.849913 5.235667 5.228208 14.214394 3.868260 20 C 6.833826 4.748454 5.279650 13.569551 3.843523 21 C 6.037217 2.198828 1.322792 12.228921 3.601931 22 C 2.314201 6.469309 7.936551 7.777844 4.815225 23 C 7.395296 5.394492 5.489151 14.490005 4.333707 24 C 2.452437 6.680768 8.575526 5.396151 5.542294 25 C 6.382909 1.324002 1.353016 11.677937 4.126075 26 C 3.742254 7.863641 9.648020 4.833224 6.833446 27 C 2.826973 6.471672 8.546626 4.835885 5.595197 28 C 4.876281 8.714800 10.565519 3.510769 7.929397 29 C 4.212093 7.477523 9.566419 3.513263 6.886460 30 C 5.070274 8.547318 10.533300 2.592311 7.958399 31 C 6.465507 9.675166 11.665399 1.162981 9.275071 32 H 3.328931 4.971146 6.098462 10.937706 2.144468 33 H 2.938064 2.728760 4.164272 9.415365 2.158745 34 H 4.041629 3.302527 3.920523 11.078138 2.193748 35 H 2.791938 5.283267 7.165773 9.308192 2.826724 36 H 4.061823 5.508583 6.980817 11.058166 2.766536 37 H 3.260283 6.386796 7.984138 10.143970 3.501834 38 H 3.774992 1.925955 4.058723 9.687469 1.934130 39 H 5.269810 3.571325 4.975138 11.512411 2.705360 40 H 7.581443 6.068694 5.778683 15.052828 4.731482 41 H 7.577021 5.328200 5.871605 13.982723 4.713250 42 H 6.389106 3.228093 2.150899 12.839211 4.010021 43 H 3.357817 7.328756 8.678639 7.750395 5.835049 44 H 7.087634 2.103157 2.149015 11.834690 4.960986 45 H 4.105942 8.283248 9.911545 5.634558 7.129683 46 H 2.443906 5.723375 7.881284 5.656883 4.807898 47 H 5.843634 9.667219 11.442171 3.490778 8.910941 48 H 4.841598 7.608395 9.757164 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836064 4.488341 17 C 3.566567 3.643389 1.396974 3.626595 4.917213 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577171 6.193037 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550341 7.042416 5.329559 3.583102 25 C 5.643705 3.476756 4.235514 6.570784 6.145166 26 C 6.169789 6.694216 8.339658 6.602527 4.730934 27 C 5.215048 5.789312 7.050702 5.375158 4.117687 28 C 7.360034 7.817308 9.441143 7.677034 5.977577 29 C 6.577040 7.055072 8.319624 6.646142 5.503325 30 C 7.541239 7.980827 9.438552 7.701959 6.306682 31 C 8.915674 9.301381 10.737040 9.008105 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764700 1.090007 2.830961 4.236134 3.116190 35 H 2.164129 4.177056 3.549551 1.090838 2.741129 36 H 2.172378 4.241195 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777046 3.746615 39 H 3.751847 3.874704 2.129061 3.629620 4.942294 40 H 5.153076 5.090501 3.427544 5.633993 6.465880 41 H 5.624070 5.718021 3.427586 5.387092 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615644 43 H 4.949361 5.456332 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035294 7.286222 6.982976 45 H 6.358113 6.878729 8.610586 6.908387 4.862727 46 H 4.558420 5.182145 6.200698 4.615528 3.706005 47 H 8.301082 8.724008 10.427181 8.651749 6.875909 48 H 7.039286 7.482029 8.566475 6.976516 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310223 6.809762 4.518636 4.996294 22 C 6.656194 7.297197 1.373577 8.007744 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264700 9.168528 25 C 4.894756 4.354071 7.237855 5.569224 5.086681 26 C 9.127487 9.159552 2.511587 10.493204 10.524663 27 C 8.107864 7.575974 2.480669 9.411111 8.948721 28 C 10.321217 10.152112 3.780704 11.679794 11.530568 29 C 9.427929 8.743523 3.760706 10.714194 10.106067 30 C 10.462562 9.972277 4.273898 11.786865 11.347209 31 C 11.807383 11.189350 5.703208 13.117350 12.554715 32 H 2.738682 3.843875 4.309070 3.965702 4.809868 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893013 4.128592 4.767426 4.172084 5.124040 35 H 4.569119 3.844840 4.088381 5.589673 4.998899 36 H 3.378498 2.996096 5.344813 4.159297 3.841983 37 H 4.550114 4.626080 4.298218 5.510570 5.572315 38 H 4.027173 2.917034 4.923152 5.084977 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797782 7.083156 4.371907 5.362608 43 H 7.574301 8.336876 2.219292 8.914749 9.587476 44 H 5.783230 4.907159 7.943570 6.353986 5.546866 45 H 9.253757 9.553593 2.745245 10.621337 10.892344 46 H 7.341411 6.612904 2.665625 8.600301 7.974769 47 H 11.254620 11.183734 4.657330 12.621731 12.560743 48 H 9.765437 8.823597 4.628496 10.997381 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792460 2.540160 9.803152 0.000000 25 C 2.088318 7.661286 5.630087 7.918550 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050894 27 C 7.930123 3.775241 9.758728 1.402679 7.698281 28 C 9.879653 4.415258 12.209358 2.425239 9.864264 29 C 9.060575 4.958140 10.992462 2.425382 8.634731 30 C 9.979920 5.222075 12.164126 2.803843 9.679838 31 C 11.201536 6.627850 13.434243 4.233172 10.750033 32 H 4.947333 4.214903 4.833764 5.688160 6.037778 33 H 3.205687 3.820977 6.133926 4.623987 3.869279 34 H 2.649134 4.593438 5.115243 6.025276 4.136432 35 H 6.397499 4.862031 5.743172 4.889225 6.516802 36 H 6.149961 5.780857 4.329906 6.392614 6.577046 37 H 7.006402 4.633982 5.940666 5.357943 7.590263 38 H 3.680801 5.665391 5.137792 5.606103 3.147281 39 H 4.697099 7.280220 3.374801 7.422252 4.300535 40 H 5.026394 8.506838 2.162106 9.978849 6.313532 41 H 5.784523 9.435140 2.144341 9.843349 5.558586 42 H 1.081200 6.936448 5.155692 8.182333 3.147902 43 H 7.607417 1.080565 9.819371 2.949653 8.467670 44 H 3.133651 8.481632 6.222727 8.482700 1.081334 45 H 9.022610 2.737009 11.352026 2.164310 9.449647 46 H 7.310028 4.035906 8.850449 2.145745 6.970496 47 H 10.742387 5.077364 13.201397 3.408886 10.787343 48 H 9.372555 5.899549 11.143889 3.409092 8.716777 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076997 7.516406 8.392070 33 H 5.716608 4.913686 6.811572 6.150941 7.004326 34 H 7.061208 6.471619 8.276095 7.777699 8.598594 35 H 6.222064 4.681310 7.161941 5.866647 7.015291 36 H 7.683694 6.360616 8.741679 7.599544 8.710859 37 H 6.510963 5.556076 7.609417 6.806585 7.744232 38 H 6.936634 5.244671 7.785588 6.317996 7.521597 39 H 8.811548 7.019151 9.696230 8.094246 9.382621 40 H 11.148402 10.234073 12.384023 11.564584 12.581124 41 H 11.224394 9.493887 12.157796 10.573603 11.867260 42 H 9.172646 8.482740 10.282013 9.669693 10.513971 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613585 8.111404 10.314271 8.924628 10.002800 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320171 3.263546 0.000000 34 H 9.958598 2.611844 1.780343 0.000000 35 H 8.257358 3.059554 4.242086 4.737530 0.000000 36 H 9.989857 2.501010 4.711167 4.534434 1.776647 37 H 9.054041 2.479003 4.849973 4.878903 1.774639 38 H 8.686707 4.034336 2.585392 3.458181 3.474123 39 H 10.530984 4.299396 4.528266 4.585513 3.528661 40 H 13.938375 4.494637 6.149186 4.652193 6.463424 41 H 13.012009 5.787593 6.604600 6.125178 5.557259 42 H 11.782221 4.908984 3.592256 2.550534 6.832418 43 H 6.639453 5.148673 4.663672 5.376068 5.918431 44 H 10.974808 6.969642 4.762682 5.188529 7.113232 45 H 4.582564 6.843820 5.922702 7.083077 6.687666 46 H 4.600573 5.566143 4.424541 5.963751 3.823665 47 H 2.673619 8.956554 7.701459 9.117125 8.181576 48 H 2.675608 8.044560 6.641015 8.301215 6.083909 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979247 4.812334 0.000000 39 H 3.136416 4.685593 2.431613 0.000000 40 H 4.968735 6.161685 6.061821 4.950633 0.000000 41 H 4.505106 6.273836 4.788152 2.502343 4.298725 42 H 6.416383 7.182851 4.510510 5.360219 4.660052 43 H 6.816812 5.595019 6.660491 8.341604 9.345371 44 H 7.260888 8.336729 3.672706 4.689560 7.132965 45 H 7.995293 6.722498 7.465067 9.317523 11.187418 46 H 5.528193 4.943620 4.332839 5.999805 9.475950 47 H 9.728082 8.523253 8.816511 10.754358 13.287977 48 H 7.844777 7.220366 6.403128 8.068159 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480480 7.601259 0.000000 44 H 5.831085 4.164493 9.289947 0.000000 45 H 11.663234 9.220834 2.266864 10.095181 0.000000 46 H 8.473808 7.927373 4.788894 7.359101 4.295808 47 H 13.209490 11.097338 4.713983 11.244219 2.455380 48 H 10.516994 10.071957 6.344095 8.886316 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704850118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1279 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000387 -0.000001842 -0.000000988 2 9 0.000000167 -0.000001117 -0.000000300 3 9 0.000000009 0.000000419 -0.000000011 4 8 -0.000000038 0.000000597 0.000000160 5 7 0.000000265 -0.000000373 0.000001174 6 7 0.000000477 -0.000000121 -0.000000740 7 7 -0.000000580 -0.000000053 0.000001279 8 7 -0.000000545 -0.000000672 0.000001960 9 7 -0.000000148 0.000001309 -0.000000046 10 6 -0.000000003 0.000000037 0.000000066 11 6 -0.000000012 -0.000000220 -0.000000863 12 6 -0.000000048 -0.000000486 0.000000633 13 6 0.000000076 0.000000163 -0.000000136 14 6 0.000000066 0.000000432 -0.000001240 15 6 0.000000034 -0.000000123 -0.000000429 16 6 -0.000000120 -0.000000534 0.000000097 17 6 -0.000000175 0.000000772 0.000000044 18 6 -0.000000050 -0.000000764 -0.000000711 19 6 0.000000159 -0.000000353 -0.000000110 20 6 -0.000000204 0.000000867 0.000000203 21 6 -0.000000013 -0.000000915 0.000001934 22 6 0.000000255 -0.000000727 -0.000000806 23 6 -0.000000029 0.000000367 -0.000000193 24 6 0.000000043 -0.000000134 -0.000000499 25 6 0.000000415 0.000000262 0.000002621 26 6 0.000000081 -0.000000439 -0.000000594 27 6 -0.000000108 0.000000591 -0.000000315 28 6 0.000000050 -0.000000155 -0.000000306 29 6 -0.000000240 0.000000985 -0.000000222 30 6 -0.000000093 0.000000633 -0.000000305 31 6 -0.000000012 0.000000984 -0.000000175 32 1 0.000000133 -0.000000643 -0.000000913 33 1 0.000000031 -0.000000634 0.000000604 34 1 0.000000092 -0.000001161 0.000000457 35 1 -0.000000004 0.000000930 -0.000001077 36 1 0.000000009 0.000000677 -0.000001231 37 1 0.000000097 0.000000324 -0.000001751 38 1 -0.000000195 0.000000668 0.000000861 39 1 -0.000000163 0.000001188 0.000000279 40 1 0.000000115 -0.000000809 -0.000000285 41 1 -0.000000198 0.000001412 0.000000248 42 1 0.000000012 -0.000001383 0.000001624 43 1 0.000000209 -0.000001532 -0.000000946 44 1 -0.000000314 0.000000449 0.000002646 45 1 0.000000222 -0.000000940 -0.000000878 46 1 -0.000000052 0.000000873 -0.000000211 47 1 0.000000139 -0.000000334 -0.000000584 48 1 -0.000000199 0.000001523 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000734 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 0.000000073 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= -5.46D-12 DEPred=-1.70D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.17273530D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19181 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00001 0.00001 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 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0.00000 -0.00320 D121 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.357266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730756 2.573128 2 9 0 -3.567916 -1.090242 1.752926 3 9 0 -7.014346 -1.105422 -1.411762 4 8 0 -0.869917 0.259130 -1.274021 5 7 0 -2.106313 2.040715 0.703495 6 7 0 1.543505 -1.027871 0.242229 7 7 0 -1.797468 2.734078 -0.414071 8 7 0 -3.462448 3.760847 0.708614 9 7 0 8.630864 0.988183 -1.660703 10 6 0 -1.555183 -0.221012 -0.146503 11 6 0 -0.890257 -1.574976 0.260683 12 6 0 -1.417052 0.802581 1.005383 13 6 0 -3.035682 -0.462137 -0.472678 14 6 0 -0.804276 -2.529795 -0.933129 15 6 0 0.472517 -1.397058 0.874951 16 6 0 -3.968320 -0.881656 0.476787 17 6 0 -3.517373 -0.273621 -1.770357 18 6 0 2.644714 -0.978639 1.067314 19 6 0 -5.305811 -1.104436 0.193772 20 6 0 -4.851174 -0.484620 -2.105998 21 6 0 -3.101099 2.664933 1.355282 22 6 0 2.396621 -1.327556 2.372465 23 6 0 -5.725533 -0.896824 -1.112150 24 6 0 3.938129 -0.566816 0.502322 25 6 0 -2.640852 3.753591 -0.366365 26 6 0 5.121906 -0.608942 1.254167 27 6 0 3.997764 -0.117146 -0.824987 28 6 0 6.328513 -0.209897 0.703465 29 6 0 5.199931 0.283584 -1.386370 30 6 0 6.375439 0.240831 -0.624073 31 6 0 7.618771 0.652817 -1.196243 32 1 0 -1.537148 -2.017066 1.025079 33 1 0 -0.355841 1.022710 1.147682 34 1 0 -1.831619 0.413280 1.935273 35 1 0 -0.144039 -2.117000 -1.697076 36 1 0 -1.793258 -2.690957 -1.369776 37 1 0 -0.407320 -3.496445 -0.612106 38 1 0 -1.048428 1.217804 -1.335563 39 1 0 -2.809545 0.040332 -2.529201 40 1 0 -5.992639 -1.428045 0.966590 41 1 0 -5.212717 -0.335061 -3.117053 42 1 0 -3.517953 2.295140 2.281825 43 1 0 3.079459 -1.364566 3.209116 44 1 0 -2.653872 4.514888 -1.134180 45 1 0 5.107746 -0.963719 2.279596 46 1 0 3.082857 -0.086584 -1.406109 47 1 0 7.238760 -0.247352 1.292437 48 1 0 5.236097 0.631589 -2.413328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622013 4.273455 6.295632 0.000000 5 N 5.083345 3.611161 6.201716 2.934840 0.000000 6 N 2.562674 5.330358 8.716565 3.127298 4.790632 7 N 5.942568 4.738753 6.553851 2.779430 1.350959 8 N 7.164028 4.963343 6.386904 4.786865 2.190430 9 N 9.355745 12.836780 15.786631 9.536555 11.044646 10 C 3.867715 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680108 2.961050 6.388486 2.406321 1.448858 13 C 5.016753 2.372994 4.138291 2.419281 2.917427 14 C 3.915049 4.113989 6.389279 2.810448 5.026270 15 C 1.751724 4.146092 7.833724 3.027073 4.300935 16 C 5.226467 1.353649 3.590956 3.737221 3.472566 17 C 6.256462 3.617036 3.612381 2.745760 3.669766 18 C 2.539318 6.251343 9.972929 4.400744 5.641021 19 C 6.530437 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134702 4.669565 21 C 5.965352 3.804915 6.098000 4.204675 1.343159 22 C 1.713465 6.001320 10.145739 5.146330 5.865759 23 C 7.491586 3.591850 1.339521 4.993941 5.002446 24 C 3.981114 7.627496 11.131510 5.191810 6.585967 25 C 7.083210 5.367826 6.620446 4.021356 2.089085 26 C 4.708440 8.717420 12.435525 6.561039 7.718230 27 C 4.974111 8.051836 11.071927 4.902809 6.652246 28 C 6.082935 9.990780 13.539130 7.479828 8.729922 29 C 6.292521 9.413698 12.293028 6.070937 7.799759 30 C 6.769717 10.309810 13.480325 7.274472 8.771666 31 C 8.195135 11.699479 14.739944 8.498168 10.005624 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289652 3.892083 7.444150 2.590748 2.073110 34 H 3.410937 2.304030 6.353720 3.353834 2.059437 35 H 4.378513 4.967865 6.950238 2.520292 5.186507 36 H 4.785721 3.932298 5.456687 3.092692 5.175439 37 H 3.819363 4.623046 7.071720 3.841415 5.939488 38 H 5.213686 4.605829 6.402762 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320669 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215846 41 H 8.354728 5.195418 2.597564 4.754970 5.467234 42 H 5.869571 3.426812 6.118101 4.878675 2.132742 43 H 2.448618 6.810531 11.104258 6.191323 6.690762 44 H 8.018333 6.370897 7.118895 4.616657 3.130239 45 H 4.440945 8.692554 12.672463 7.060879 7.972036 46 H 4.900068 7.430990 10.148476 3.970061 5.991937 47 H 6.784564 10.849275 14.532722 8.520204 9.639112 48 H 7.115456 9.891058 12.413448 6.222552 8.100074 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943263 2.255402 0.000000 9 N 7.610275 10.646705 12.631291 0.000000 10 C 3.225523 2.977054 4.497120 10.368727 0.000000 11 C 2.494566 4.454915 5.940355 10.045559 1.562417 12 C 3.563406 2.426982 3.608746 10.397263 1.547147 13 C 4.669058 3.428177 4.405811 11.816223 1.535060 14 C 3.024783 5.381840 7.023771 10.095910 2.552081 15 C 1.297555 4.886788 6.489653 8.870035 2.556955 16 C 5.518750 4.310424 4.675733 12.915285 2.578404 17 C 5.498352 3.720731 4.735530 12.214083 2.547520 18 C 1.376898 5.975930 7.738787 6.866182 4.436945 19 C 6.849915 5.235659 5.228195 14.214395 3.868260 20 C 6.833828 4.748448 5.279640 13.569553 3.843523 21 C 6.037221 2.198828 1.322792 12.228925 3.601929 22 C 2.314201 6.469315 7.936557 7.777845 4.815225 23 C 7.395298 5.394485 5.489138 14.490007 4.333707 24 C 2.452437 6.680774 8.575533 5.396152 5.542295 25 C 6.382915 1.324001 1.353016 11.677944 4.126074 26 C 3.742256 7.863621 9.647996 4.833224 6.833439 27 C 2.826970 6.471711 8.546668 4.835885 5.595208 28 C 4.876282 8.714783 10.565498 3.510770 7.929390 29 C 4.212090 7.477558 9.566458 3.513263 6.886469 30 C 5.070273 8.547326 10.533308 2.592311 7.958400 31 C 6.465506 9.675174 11.665408 1.162981 9.275072 32 H 3.328931 4.971146 6.098459 10.937706 2.144467 33 H 2.938068 2.728761 4.164274 9.415364 2.158745 34 H 4.041630 3.302527 3.920523 11.078136 2.193749 35 H 2.791937 5.283265 7.165770 9.308190 2.826725 36 H 4.061822 5.508574 6.980807 11.058166 2.766533 37 H 3.260285 6.386794 7.984133 10.143974 3.501833 38 H 3.774997 1.925952 4.058721 9.687473 1.934129 39 H 5.269813 3.571322 4.975134 11.512413 2.705360 40 H 7.581444 6.068686 5.778669 15.052829 4.731482 41 H 7.577024 5.328194 5.871596 13.982727 4.713250 42 H 6.389109 3.228094 2.150899 12.839214 4.010021 43 H 3.357817 7.328763 8.678646 7.750397 5.835049 44 H 7.087640 2.103157 2.149015 11.834700 4.960984 45 H 4.105947 8.283207 9.911495 5.634557 7.129670 46 H 2.443900 5.723446 7.881357 5.656883 4.807919 47 H 5.843636 9.667187 11.442131 3.490778 8.910930 48 H 4.841594 7.608451 9.757226 3.495432 7.210195 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902740 3.872680 2.486452 0.000000 16 C 3.162572 3.102424 1.395454 3.836065 4.488341 17 C 3.566566 3.643390 1.396974 3.626592 4.917214 18 C 3.674546 4.435598 5.908066 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854417 5.825694 20 C 4.741194 4.809446 2.442182 4.683561 6.169303 21 C 4.905385 2.535113 3.622745 6.123513 5.431503 22 C 3.914640 4.577172 6.193037 4.755846 2.439171 23 C 5.071928 5.092635 2.798781 5.188200 6.527989 24 C 4.938430 5.550342 7.042417 5.329560 3.583102 25 C 5.643704 3.476756 4.235511 6.570781 6.145170 26 C 6.169793 6.694197 8.339652 6.602543 4.730935 27 C 5.215046 5.789334 7.050710 5.375143 4.117685 28 C 7.360037 7.817292 9.441138 7.677047 5.977578 29 C 6.577038 7.055091 8.319631 6.646129 5.503324 30 C 7.541239 7.980827 9.438553 7.701960 6.306682 31 C 8.915674 9.301381 10.737041 9.008105 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141395 2.572127 34 H 2.764701 1.090008 2.830962 4.236136 3.116191 35 H 2.164129 4.177057 3.549553 1.090838 2.741128 36 H 2.172377 4.241193 2.704818 1.093033 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777044 3.746619 39 H 3.751845 3.874705 2.129061 3.629614 4.942294 40 H 5.153076 5.090500 3.427544 5.633994 6.465880 41 H 5.624069 5.718022 3.427586 5.387089 7.027505 42 H 5.095842 2.875903 3.927142 6.401560 5.615646 43 H 4.949360 5.456334 7.194785 5.796494 3.499360 44 H 6.491719 4.459671 5.035289 7.286218 6.982980 45 H 6.358120 6.878694 8.610576 6.908415 4.862731 46 H 4.558414 5.182190 6.200714 4.615495 3.706002 47 H 8.301086 8.723981 10.427173 8.651770 6.875912 48 H 7.039282 7.482060 8.566487 6.976492 6.133505 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154894 2.424832 0.000000 21 C 3.755278 4.310221 6.809766 4.518628 4.996290 22 C 6.656192 7.297197 1.373577 8.007742 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912756 7.799715 1.470285 9.264700 9.168530 25 C 4.894751 4.354069 7.237862 5.569217 5.086677 26 C 9.127481 9.159549 2.511588 10.493199 10.524662 27 C 8.107872 7.575982 2.480669 9.411117 8.948728 28 C 10.321211 10.152110 3.780705 11.679789 11.530566 29 C 9.427935 8.743530 3.760706 10.714199 10.106073 30 C 10.462562 9.972279 4.273898 11.786865 11.347212 31 C 11.807383 11.189352 5.703208 13.117350 12.554718 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607657 5.471461 5.750347 34 H 2.893014 4.128594 4.767425 4.172085 5.124042 35 H 4.569122 3.844841 4.088381 5.589676 4.998900 36 H 3.378499 2.996089 5.344813 4.159297 3.841978 37 H 4.550113 4.626075 4.298221 5.510568 5.572310 38 H 4.027171 2.917034 4.923157 5.084975 4.237063 39 H 3.350937 1.084173 6.612273 3.867353 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681443 4.797782 7.083159 4.371900 5.362605 43 H 7.574299 8.336876 2.219293 8.914746 9.587475 44 H 5.783223 4.907155 7.943577 6.353978 5.546859 45 H 9.253747 9.553588 2.745247 10.621329 10.892340 46 H 7.341425 6.612919 2.665624 8.600313 7.974780 47 H 11.254611 11.183729 4.657330 12.621724 12.560739 48 H 9.765447 8.823608 4.628496 10.997389 10.153493 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065766 8.848585 0.000000 24 C 7.792463 2.540160 9.803153 0.000000 25 C 2.088318 7.661291 5.630081 7.918556 0.000000 26 C 8.851345 3.032191 11.106272 1.402987 9.050869 27 C 7.930158 3.775242 9.758734 1.402679 7.698322 28 C 9.879631 4.415258 12.209356 2.425239 9.864243 29 C 9.060606 4.958142 10.992467 2.425383 8.634769 30 C 9.979924 5.222076 12.164128 2.803843 9.679844 31 C 11.201540 6.627851 13.434244 4.233172 10.750040 32 H 4.947332 4.214904 4.833762 5.688160 6.037778 33 H 3.205688 3.820981 6.133926 4.623988 3.869279 34 H 2.649134 4.593436 5.115244 6.025274 4.136432 35 H 6.397498 4.862031 5.743174 4.889225 6.516801 36 H 6.149955 5.780858 4.329904 6.392615 6.577039 37 H 7.006399 4.633986 5.940662 5.357948 7.590261 38 H 3.680800 5.665394 5.137790 5.606108 3.147280 39 H 4.697099 7.280221 3.374801 7.422255 4.300536 40 H 5.026385 8.506836 2.162106 9.978848 6.313524 41 H 5.784520 9.435140 2.144341 9.843351 5.558583 42 H 1.081201 6.936450 5.155687 8.182334 3.147903 43 H 7.607421 1.080565 9.819369 2.949653 8.467676 44 H 3.133651 8.481638 6.222718 8.482707 1.081334 45 H 9.022561 2.737006 11.352020 2.164310 9.449598 46 H 7.310091 4.035909 8.850460 2.145745 6.970570 47 H 10.742348 5.077363 13.201392 3.408886 10.787303 48 H 9.372607 5.899551 11.143898 3.409092 8.716839 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810162 6.137402 8.077000 7.516403 8.392070 33 H 5.716585 4.913713 6.811552 6.150962 7.004326 34 H 7.061187 6.471638 8.276077 7.777714 8.598592 35 H 6.222078 4.681291 7.161953 5.866631 7.015290 36 H 7.683708 6.360600 8.741691 7.599531 8.710859 37 H 6.510990 5.556055 7.609440 6.806568 7.744236 38 H 6.936622 5.244696 7.785578 6.318017 7.521601 39 H 8.811546 7.019160 9.696229 8.094254 9.382624 40 H 11.148396 10.234078 12.384018 11.564589 12.581125 41 H 11.224393 9.493893 12.157796 10.573610 11.867263 42 H 9.172620 8.482772 10.281991 9.669722 10.513973 43 H 2.926497 4.321264 4.262382 5.322715 5.304161 44 H 9.613561 8.111449 10.314250 8.924671 10.002810 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320171 3.263550 0.000000 34 H 9.958596 2.611848 1.780344 0.000000 35 H 8.257356 3.059553 4.242085 4.737531 0.000000 36 H 9.989856 2.501010 4.711165 4.534435 1.776647 37 H 9.054044 2.479001 4.849975 4.878904 1.774639 38 H 8.686711 4.034336 2.585390 3.458180 3.474123 39 H 10.530987 4.299393 4.528266 4.585516 3.528659 40 H 13.938375 4.494637 6.149185 4.652194 6.463427 41 H 13.012013 5.787590 6.604600 6.125180 5.557259 42 H 11.782224 4.908984 3.592257 2.550534 6.832418 43 H 6.639456 5.148673 4.663677 5.376067 5.918430 44 H 10.974818 6.969641 4.762682 5.188528 7.113230 45 H 4.582564 6.843828 5.922661 7.083041 6.687692 46 H 4.600573 5.566137 4.424593 5.963788 3.823625 47 H 2.673619 8.956559 7.701427 9.117097 8.181595 48 H 2.675609 8.044556 6.641050 8.301241 6.083882 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812333 0.000000 39 H 3.136406 4.685587 2.431614 0.000000 40 H 4.968737 6.161683 6.061819 4.950633 0.000000 41 H 4.505099 6.273830 4.788152 2.502344 4.298725 42 H 6.416379 7.182850 4.510510 5.360221 4.660045 43 H 6.816813 5.595022 6.660494 8.341605 9.345368 44 H 7.260878 8.336726 3.672705 4.689559 7.132955 45 H 7.995319 6.722544 7.465045 9.317518 11.187409 46 H 5.528162 4.943574 4.332888 5.999820 9.475961 47 H 9.728101 8.523288 8.816493 10.754353 13.287969 48 H 7.844753 7.220334 6.403162 8.068170 11.905900 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601261 0.000000 44 H 5.831079 4.164493 9.289955 0.000000 45 H 11.663232 9.220784 2.266856 10.095133 0.000000 46 H 8.473819 7.927431 4.788899 7.359180 4.295808 47 H 13.209488 11.097299 4.713981 11.244179 2.455379 48 H 10.517003 10.072004 6.344100 8.886385 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702571680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2977 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2260 2126. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000024 -0.000000572 -0.000000870 2 9 0.000000149 -0.000001100 -0.000000307 3 9 -0.000000119 0.000000410 -0.000000066 4 8 -0.000000222 0.000000676 0.000000303 5 7 -0.000000386 -0.000000734 0.000001431 6 7 -0.000000314 0.000000154 -0.000000462 7 7 0.000000379 0.000000412 0.000002199 8 7 0.000000454 -0.000000242 0.000002766 9 7 -0.000000174 0.000001263 -0.000000033 10 6 0.000000034 -0.000000052 0.000000084 11 6 0.000000195 -0.000000191 -0.000000552 12 6 0.000000097 -0.000000711 0.000000552 13 6 -0.000000136 0.000000046 0.000000086 14 6 0.000000052 0.000000440 -0.000001286 15 6 0.000000171 -0.000001039 -0.000001000 16 6 0.000000219 -0.000000366 -0.000000339 17 6 0.000000002 0.000000768 0.000000344 18 6 0.000000214 -0.000000062 -0.000000664 19 6 0.000000062 -0.000000361 -0.000000147 20 6 -0.000000092 0.000000901 0.000000077 21 6 -0.000000026 -0.000000957 0.000001356 22 6 0.000000283 -0.000001796 -0.000000868 23 6 -0.000000066 0.000000281 0.000000072 24 6 0.000000108 -0.000000008 -0.000000562 25 6 -0.000001114 -0.000000214 0.000001648 26 6 0.000000093 -0.000000449 -0.000000716 27 6 -0.000000006 0.000000639 -0.000000223 28 6 0.000000068 -0.000000065 -0.000000578 29 6 -0.000000085 0.000000964 -0.000000155 30 6 -0.000000094 0.000000609 -0.000000250 31 6 -0.000000113 0.000001012 -0.000000137 32 1 0.000000218 -0.000000588 -0.000000931 33 1 0.000000022 -0.000000644 0.000000653 34 1 0.000000160 -0.000001100 0.000000289 35 1 -0.000000047 0.000000850 -0.000001068 36 1 0.000000054 0.000000603 -0.000001288 37 1 0.000000129 0.000000279 -0.000001817 38 1 -0.000000096 0.000000606 0.000000687 39 1 -0.000000187 0.000001234 0.000000264 40 1 0.000000131 -0.000000802 -0.000000308 41 1 -0.000000229 0.000001411 0.000000214 42 1 0.000000103 -0.000001378 0.000001372 43 1 0.000000386 -0.000001651 -0.000000840 44 1 -0.000000263 0.000000513 0.000002643 45 1 0.000000193 -0.000001053 -0.000000776 46 1 -0.000000134 0.000000906 -0.000000219 47 1 0.000000089 -0.000000380 -0.000000619 48 1 -0.000000185 0.000001536 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002766 RMS 0.000000746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000100 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= 2.68D-11 DEPred=-2.36D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.64069710D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414378D-03 Quartic linear search produced a step of -0.74489. Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.553640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730724 2.573142 2 9 0 -3.567919 -1.090241 1.752927 3 9 0 -7.014343 -1.105435 -1.411768 4 8 0 -0.869916 0.259125 -1.274020 5 7 0 -2.106316 2.040717 0.703486 6 7 0 1.543505 -1.027872 0.242234 7 7 0 -1.797467 2.734076 -0.414080 8 7 0 -3.462447 3.760852 0.708599 9 7 0 8.630863 0.988180 -1.660707 10 6 0 -1.555184 -0.221014 -0.146501 11 6 0 -0.890257 -1.574975 0.260693 12 6 0 -1.417057 0.802585 1.005381 13 6 0 -3.035682 -0.462142 -0.472677 14 6 0 -0.804274 -2.529800 -0.933114 15 6 0 0.472517 -1.397051 0.874959 16 6 0 -3.968320 -0.881659 0.476786 17 6 0 -3.517371 -0.273629 -1.770358 18 6 0 2.644714 -0.978631 1.067318 19 6 0 -5.305811 -1.104442 0.193770 20 6 0 -4.851171 -0.484632 -2.106001 21 6 0 -3.101102 2.664940 1.355270 22 6 0 2.396620 -1.327534 2.372474 23 6 0 -5.725531 -0.896835 -1.112153 24 6 0 3.938129 -0.566814 0.502323 25 6 0 -2.640851 3.753589 -0.366381 26 6 0 5.121918 -0.609001 1.254146 27 6 0 3.997753 -0.117087 -0.824967 28 6 0 6.328524 -0.209957 0.703444 29 6 0 5.199920 0.283643 -1.386351 30 6 0 6.375438 0.240831 -0.624075 31 6 0 7.618770 0.652815 -1.196246 32 1 0 -1.537148 -2.017062 1.025091 33 1 0 -0.355846 1.022714 1.147683 34 1 0 -1.831627 0.413286 1.935271 35 1 0 -0.144041 -2.117007 -1.697065 36 1 0 -1.793257 -2.690969 -1.369758 37 1 0 -0.407313 -3.496447 -0.612087 38 1 0 -1.048426 1.217799 -1.335565 39 1 0 -2.809542 0.040323 -2.529201 40 1 0 -5.992639 -1.428050 0.966588 41 1 0 -5.212711 -0.335076 -3.117057 42 1 0 -3.517959 2.295151 2.281813 43 1 0 3.079458 -1.364528 3.209126 44 1 0 -2.653868 4.514884 -1.134198 45 1 0 5.107766 -0.963831 2.279558 46 1 0 3.082837 -0.086480 -1.406074 47 1 0 7.238780 -0.247461 1.292399 48 1 0 5.236077 0.631693 -2.413295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622006 4.273455 6.295631 0.000000 5 N 5.083332 3.611164 6.201717 2.934840 0.000000 6 N 2.562674 5.330360 8.716564 3.127297 4.790635 7 N 5.942554 4.738758 6.553855 2.779430 1.350959 8 N 7.164013 4.963351 6.386914 4.786866 2.190430 9 N 9.355744 12.836783 15.786629 9.536553 11.044649 10 C 3.867709 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680096 2.961051 6.388486 2.406321 1.448858 13 C 5.016751 2.372994 4.138292 2.419280 2.917428 14 C 3.915054 4.113986 6.389278 2.810450 5.026271 15 C 1.751724 4.146093 7.833724 3.027071 4.300934 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256460 3.617036 3.612381 2.745759 3.669766 18 C 2.539318 6.251345 9.972929 4.400741 5.641021 19 C 6.530437 2.334833 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669565 21 C 5.965340 3.804921 6.098006 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146325 5.865754 23 C 7.491586 3.591850 1.339521 4.993941 5.002447 24 C 3.981113 7.627500 11.131509 5.191808 6.585970 25 C 7.083195 5.367831 6.620451 4.021356 2.089085 26 C 4.708440 8.717433 12.435528 6.561047 7.718264 27 C 4.974110 8.051830 11.071920 4.902794 6.652214 28 C 6.082935 9.990791 13.539132 7.479836 8.729952 29 C 6.292520 9.413693 12.293022 6.070925 7.799732 30 C 6.769716 10.309813 13.480323 7.274470 8.771668 31 C 8.195135 11.699482 14.739942 8.498167 10.005626 32 H 2.771165 2.347930 6.063746 3.303352 4.110104 33 H 3.289635 3.892083 7.444151 2.590749 2.073110 34 H 3.410928 2.304030 6.353718 3.353833 2.059436 35 H 4.378519 4.967861 6.950232 2.520291 5.186506 36 H 4.785725 3.932292 5.456686 3.092698 5.175442 37 H 3.819372 4.623045 7.071723 3.841416 5.939489 38 H 5.213676 4.605831 6.402763 0.977092 2.440094 39 H 6.464821 4.493321 4.499085 2.320669 3.866054 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354728 5.195418 2.597564 4.754969 5.467233 42 H 5.869559 3.426819 6.118106 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191316 6.690753 44 H 8.018318 6.370903 7.118902 4.616657 3.130240 45 H 4.440945 8.692573 12.672468 7.060893 7.972095 46 H 4.900067 7.430974 10.148465 3.970030 5.991871 47 H 6.784564 10.849291 14.532727 8.520216 9.639160 48 H 7.115454 9.891047 12.413438 6.222532 8.100026 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943265 2.255401 0.000000 9 N 7.610276 10.646703 12.631289 0.000000 10 C 3.225524 2.977055 4.497122 10.368728 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563409 2.426982 3.608746 10.397267 1.547147 13 C 4.669058 3.428180 4.405817 11.816223 1.535060 14 C 3.024781 5.381842 7.023775 10.095909 2.552081 15 C 1.297555 4.886784 6.489652 8.870036 2.556954 16 C 5.518751 4.310428 4.675741 12.915285 2.578404 17 C 5.498351 3.720733 4.735535 12.214081 2.547520 18 C 1.376899 5.975927 7.738785 6.866182 4.436945 19 C 6.849915 5.235664 5.228205 14.214395 3.868260 20 C 6.833827 4.748451 5.279646 13.569550 3.843523 21 C 6.037224 2.198828 1.322792 12.228927 3.601931 22 C 2.314201 6.469306 7.936550 7.777844 4.815223 23 C 7.395297 5.394489 5.489147 14.490005 4.333707 24 C 2.452437 6.680773 8.575533 5.396151 5.542295 25 C 6.382916 1.324001 1.353016 11.677941 4.126074 26 C 3.742253 7.863652 9.648034 4.833224 6.833449 27 C 2.826974 6.471672 8.546626 4.835885 5.595196 28 C 4.876280 8.714810 10.565532 3.510770 7.929399 29 C 4.212093 7.477523 9.566420 3.513263 6.886460 30 C 5.070274 8.547324 10.533307 2.592311 7.958400 31 C 6.465507 9.675172 11.665406 1.162981 9.275072 32 H 3.328931 4.971146 6.098462 10.937706 2.144468 33 H 2.938073 2.728761 4.164272 9.415370 2.158745 34 H 4.041636 3.302527 3.920523 11.078143 2.193748 35 H 2.791936 5.283264 7.165771 9.308192 2.826723 36 H 4.061821 5.508580 6.980814 11.058167 2.766535 37 H 3.260279 6.386795 7.984137 10.143969 3.501833 38 H 3.774996 1.925953 4.058722 9.687470 1.934130 39 H 5.269811 3.571322 4.975136 11.512410 2.705360 40 H 7.581444 6.068691 5.778680 15.052829 4.731482 41 H 7.577022 5.328196 5.871601 13.982722 4.713250 42 H 6.389113 3.228093 2.150899 12.839217 4.010022 43 H 3.357817 7.328750 8.678633 7.750394 5.835045 44 H 7.087640 2.103157 2.149015 11.834695 4.960986 45 H 4.105940 8.283263 9.911563 5.634558 7.129687 46 H 2.443907 5.723369 7.881278 5.656883 4.807895 47 H 5.843633 9.667233 11.442188 3.490778 8.910944 48 H 4.841599 7.608391 9.757160 3.495431 7.210179 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162572 3.102424 1.395453 3.836062 4.488342 17 C 3.566567 3.643389 1.396974 3.626593 4.917213 18 C 3.674546 4.435600 5.908066 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854415 5.825694 20 C 4.741195 4.809445 2.442182 4.683561 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431503 22 C 3.914640 4.577169 6.193036 4.755847 2.439171 23 C 5.071929 5.092635 2.798781 5.188198 6.527989 24 C 4.938430 5.550346 7.042416 5.329558 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694225 8.339659 6.602524 4.730933 27 C 5.215049 5.789312 7.050701 5.375160 4.117687 28 C 7.360034 7.817316 9.441145 7.677031 5.977577 29 C 6.577041 7.055073 8.319623 6.646144 5.503325 30 C 7.541239 7.980831 9.438553 7.701959 6.306682 31 C 8.915675 9.301385 10.737040 9.008105 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141396 2.572125 34 H 2.764701 1.090008 2.830961 4.236135 3.116193 35 H 2.164129 4.177057 3.549549 1.090838 2.741129 36 H 2.172377 4.241195 2.704819 1.093033 3.441906 37 H 2.164955 4.702920 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777046 3.746615 39 H 3.751847 3.874704 2.129061 3.629618 4.942294 40 H 5.153075 5.090500 3.427544 5.633991 6.465880 41 H 5.624070 5.718021 3.427586 5.387090 7.027504 42 H 5.095843 2.875903 3.927145 6.401561 5.615647 43 H 4.949361 5.456328 7.194784 5.796497 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358112 6.878740 8.610588 6.908381 4.862726 46 H 4.558421 5.182142 6.200696 4.615532 3.706006 47 H 8.301081 8.724018 10.427184 8.651746 6.875909 48 H 7.039287 7.482028 8.566474 6.976519 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310222 6.809767 4.518635 4.996293 22 C 6.656193 7.297195 1.373577 8.007744 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799713 1.470285 9.264701 9.168528 25 C 4.894756 4.354070 7.237859 5.569223 5.086680 26 C 9.127489 9.159553 2.511587 10.493206 10.524664 27 C 8.107864 7.575972 2.480669 9.411110 8.948720 28 C 10.321219 10.152113 3.780704 11.679795 11.530568 29 C 9.427928 8.743521 3.760706 10.714193 10.106065 30 C 10.462563 9.972276 4.273898 11.786866 11.347209 31 C 11.807384 11.189349 5.703208 13.117351 12.554715 32 H 2.738682 3.843875 4.309070 3.965702 4.809868 33 H 4.138443 4.493407 3.607659 5.471461 5.750347 34 H 2.893013 4.128592 4.767431 4.172084 5.124040 35 H 4.569117 3.844837 4.088382 5.589670 4.998895 36 H 3.378495 2.996094 5.344813 4.159294 3.841981 37 H 4.550113 4.626078 4.298216 5.510569 5.572313 38 H 4.027173 2.917034 4.923153 5.084977 4.237063 39 H 3.350937 1.084173 6.612271 3.867353 2.150098 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681449 4.797783 7.083161 4.371907 5.362607 43 H 7.574300 8.336874 2.219292 8.914749 9.587474 44 H 5.783229 4.907158 7.943573 6.353985 5.546864 45 H 9.253760 9.553595 2.745245 10.621340 10.892345 46 H 7.341409 6.612901 2.665625 8.600300 7.974766 47 H 11.254623 11.183736 4.657330 12.621734 12.560744 48 H 9.765436 8.823595 4.628496 10.997379 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792466 2.540159 9.803152 0.000000 25 C 2.088318 7.661283 5.630086 7.918555 0.000000 26 C 8.851382 3.032192 11.106276 1.402987 9.050905 27 C 7.930123 3.775240 9.758726 1.402678 7.698279 28 C 9.879664 4.415258 12.209359 2.425239 9.864275 29 C 9.060575 4.958139 10.992461 2.425382 8.634730 30 C 9.979926 5.222074 12.164126 2.803843 9.679843 31 C 11.201542 6.627849 13.434242 4.233172 10.750038 32 H 4.947333 4.214904 4.833765 5.688160 6.037779 33 H 3.205687 3.820975 6.133926 4.623994 3.869279 34 H 2.649134 4.593438 5.115243 6.025282 4.136432 35 H 6.397498 4.862034 5.743168 4.889225 6.516800 36 H 6.149959 5.780859 4.329903 6.392614 6.577045 37 H 7.006402 4.633986 5.940664 5.357941 7.590262 38 H 3.680800 5.665388 5.137791 5.606105 3.147280 39 H 4.697099 7.280218 3.374801 7.422252 4.300535 40 H 5.026393 8.506838 2.162106 9.978850 6.313531 41 H 5.784522 9.435139 2.144341 9.843348 5.558585 42 H 1.081201 6.936448 5.155691 8.182339 3.147903 43 H 7.607412 1.080565 9.819370 2.949652 8.467663 44 H 3.133651 8.481629 6.222725 8.482705 1.081334 45 H 9.022627 2.737010 11.352027 2.164310 9.449662 46 H 7.310023 4.035905 8.850447 2.145746 6.970488 47 H 10.742402 5.077365 13.201399 3.408886 10.787357 48 H 9.372552 5.899548 11.143887 3.409092 8.716771 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720533 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716619 4.913687 6.811581 6.150942 7.004331 34 H 7.061217 6.471621 8.276104 7.777700 8.598599 35 H 6.222061 4.681313 7.161939 5.866649 7.015291 36 H 7.683691 6.360618 8.741677 7.599546 8.710859 37 H 6.510957 5.556077 7.609411 6.806587 7.744230 38 H 6.936638 5.244669 7.785592 6.317994 7.521599 39 H 8.811549 7.019149 9.696230 8.094244 9.382620 40 H 11.148404 10.234072 12.384025 11.564584 12.581125 41 H 11.224394 9.493885 12.157796 10.573601 11.867259 42 H 9.172658 8.482741 10.282025 9.669695 10.513977 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613596 8.111402 10.314282 8.924627 10.002806 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320177 3.263547 0.000000 34 H 9.958603 2.611846 1.780344 0.000000 35 H 8.257358 3.059554 4.242087 4.737531 0.000000 36 H 9.989857 2.501009 4.711168 4.534434 1.776647 37 H 9.054039 2.479003 4.849974 4.878905 1.774639 38 H 8.686709 4.034336 2.585391 3.458181 3.474122 39 H 10.530983 4.299397 4.528266 4.585513 3.528657 40 H 13.938376 4.494637 6.149185 4.652193 6.463421 41 H 13.012008 5.787593 6.604600 6.125178 5.557255 42 H 11.782228 4.908985 3.592255 2.550533 6.832417 43 H 6.639452 5.148675 4.663666 5.376066 5.918435 44 H 10.974813 6.969642 4.762682 5.188528 7.113229 45 H 4.582565 6.843819 5.922716 7.083089 6.687661 46 H 4.600573 5.566145 4.424537 5.963749 3.823670 47 H 2.673619 8.956553 7.701470 9.117135 8.181573 48 H 2.675608 8.044561 6.641014 8.301214 6.083914 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979247 4.812334 0.000000 39 H 3.136415 4.685591 2.431614 0.000000 40 H 4.968731 6.161684 6.061821 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502343 4.298725 42 H 6.416382 7.182852 4.510510 5.360220 4.660052 43 H 6.816815 5.595025 6.660485 8.341602 9.345371 44 H 7.260886 8.336727 3.672705 4.689559 7.132963 45 H 7.995288 6.722488 7.465074 9.317524 11.187421 46 H 5.528198 4.943626 4.332834 5.999802 9.475949 47 H 9.728078 8.523246 8.816517 10.754358 13.287980 48 H 7.844781 7.220370 6.403125 8.068156 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480479 7.601254 0.000000 44 H 5.831082 4.164493 9.289940 0.000000 45 H 11.663234 9.220851 2.266867 10.095197 0.000000 46 H 8.473806 7.927369 4.788892 7.359093 4.295808 47 H 13.209490 11.097353 4.713984 11.244233 2.455380 48 H 10.516991 10.071955 6.344093 8.886310 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703958969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3528. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3528. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2823 2595. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000166 -0.000001143 -0.000001011 2 9 0.000000140 -0.000001109 -0.000000317 3 9 -0.000000067 0.000000407 -0.000000030 4 8 -0.000000097 0.000000626 0.000000212 5 7 -0.000000092 -0.000000588 0.000001484 6 7 0.000000038 0.000000138 -0.000000655 7 7 -0.000000059 0.000000166 0.000001692 8 7 -0.000000018 -0.000000495 0.000002395 9 7 -0.000000131 0.000001303 -0.000000057 10 6 -0.000000022 -0.000000052 0.000000134 11 6 0.000000097 -0.000000211 -0.000000679 12 6 0.000000028 -0.000000611 0.000000598 13 6 -0.000000069 0.000000134 -0.000000152 14 6 0.000000078 0.000000403 -0.000001292 15 6 0.000000094 -0.000000657 -0.000000609 16 6 -0.000000002 -0.000000450 -0.000000107 17 6 -0.000000033 0.000000757 0.000000280 18 6 0.000000021 -0.000000433 -0.000000729 19 6 0.000000201 -0.000000358 -0.000000040 20 6 -0.000000165 0.000000884 0.000000150 21 6 -0.000000006 -0.000000984 0.000001578 22 6 0.000000289 -0.000001352 -0.000000754 23 6 -0.000000043 0.000000343 -0.000000134 24 6 0.000000116 -0.000000051 -0.000000538 25 6 -0.000000452 0.000000144 0.000002122 26 6 0.000000178 -0.000000398 -0.000000595 27 6 -0.000000026 0.000000601 -0.000000400 28 6 0.000000071 -0.000000092 -0.000000505 29 6 -0.000000053 0.000000976 -0.000000130 30 6 -0.000000024 0.000000667 -0.000000357 31 6 -0.000000294 0.000000902 -0.000000039 32 1 0.000000207 -0.000000589 -0.000000942 33 1 0.000000032 -0.000000637 0.000000627 34 1 0.000000148 -0.000001130 0.000000348 35 1 -0.000000028 0.000000882 -0.000001068 36 1 0.000000051 0.000000653 -0.000001252 37 1 0.000000093 0.000000316 -0.000001779 38 1 -0.000000165 0.000000637 0.000000783 39 1 -0.000000178 0.000001206 0.000000276 40 1 0.000000104 -0.000000810 -0.000000307 41 1 -0.000000223 0.000001411 0.000000220 42 1 0.000000090 -0.000001350 0.000001444 43 1 0.000000318 -0.000001605 -0.000000884 44 1 -0.000000273 0.000000488 0.000002623 45 1 0.000000194 -0.000000987 -0.000000826 46 1 -0.000000103 0.000000893 -0.000000203 47 1 0.000000086 -0.000000365 -0.000000604 48 1 -0.000000218 0.000001519 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 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= -3.87D-11 DEPred=-3.55D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.09913157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. 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 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 0.00000 0.00000 -0.00000 -0.00000 -3.12863 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 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=-4.835842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730741 2.573135 2 9 0 -3.567918 -1.090236 1.752929 3 9 0 -7.014347 -1.105425 -1.411760 4 8 0 -0.869918 0.259120 -1.274025 5 7 0 -2.106308 2.040715 0.703485 6 7 0 1.543502 -1.027869 0.242233 7 7 0 -1.797461 2.734074 -0.414083 8 7 0 -3.462434 3.760854 0.708602 9 7 0 8.630858 0.988195 -1.660700 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890258 -1.574979 0.260689 12 6 0 -1.417051 0.802581 1.005377 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804276 -2.529804 -0.933118 15 6 0 0.472516 -1.397057 0.874956 16 6 0 -3.968321 -0.881655 0.476789 17 6 0 -3.517374 -0.273630 -1.770357 18 6 0 2.644712 -0.978636 1.067316 19 6 0 -5.305812 -1.104434 0.193775 20 6 0 -4.851175 -0.484629 -2.105998 21 6 0 -3.101091 2.664940 1.355272 22 6 0 2.396620 -1.327553 2.372469 23 6 0 -5.725535 -0.896828 -1.112148 24 6 0 3.938127 -0.566813 0.502323 25 6 0 -2.640844 3.753589 -0.366381 26 6 0 5.121912 -0.608982 1.254154 27 6 0 3.997754 -0.117100 -0.824971 28 6 0 6.328518 -0.209934 0.703453 29 6 0 5.199920 0.283633 -1.386354 30 6 0 6.375435 0.240839 -0.624071 31 6 0 7.618766 0.652826 -1.196240 32 1 0 -1.537150 -2.017065 1.025086 33 1 0 -0.355839 1.022708 1.147676 34 1 0 -1.831618 0.413284 1.935268 35 1 0 -0.144039 -2.117013 -1.697068 36 1 0 -1.793258 -2.690969 -1.369766 37 1 0 -0.407320 -3.496452 -0.612090 38 1 0 -1.048427 1.217794 -1.335571 39 1 0 -2.809545 0.040319 -2.529202 40 1 0 -5.992641 -1.428040 0.966594 41 1 0 -5.212717 -0.335074 -3.117054 42 1 0 -3.517944 2.295152 2.281816 43 1 0 3.079459 -1.364559 3.209119 44 1 0 -2.653861 4.514883 -1.134199 45 1 0 5.107757 -0.963798 2.279570 46 1 0 3.082840 -0.086506 -1.406083 47 1 0 7.238771 -0.247423 1.292413 48 1 0 5.236080 0.631672 -2.413301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083337 3.611162 6.201718 2.934841 0.000000 6 N 2.562674 5.330357 8.716564 3.127295 4.790624 7 N 5.942561 4.738756 6.553855 2.779431 1.350959 8 N 7.164018 4.963348 6.386916 4.786867 2.190430 9 N 9.355744 12.836778 15.786630 9.536552 11.044633 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365692 2.391585 3.840325 12 C 3.680100 2.961051 6.388487 2.406321 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917428 14 C 3.915050 4.113991 6.389283 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300932 16 C 5.226465 1.353649 3.590956 3.737221 3.472568 17 C 6.256460 3.617036 3.612382 2.745758 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641015 19 C 6.530436 2.334832 2.344533 4.867327 4.515373 20 C 7.399078 4.111548 2.355137 4.134700 4.669566 21 C 5.965343 3.804918 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865757 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627496 11.131510 5.191808 6.585960 25 C 7.083202 5.367828 6.620450 4.021357 2.089085 26 C 4.708440 8.717426 12.435527 6.561045 7.718244 27 C 4.974110 8.051829 11.071923 4.902797 6.652211 28 C 6.082935 9.990784 13.539131 7.479833 8.729932 29 C 6.292520 9.413692 12.293024 6.070927 7.799726 30 C 6.769716 10.309808 13.480324 7.274470 8.771654 31 C 8.195134 11.699477 14.739942 8.498165 10.005612 32 H 2.771163 2.347933 6.063745 3.303351 4.110103 33 H 3.289642 3.892083 7.444151 2.590749 2.073110 34 H 3.410929 2.304030 6.353719 3.353833 2.059437 35 H 4.378514 4.967867 6.950241 2.520292 5.186507 36 H 4.785723 3.932300 5.456691 3.092692 5.175442 37 H 3.819366 4.623048 7.071724 3.841416 5.939488 38 H 5.213682 4.605830 6.402762 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320667 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754968 5.467235 42 H 5.869561 3.426817 6.118109 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690761 44 H 8.018325 6.370900 7.118900 4.616658 3.130240 45 H 4.440945 8.692564 12.672466 7.060890 7.972069 46 H 4.900067 7.430977 10.148469 3.970037 5.991879 47 H 6.784564 10.849282 14.532725 8.520213 9.639135 48 H 7.115455 9.891047 12.413442 6.222536 8.100026 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646690 12.631269 0.000000 10 C 3.225520 2.977055 4.497123 10.368723 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397254 1.547147 13 C 4.669056 3.428181 4.405818 11.816221 1.535060 14 C 3.024784 5.381842 7.023776 10.095913 2.552082 15 C 1.297555 4.886784 6.489650 8.870035 2.556954 16 C 5.518749 4.310427 4.675741 12.915282 2.578405 17 C 5.498350 3.720734 4.735538 12.214081 2.547520 18 C 1.376898 5.975923 7.738778 6.866182 4.436943 19 C 6.849913 5.235663 5.228205 14.214393 3.868260 20 C 6.833827 4.748452 5.279650 13.569551 3.843523 21 C 6.037212 2.198828 1.322792 12.228908 3.601931 22 C 2.314201 6.469313 7.936553 7.777844 4.815226 23 C 7.395297 5.394489 5.489149 14.490005 4.333707 24 C 2.452437 6.680765 8.575521 5.396151 5.542293 25 C 6.382907 1.324002 1.353016 11.677926 4.126075 26 C 3.742254 7.863635 9.648010 4.833224 6.833444 27 C 2.826973 6.471672 8.546624 4.835885 5.595196 28 C 4.876281 8.714792 10.565507 3.510769 7.929394 29 C 4.212093 7.477521 9.566415 3.513262 6.886459 30 C 5.070274 8.547312 10.533290 2.592311 7.958397 31 C 6.465507 9.675159 11.665388 1.162981 9.275068 32 H 3.328931 4.971146 6.098462 10.937706 2.144467 33 H 2.938059 2.728761 4.164272 9.415355 2.158745 34 H 4.041624 3.302527 3.920523 11.078128 2.193748 35 H 2.791937 5.283267 7.165774 9.308193 2.826726 36 H 4.061823 5.508578 6.980815 11.058169 2.766534 37 H 3.260288 6.386795 7.984137 10.143979 3.501833 38 H 3.774991 1.925954 4.058723 9.687466 1.934129 39 H 5.269810 3.571325 4.975141 11.512410 2.705359 40 H 7.581443 6.068690 5.778679 15.052827 4.731482 41 H 7.577022 5.328198 5.871606 13.982724 4.713250 42 H 6.389101 3.228093 2.150899 12.839197 4.010022 43 H 3.357817 7.328761 8.678641 7.750394 5.835050 44 H 7.087632 2.103157 2.149015 11.834679 4.960986 45 H 4.105943 8.283240 9.911532 5.634558 7.129680 46 H 2.443905 5.723380 7.881288 5.656883 4.807899 47 H 5.843635 9.667210 11.442155 3.490778 8.910938 48 H 4.841597 7.608395 9.757162 3.495431 7.210180 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836067 4.488342 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825694 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622749 6.123516 5.431499 22 C 3.914640 4.577172 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643705 3.476757 4.235514 6.570783 6.145167 26 C 6.169790 6.694208 8.339656 6.602531 4.730934 27 C 5.215048 5.789309 7.050702 5.375158 4.117687 28 C 7.360035 7.817300 9.441141 7.677038 5.977577 29 C 6.577040 7.055068 8.319624 6.646143 5.503325 30 C 7.541239 7.980820 9.438551 7.701962 6.306682 31 C 8.915675 9.301373 10.737038 9.008108 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751845 3.874704 2.129061 3.629617 4.942293 40 H 5.153077 5.090501 3.427544 5.633997 6.465880 41 H 5.624070 5.718022 3.427586 5.387092 7.027504 42 H 5.095842 2.875903 3.927146 6.401562 5.615642 43 H 4.949361 5.456334 7.194786 5.796492 3.499361 44 H 6.491720 4.459672 5.035293 7.286221 6.982978 45 H 6.358114 6.878719 8.610583 6.908392 4.862727 46 H 4.558420 5.182146 6.200700 4.615525 3.706005 47 H 8.301083 8.723998 10.427179 8.651755 6.875910 48 H 7.039286 7.482026 8.566476 6.976516 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755284 4.310225 6.809758 4.518634 4.996295 22 C 6.656193 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264699 9.168529 25 C 4.894753 4.354071 7.237855 5.569220 5.086680 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107865 7.575975 2.480669 9.411111 8.948723 28 C 10.321215 10.152111 3.780705 11.679792 11.530568 29 C 9.427929 8.743524 3.760706 10.714194 10.106068 30 C 10.462560 9.972277 4.273898 11.786864 11.347210 31 C 11.807381 11.189349 5.703207 13.117349 12.554716 32 H 2.738683 3.843873 4.309070 3.965702 4.809866 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893014 4.128593 4.767422 4.172085 5.124042 35 H 4.569124 3.844843 4.088380 5.589678 4.998903 36 H 3.378502 2.996093 5.344813 4.159301 3.841982 37 H 4.550115 4.626078 4.298221 5.510571 5.572314 38 H 4.027172 2.917033 4.923154 5.084975 4.237062 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797786 7.083151 4.371908 5.362611 43 H 7.574301 8.336876 2.219293 8.914748 9.587476 44 H 5.783226 4.907159 7.943570 6.353982 5.546864 45 H 9.253754 9.553592 2.745246 10.621335 10.892343 46 H 7.341413 6.612906 2.665625 8.600303 7.974771 47 H 11.254617 11.183733 4.657330 12.621729 12.560742 48 H 9.765438 8.823599 4.628496 10.997381 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792453 2.540160 9.803152 0.000000 25 C 2.088318 7.661289 5.630085 7.918546 0.000000 26 C 8.851359 3.032191 11.106274 1.402987 9.050886 27 C 7.930119 3.775241 9.758728 1.402679 7.698280 28 C 9.879640 4.415258 12.209357 2.425239 9.864254 29 C 9.060569 4.958140 10.992463 2.425382 8.634727 30 C 9.979909 5.222075 12.164126 2.803843 9.679830 31 C 11.201524 6.627849 13.434242 4.233172 10.750023 32 H 4.947333 4.214904 4.833764 5.688160 6.037778 33 H 3.205687 3.820979 6.133926 4.623981 3.869280 34 H 2.649134 4.593436 5.115244 6.025270 4.136433 35 H 6.397500 4.862028 5.743177 4.889225 6.516804 36 H 6.149960 5.780856 4.329908 6.392615 6.577043 37 H 7.006402 4.633983 5.940665 5.357949 7.590263 38 H 3.680800 5.665395 5.137790 5.606103 3.147281 39 H 4.697102 7.280220 3.374801 7.422252 4.300538 40 H 5.026392 8.506838 2.162106 9.978848 6.313528 41 H 5.784526 9.435141 2.144341 9.843350 5.558587 42 H 1.081200 6.936447 5.155694 8.182325 3.147902 43 H 7.607418 1.080565 9.819370 2.949653 8.467674 44 H 3.133651 8.481636 6.222723 8.482697 1.081334 45 H 9.022597 2.737008 11.352024 2.164310 9.449636 46 H 7.310030 4.035907 8.850451 2.145746 6.970500 47 H 10.742371 5.077364 13.201396 3.408886 10.787330 48 H 9.372552 5.899549 11.143891 3.409092 8.716776 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716599 4.913682 6.811561 6.150935 7.004317 34 H 7.061198 6.471615 8.276085 7.777693 8.598585 35 H 6.222066 4.681309 7.161944 5.866647 7.015292 36 H 7.683697 6.360615 8.741682 7.599544 8.710861 37 H 6.510972 5.556079 7.609426 6.806590 7.744240 38 H 6.936631 5.244673 7.785585 6.317996 7.521595 39 H 8.811548 7.019152 9.696230 8.094247 9.382621 40 H 11.148400 10.234073 12.384021 11.564584 12.581123 41 H 11.224394 9.493889 12.157797 10.573605 11.867261 42 H 9.172633 8.482736 10.281999 9.669686 10.513959 43 H 2.926499 4.321261 4.262382 5.322711 5.304158 44 H 9.613577 8.111404 10.314262 8.924625 10.002793 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320161 3.263548 0.000000 34 H 9.958589 2.611846 1.780343 0.000000 35 H 8.257359 3.059554 4.242084 4.737530 0.000000 36 H 9.989859 2.501011 4.711165 4.534435 1.776647 37 H 9.054049 2.479001 4.849973 4.878903 1.774639 38 H 8.686705 4.034336 2.585391 3.458180 3.474124 39 H 10.530984 4.299394 4.528266 4.585514 3.528662 40 H 13.938374 4.494639 6.149186 4.652194 6.463430 41 H 13.012011 5.787591 6.604601 6.125179 5.557262 42 H 11.782208 4.908985 3.592255 2.550534 6.832420 43 H 6.639453 5.148673 4.663675 5.376067 5.918428 44 H 10.974799 6.969642 4.762683 5.188529 7.113233 45 H 4.582564 6.843821 5.922692 7.083066 6.687669 46 H 4.600573 5.566143 4.424540 5.963750 3.823660 47 H 2.673619 8.956555 7.701447 9.117113 8.181580 48 H 2.675608 8.044560 6.641011 8.301211 6.083908 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812334 0.000000 39 H 3.136409 4.685590 2.431613 0.000000 40 H 4.968741 6.161687 6.061819 4.950633 0.000000 41 H 4.505103 6.273834 4.788151 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360224 4.660053 43 H 6.816811 5.595019 6.660495 8.341605 9.345370 44 H 7.260883 8.336728 3.672706 4.689562 7.132960 45 H 7.995297 6.722508 7.465064 9.317522 11.187416 46 H 5.528189 4.943619 4.332844 5.999807 9.475952 47 H 9.728086 8.523264 8.816507 10.754357 13.287975 48 H 7.844775 7.220369 6.403129 8.068160 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480481 7.601257 0.000000 44 H 5.831084 4.164493 9.289952 0.000000 45 H 11.663234 9.220818 2.266862 10.095171 0.000000 46 H 8.473811 7.927374 4.788895 7.359107 4.295808 47 H 13.209490 11.097321 4.713982 11.244206 2.455380 48 H 10.516997 10.071953 6.344096 8.886316 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705604726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1452 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2317 1078. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000001645 -0.000000911 2 9 0.000000216 -0.000001121 -0.000000186 3 9 -0.000000077 0.000000417 -0.000000062 4 8 -0.000000086 0.000000620 0.000000306 5 7 -0.000000202 -0.000000301 0.000001386 6 7 -0.000000094 -0.000000352 -0.000000523 7 7 -0.000000150 -0.000000012 0.000001371 8 7 -0.000000263 -0.000000895 0.000002321 9 7 -0.000000259 0.000001238 0.000000017 10 6 -0.000000034 -0.000000007 -0.000000054 11 6 0.000000144 -0.000000202 -0.000000726 12 6 0.000000064 -0.000000648 0.000000506 13 6 -0.000000017 0.000000104 0.000000098 14 6 0.000000021 0.000000504 -0.000001188 15 6 0.000000248 -0.000000092 -0.000000878 16 6 0.000000159 -0.000000424 -0.000000276 17 6 -0.000000185 0.000000773 0.000000102 18 6 0.000000114 -0.000000489 -0.000000730 19 6 -0.000000065 -0.000000370 -0.000000239 20 6 -0.000000064 0.000000893 0.000000139 21 6 -0.000000057 -0.000000657 0.000001718 22 6 0.000000166 -0.000000953 -0.000000750 23 6 0.000000019 0.000000311 0.000000032 24 6 0.000000085 -0.000000143 -0.000000528 25 6 0.000000039 0.000000190 0.000002415 26 6 0.000000135 -0.000000429 -0.000000623 27 6 -0.000000084 0.000000616 -0.000000303 28 6 0.000000037 -0.000000095 -0.000000581 29 6 -0.000000101 0.000000995 -0.000000159 30 6 -0.000000108 0.000000575 -0.000000199 31 6 0.000000067 0.000001074 -0.000000244 32 1 0.000000135 -0.000000661 -0.000000912 33 1 0.000000040 -0.000000619 0.000000610 34 1 0.000000081 -0.000001114 0.000000449 35 1 -0.000000031 0.000000884 -0.000001057 36 1 0.000000014 0.000000631 -0.000001265 37 1 0.000000126 0.000000298 -0.000001804 38 1 -0.000000150 0.000000705 0.000000753 39 1 -0.000000213 0.000001209 0.000000281 40 1 0.000000148 -0.000000805 -0.000000270 41 1 -0.000000197 0.000001409 0.000000268 42 1 0.000000065 -0.000001396 0.000001505 43 1 0.000000298 -0.000001545 -0.000000861 44 1 -0.000000304 0.000000460 0.000002645 45 1 0.000000202 -0.000001002 -0.000000823 46 1 -0.000000118 0.000000908 -0.000000202 47 1 0.000000111 -0.000000384 -0.000000594 48 1 -0.000000203 0.000001547 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000050 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= 5.00D-12 DEPred=-4.84D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.55488403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 1.09354 -0.00000 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-0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.752789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730715 2.573149 2 9 0 -3.567921 -1.090236 1.752929 3 9 0 -7.014338 -1.105447 -1.411774 4 8 0 -0.869914 0.259125 -1.274016 5 7 0 -2.106322 2.040721 0.703481 6 7 0 1.543505 -1.027868 0.242239 7 7 0 -1.797469 2.734078 -0.414085 8 7 0 -3.462458 3.760851 0.708583 9 7 0 8.630864 0.988174 -1.660712 10 6 0 -1.555184 -0.221011 -0.146498 11 6 0 -0.890256 -1.574971 0.260702 12 6 0 -1.417061 0.802591 1.005381 13 6 0 -3.035681 -0.462142 -0.472676 14 6 0 -0.804273 -2.529800 -0.933101 15 6 0 0.472518 -1.397043 0.874967 16 6 0 -3.968320 -0.881659 0.476786 17 6 0 -3.517367 -0.273634 -1.770359 18 6 0 2.644716 -0.978628 1.067321 19 6 0 -5.305810 -1.104446 0.193768 20 6 0 -4.851166 -0.484641 -2.106004 21 6 0 -3.101113 2.664942 1.355259 22 6 0 2.396624 -1.327526 2.372479 23 6 0 -5.725528 -0.896843 -1.112157 24 6 0 3.938131 -0.566814 0.502323 25 6 0 -2.640857 3.753589 -0.366392 26 6 0 5.121927 -0.609041 1.254133 27 6 0 3.997747 -0.117051 -0.824955 28 6 0 6.328533 -0.209998 0.703428 29 6 0 5.199913 0.283679 -1.386340 30 6 0 6.375439 0.240828 -0.624077 31 6 0 7.618771 0.652811 -1.196250 32 1 0 -1.537146 -2.017055 1.025101 33 1 0 -0.355851 1.022723 1.147685 34 1 0 -1.831632 0.413295 1.935272 35 1 0 -0.144040 -2.117010 -1.697054 36 1 0 -1.793255 -2.690971 -1.369745 37 1 0 -0.407311 -3.496445 -0.612071 38 1 0 -1.048424 1.217799 -1.335565 39 1 0 -2.809538 0.040317 -2.529201 40 1 0 -5.992639 -1.428053 0.966585 41 1 0 -5.212705 -0.335088 -3.117061 42 1 0 -3.517973 2.295153 2.281800 43 1 0 3.079462 -1.364517 3.209130 44 1 0 -2.653872 4.514882 -1.134211 45 1 0 5.107781 -0.963903 2.279533 46 1 0 3.082825 -0.086414 -1.406051 47 1 0 7.238796 -0.247533 1.292372 48 1 0 5.236065 0.631758 -2.413273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743749 4.679035 0.000000 4 O 4.622007 4.273454 6.295632 0.000000 5 N 5.083339 3.611164 6.201717 2.934840 0.000000 6 N 2.562674 5.330361 8.716562 3.127295 4.790639 7 N 5.942558 4.738759 6.553858 2.779430 1.350959 8 N 7.164021 4.963349 6.386910 4.786865 2.190429 9 N 9.355744 12.836786 15.786626 9.536552 11.044656 10 C 3.867712 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680102 2.961051 6.388486 2.406321 1.448859 13 C 5.016754 2.372994 4.138292 2.419280 2.917427 14 C 3.915052 4.113982 6.389274 2.810451 5.026271 15 C 1.751725 4.146094 7.833724 3.027069 4.300936 16 C 5.226470 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612381 2.745759 3.669765 18 C 2.539318 6.251349 9.972929 4.400741 5.641029 19 C 6.530442 2.334833 2.344533 4.867328 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669564 21 C 5.965348 3.804920 6.098002 4.204675 1.343158 22 C 1.713465 6.001328 10.145743 5.146325 5.865762 23 C 7.491590 3.591850 1.339521 4.993941 5.002447 24 C 3.981113 7.627503 11.131509 5.191807 6.585979 25 C 7.083200 5.367832 6.620452 4.021355 2.089085 26 C 4.708441 8.717442 12.435530 6.561053 7.718293 27 C 4.974109 8.051826 11.071915 4.902784 6.652199 28 C 6.082935 9.990800 13.539133 7.479841 8.729978 29 C 6.292519 9.413690 12.293017 6.070917 7.799720 30 C 6.769715 10.309816 13.480321 7.274469 8.771676 31 C 8.195134 11.699485 14.739939 8.498166 10.005634 32 H 2.771165 2.347929 6.063746 3.303352 4.110103 33 H 3.289640 3.892083 7.444151 2.590749 2.073110 34 H 3.410935 2.304030 6.353718 3.353833 2.059436 35 H 4.378518 4.967857 6.950226 2.520292 5.186506 36 H 4.785724 3.932287 5.456680 3.092700 5.175441 37 H 3.819368 4.623042 7.071718 3.841417 5.939488 38 H 5.213677 4.605831 6.402765 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320669 3.866053 40 H 6.931590 2.571326 2.608551 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467232 42 H 5.869570 3.426815 6.118099 4.878674 2.132741 43 H 2.448619 6.810540 11.104264 6.191316 6.690761 44 H 8.018323 6.370904 7.118904 4.616657 3.130239 45 H 4.440945 8.692587 12.672472 7.060903 7.972138 46 H 4.900066 7.430964 10.148456 3.970010 5.991834 47 H 6.784565 10.849303 14.532730 8.520225 9.639197 48 H 7.115454 9.891040 12.413431 6.222519 8.099999 6 7 8 9 10 6 N 0.000000 7 N 5.073964 0.000000 8 N 6.943269 2.255402 0.000000 9 N 7.610276 10.646708 12.631300 0.000000 10 C 3.225524 2.977055 4.497120 10.368729 0.000000 11 C 2.494565 4.454916 5.940355 10.045559 1.562417 12 C 3.563414 2.426982 3.608746 10.397273 1.547147 13 C 4.669057 3.428181 4.405813 11.816222 1.535060 14 C 3.024779 5.381843 7.023772 10.095909 2.552081 15 C 1.297555 4.886785 6.489654 8.870036 2.556955 16 C 5.518751 4.310430 4.675738 12.915286 2.578404 17 C 5.498349 3.720734 4.735530 12.214078 2.547520 18 C 1.376899 5.975932 7.738794 6.866181 4.436946 19 C 6.849914 5.235667 5.228202 14.214395 3.868260 20 C 6.833825 4.748453 5.279641 13.569547 3.843523 21 C 6.037229 2.198828 1.322792 12.228938 3.601929 22 C 2.314201 6.469311 7.936560 7.777843 4.815226 23 C 7.395296 5.394492 5.489143 14.490003 4.333707 24 C 2.452437 6.680779 8.575544 5.396151 5.542297 25 C 6.382918 1.324001 1.353017 11.677948 4.126074 26 C 3.742252 7.863679 9.648070 4.833224 6.833457 27 C 2.826976 6.471652 8.546609 4.835885 5.595190 28 C 4.876279 8.714835 10.565566 3.510769 7.929407 29 C 4.212095 7.477506 9.566406 3.513263 6.886454 30 C 5.070274 8.547329 10.533318 2.592311 7.958402 31 C 6.465507 9.675176 11.665417 1.162981 9.275073 32 H 3.328930 4.971146 6.098459 10.937707 2.144468 33 H 2.938079 2.728759 4.164273 9.415377 2.158745 34 H 4.041640 3.302527 3.920522 11.078149 2.193748 35 H 2.791934 5.283266 7.165769 9.308191 2.826723 36 H 4.061820 5.508581 6.980810 11.058166 2.766535 37 H 3.260277 6.386796 7.984134 10.143967 3.501833 38 H 3.774994 1.925953 4.058721 9.687470 1.934130 39 H 5.269809 3.571323 4.975131 11.512406 2.705360 40 H 7.581444 6.068694 5.778677 15.052830 4.731481 41 H 7.577019 5.328198 5.871596 13.982717 4.713250 42 H 6.389119 3.228093 2.150898 12.839230 4.010020 43 H 3.357817 7.328754 8.678644 7.750392 5.835048 44 H 7.087642 2.103157 2.149015 11.834701 4.960986 45 H 4.105937 8.283304 9.911619 5.634558 7.129699 46 H 2.443911 5.723325 7.881235 5.656883 4.807880 47 H 5.843632 9.667269 11.442237 3.490778 8.910955 48 H 4.841601 7.608358 9.757127 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530639 0.000000 14 C 1.531097 3.903595 3.076748 0.000000 15 C 1.505368 2.902741 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836058 4.488342 17 C 3.566567 3.643389 1.396974 3.626591 4.917213 18 C 3.674545 4.435607 5.908067 4.278241 2.220476 19 C 4.441057 4.406571 2.451568 4.854410 5.825695 20 C 4.741195 4.809445 2.442182 4.683558 6.169302 21 C 4.905385 2.535113 3.622745 6.123513 5.431505 22 C 3.914640 4.577177 6.193039 4.755845 2.439171 23 C 5.071928 5.092635 2.798781 5.188194 6.527989 24 C 4.938429 5.550353 7.042417 5.329555 3.583102 25 C 5.643705 3.476756 4.235513 6.570782 6.145168 26 C 6.169787 6.694247 8.339665 6.602512 4.730932 27 C 5.215050 5.789302 7.050695 5.375170 4.117688 28 C 7.360032 7.817336 9.441150 7.677020 5.977576 29 C 6.577042 7.055065 8.319618 6.646153 5.503326 30 C 7.541239 7.980838 9.438553 7.701957 6.306682 31 C 8.915675 9.301391 10.737040 9.008104 7.717562 32 H 1.094629 2.822270 2.628060 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141397 2.572127 34 H 2.764701 1.090008 2.830961 4.236134 3.116196 35 H 2.164129 4.177057 3.549546 1.090838 2.741129 36 H 2.172377 4.241194 2.704817 1.093033 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777047 3.746614 39 H 3.751847 3.874703 2.129061 3.629618 4.942293 40 H 5.153074 5.090500 3.427544 5.633986 6.465881 41 H 5.624070 5.718021 3.427586 5.387088 7.027503 42 H 5.095841 2.875903 3.927140 6.401557 5.615649 43 H 4.949362 5.456334 7.194787 5.796496 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358107 6.878774 8.610598 6.908360 4.862723 46 H 4.558425 5.182114 6.200683 4.615555 3.706008 47 H 8.301079 8.724046 10.427192 8.651730 6.875908 48 H 7.039290 7.482010 8.566465 6.976535 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820609 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755282 4.310218 6.809777 4.518631 4.996288 22 C 6.656197 7.297197 1.373577 8.007748 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799711 1.470285 9.264702 9.168526 25 C 4.894756 4.354069 7.237865 5.569224 5.086679 26 C 9.127496 9.159555 2.511587 10.493212 10.524665 27 C 8.107859 7.575965 2.480669 9.411106 8.948713 28 C 10.321225 10.152115 3.780704 11.679800 11.530569 29 C 9.427924 8.743515 3.760706 10.714189 10.106059 30 C 10.462564 9.972274 4.273898 11.786866 11.347206 31 C 11.807385 11.189347 5.703207 13.117351 12.554712 32 H 2.738682 3.843876 4.309070 3.965702 4.809869 33 H 4.138443 4.493407 3.607667 5.471462 5.750347 34 H 2.893013 4.128592 4.767439 4.172084 5.124040 35 H 4.569113 3.844834 4.088379 5.589666 4.998891 36 H 3.378490 2.996093 5.344810 4.159288 3.841977 37 H 4.550110 4.626077 4.298212 5.510565 5.572311 38 H 4.027174 2.917036 4.923153 5.084978 4.237065 39 H 3.350937 1.084173 6.612269 3.867352 2.150098 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681443 4.797776 7.083173 4.371900 5.362600 43 H 7.574305 8.336875 2.219292 8.914753 9.587476 44 H 5.783229 4.907158 7.943578 6.353986 5.546865 45 H 9.253771 9.553600 2.745244 10.621348 10.892348 46 H 7.341399 6.612890 2.665625 8.600291 7.974756 47 H 11.254632 11.183740 4.657330 12.621741 12.560747 48 H 9.765428 8.823585 4.628496 10.997372 10.153472 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065768 8.848589 0.000000 24 C 7.792478 2.540159 9.803151 0.000000 25 C 2.088318 7.661290 5.630087 7.918563 0.000000 26 C 8.851417 3.032193 11.106279 1.402987 9.050937 27 C 7.930109 3.775238 9.758721 1.402679 7.698259 28 C 9.879696 4.415259 12.209361 2.425239 9.864304 29 C 9.060564 4.958138 10.992455 2.425382 8.634712 30 C 9.979937 5.222074 12.164125 2.803842 9.679850 31 C 11.201553 6.627849 13.434240 4.233172 10.750045 32 H 4.947331 4.214905 4.833765 5.688160 6.037778 33 H 3.205688 3.820983 6.133926 4.624003 3.869278 34 H 2.649134 4.593447 5.115243 6.025290 4.136432 35 H 6.397496 4.862032 5.743163 4.889222 6.516801 36 H 6.149955 5.780857 4.329898 6.392611 6.577044 37 H 7.006400 4.633983 5.940660 5.357937 7.590262 38 H 3.680800 5.665388 5.137793 5.606105 3.147280 39 H 4.697095 7.280218 3.374801 7.422249 4.300533 40 H 5.026390 8.506843 2.162106 9.978851 6.313532 41 H 5.784518 9.435140 2.144341 9.843345 5.558585 42 H 1.081200 6.936461 5.155684 8.182352 3.147903 43 H 7.607423 1.080566 9.819373 2.949652 8.467669 44 H 3.133650 8.481634 6.222726 8.482711 1.081334 45 H 9.022679 2.737012 11.352032 2.164309 9.449711 46 H 7.309985 4.035903 8.850438 2.145746 6.970441 47 H 10.742447 5.077366 13.201403 3.408886 10.787401 48 H 9.372524 5.899546 11.143879 3.409092 8.716734 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720533 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076995 7.516408 8.392070 33 H 5.716646 4.913676 6.811605 6.150934 7.004339 34 H 7.061239 6.471613 8.276124 7.777694 8.598606 35 H 6.222048 4.681324 7.161928 5.866659 7.015289 36 H 7.683679 6.360627 8.741666 7.599555 8.710858 37 H 6.510937 5.556093 7.609394 6.806600 7.744228 38 H 6.936650 5.244654 7.785602 6.317981 7.521598 39 H 8.811550 7.019141 9.696231 8.094236 9.382617 40 H 11.148410 10.234068 12.384030 11.564580 12.581126 41 H 11.224393 9.493878 12.157795 10.573594 11.867255 42 H 9.172694 8.482730 10.282059 9.669686 10.513990 43 H 2.926503 4.321256 4.262384 5.322706 5.304156 44 H 9.613627 8.111380 10.314312 8.924607 10.002812 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320184 3.263546 0.000000 34 H 9.958610 2.611844 1.780344 0.000000 35 H 8.257357 3.059553 4.242090 4.737531 0.000000 36 H 9.989856 2.501009 4.711169 4.534432 1.776647 37 H 9.054037 2.479003 4.849976 4.878904 1.774639 38 H 8.686708 4.034336 2.585390 3.458180 3.474124 39 H 10.530980 4.299398 4.528266 4.585513 3.528655 40 H 13.938376 4.494637 6.149185 4.652193 6.463416 41 H 13.012004 5.787595 6.604600 6.125178 5.557250 42 H 11.782241 4.908982 3.592257 2.550534 6.832415 43 H 6.639451 5.148676 4.663673 5.376074 5.918433 44 H 10.974819 6.969642 4.762681 5.188528 7.113230 45 H 4.582565 6.843814 5.922756 7.083123 6.687639 46 H 4.600574 5.566149 4.424505 5.963726 3.823697 47 H 2.673619 8.956551 7.701503 9.117163 8.181557 48 H 2.675608 8.044565 6.640994 8.301199 6.083931 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979249 4.812335 0.000000 39 H 3.136416 4.685592 2.431615 0.000000 40 H 4.968725 6.161679 6.061822 4.950633 0.000000 41 H 4.505101 6.273832 4.788154 2.502343 4.298725 42 H 6.416375 7.182849 4.510509 5.360214 4.660046 43 H 6.816814 5.595023 6.660484 8.341602 9.345377 44 H 7.260886 8.336728 3.672705 4.689558 7.132965 45 H 7.995267 6.722454 7.465094 9.317527 11.187430 46 H 5.528218 4.943659 4.332801 5.999789 9.475940 47 H 9.728063 8.523220 8.816534 10.754361 13.287988 48 H 7.844796 7.220394 6.403101 8.068145 11.905884 41 42 43 44 45 41 H 0.000000 42 H 6.240031 0.000000 43 H 10.480480 7.601268 0.000000 44 H 5.831083 4.164493 9.289945 0.000000 45 H 11.663236 9.220905 2.266874 10.095247 0.000000 46 H 8.473796 7.927335 4.788888 7.359043 4.295808 47 H 13.209490 11.097400 4.713986 11.244278 2.455381 48 H 10.516982 10.071930 6.344089 8.886268 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702266863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000116 -0.000000888 -0.000001002 2 9 0.000000086 -0.000001091 -0.000000457 3 9 -0.000000010 0.000000414 -0.000000019 4 8 -0.000000083 0.000000659 0.000000166 5 7 0.000000320 -0.000000875 0.000001207 6 7 0.000000343 0.000000402 -0.000000667 7 7 -0.000000269 0.000000338 0.000002034 8 7 0.000000061 0.000000058 0.000002132 9 7 0.000000024 0.000001373 -0.000000129 10 6 0.000000017 0.000000020 0.000000197 11 6 -0.000000019 -0.000000076 -0.000000694 12 6 0.000000015 -0.000000596 0.000000696 13 6 0.000000016 0.000000100 -0.000000091 14 6 0.000000108 0.000000355 -0.000001331 15 6 -0.000000063 -0.000001101 -0.000000478 16 6 -0.000000096 -0.000000507 0.000000137 17 6 0.000000008 0.000000776 0.000000210 18 6 0.000000188 -0.000000415 -0.000000580 19 6 0.000000283 -0.000000349 -0.000000020 20 6 -0.000000289 0.000000879 0.000000101 21 6 0.000000036 -0.000001216 0.000001571 22 6 0.000000355 -0.000001464 -0.000001015 23 6 -0.000000129 0.000000335 -0.000000123 24 6 -0.000000013 -0.000000023 -0.000000531 25 6 -0.000000611 -0.000000012 0.000002044 26 6 0.000000016 -0.000000482 -0.000000664 27 6 -0.000000027 0.000000621 -0.000000249 28 6 0.000000075 -0.000000123 -0.000000287 29 6 -0.000000245 0.000000931 -0.000000223 30 6 -0.000000008 0.000000707 -0.000000403 31 6 -0.000000347 0.000000853 -0.000000018 32 1 0.000000219 -0.000000559 -0.000000943 33 1 -0.000000013 -0.000000669 0.000000633 34 1 0.000000166 -0.000001136 0.000000335 35 1 -0.000000009 0.000000900 -0.000001102 36 1 0.000000039 0.000000648 -0.000001254 37 1 0.000000102 0.000000294 -0.000001766 38 1 -0.000000188 0.000000538 0.000000807 39 1 -0.000000134 0.000001221 0.000000232 40 1 0.000000106 -0.000000804 -0.000000321 41 1 -0.000000223 0.000001418 0.000000192 42 1 0.000000007 -0.000001412 0.000001625 43 1 0.000000260 -0.000001608 -0.000000956 44 1 -0.000000274 0.000000470 0.000002668 45 1 0.000000216 -0.000000956 -0.000000832 46 1 -0.000000043 0.000000872 -0.000000226 47 1 0.000000111 -0.000000341 -0.000000585 48 1 -0.000000202 0.000001519 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000084 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.27D-11 DEPred=-1.75D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.76386747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.548552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730754 2.573131 2 9 0 -3.567916 -1.090231 1.752932 3 9 0 -7.014352 -1.105418 -1.411749 4 8 0 -0.869919 0.259110 -1.274032 5 7 0 -2.106298 2.040714 0.703479 6 7 0 1.543499 -1.027871 0.242232 7 7 0 -1.797452 2.734069 -0.414091 8 7 0 -3.462415 3.760860 0.708599 9 7 0 8.630851 0.988217 -1.660690 10 6 0 -1.555183 -0.221022 -0.146508 11 6 0 -0.890260 -1.574985 0.260686 12 6 0 -1.417044 0.802578 1.005371 13 6 0 -3.035684 -0.462143 -0.472677 14 6 0 -0.804280 -2.529812 -0.933119 15 6 0 0.472514 -1.397065 0.874954 16 6 0 -3.968322 -0.881651 0.476792 17 6 0 -3.517377 -0.273633 -1.770356 18 6 0 2.644709 -0.978641 1.067315 19 6 0 -5.305814 -1.104428 0.193782 20 6 0 -4.851180 -0.484629 -2.105994 21 6 0 -3.101074 2.664945 1.355268 22 6 0 2.396619 -1.327567 2.372466 23 6 0 -5.725538 -0.896823 -1.112141 24 6 0 3.938123 -0.566812 0.502325 25 6 0 -2.640831 3.753587 -0.366389 26 6 0 5.121908 -0.608982 1.254155 27 6 0 3.997749 -0.117093 -0.824968 28 6 0 6.328513 -0.209929 0.703456 29 6 0 5.199914 0.283646 -1.386348 30 6 0 6.375429 0.240851 -0.624065 31 6 0 7.618760 0.652844 -1.196232 32 1 0 -1.537153 -2.017069 1.025085 33 1 0 -0.355832 1.022701 1.147668 34 1 0 -1.831611 0.413283 1.935264 35 1 0 -0.144040 -2.117024 -1.697068 36 1 0 -1.793262 -2.690974 -1.369768 37 1 0 -0.407328 -3.496461 -0.612089 38 1 0 -1.048426 1.217785 -1.335579 39 1 0 -2.809549 0.040312 -2.529204 40 1 0 -5.992642 -1.428029 0.966603 41 1 0 -5.212723 -0.335076 -3.117049 42 1 0 -3.517926 2.295162 2.281816 43 1 0 3.079458 -1.364576 3.209115 44 1 0 -2.653847 4.514880 -1.134209 45 1 0 5.107754 -0.963803 2.279570 46 1 0 3.082835 -0.086499 -1.406079 47 1 0 7.238766 -0.247418 1.292416 48 1 0 5.236074 0.631689 -2.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743742 4.679034 0.000000 4 O 4.622014 4.273455 6.295630 0.000000 5 N 5.083340 3.611162 6.201720 2.934841 0.000000 6 N 2.562673 5.330354 8.716564 3.127293 4.790613 7 N 5.942564 4.738755 6.553856 2.779431 1.350959 8 N 7.164020 4.963350 6.386924 4.786869 2.190430 9 N 9.355744 12.836771 15.786629 9.536547 11.044610 10 C 3.867713 2.900775 5.673228 1.404074 2.478236 11 C 2.835579 3.103486 6.365692 2.391585 3.840324 12 C 3.680103 2.961051 6.388488 2.406321 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917429 14 C 3.915048 4.113995 6.389286 2.810448 5.026272 15 C 1.751723 4.146091 7.833724 3.027075 4.300930 16 C 5.226464 1.353648 3.590956 3.737221 3.472569 17 C 6.256460 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251339 9.972928 4.400743 5.641006 19 C 6.530434 2.334832 2.344533 4.867327 4.515375 20 C 7.399078 4.111549 2.355137 4.134700 4.669569 21 C 5.965345 3.804921 6.098014 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146334 5.865756 23 C 7.491584 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627491 11.131509 5.191807 6.585946 25 C 7.083205 5.367829 6.620453 4.021357 2.089086 26 C 4.708440 8.717421 12.435526 6.561044 7.718231 27 C 4.974110 8.051823 11.071923 4.902793 6.652192 28 C 6.082934 9.990778 13.539130 7.479831 8.729915 29 C 6.292520 9.413685 12.293024 6.070922 7.799705 30 C 6.769716 10.309802 13.480324 7.274466 8.771634 31 C 8.195134 11.699470 14.739942 8.498161 10.005590 32 H 2.771163 2.347934 6.063743 3.303351 4.110104 33 H 3.289646 3.892083 7.444152 2.590749 2.073110 34 H 3.410930 2.304030 6.353720 3.353833 2.059437 35 H 4.378511 4.967871 6.950247 2.520293 5.186508 36 H 4.785721 3.932307 5.456696 3.092689 5.175443 37 H 3.819362 4.623050 7.071726 3.841415 5.939488 38 H 5.213687 4.605829 6.402761 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320667 3.866058 40 H 6.931582 2.571326 2.608549 5.840306 5.215849 41 H 8.354727 5.195418 2.597565 4.754968 5.467238 42 H 5.869562 3.426820 6.118118 4.878677 2.132741 43 H 2.448619 6.810530 11.104258 6.191328 6.690761 44 H 8.018329 6.370900 7.118903 4.616658 3.130240 45 H 4.440944 8.692559 12.672464 7.060890 7.972059 46 H 4.900067 7.430971 10.148469 3.970032 5.991859 47 H 6.784564 10.849276 14.532724 8.520211 9.639119 48 H 7.115455 9.891041 12.413443 6.222530 8.100002 6 7 8 9 10 6 N 0.000000 7 N 5.073944 0.000000 8 N 6.943243 2.255401 0.000000 9 N 7.610275 10.646667 12.631238 0.000000 10 C 3.225516 2.977055 4.497124 10.368717 0.000000 11 C 2.494566 4.454915 5.940358 10.045559 1.562417 12 C 3.563389 2.426983 3.608747 10.397238 1.547147 13 C 4.669054 3.428181 4.405822 11.816217 1.535061 14 C 3.024788 5.381842 7.023779 10.095919 2.552082 15 C 1.297555 4.886784 6.489648 8.870036 2.556954 16 C 5.518747 4.310427 4.675745 12.915278 2.578405 17 C 5.498350 3.720735 4.735544 12.214080 2.547520 18 C 1.376898 5.975917 7.738767 6.866181 4.436941 19 C 6.849912 5.235663 5.228210 14.214389 3.868260 20 C 6.833827 4.748453 5.279657 13.569551 3.843523 21 C 6.037201 2.198827 1.322792 12.228879 3.601932 22 C 2.314201 6.469314 7.936550 7.777844 4.815226 23 C 7.395296 5.394489 5.489157 14.490004 4.333708 24 C 2.452437 6.680753 8.575504 5.396151 5.542289 25 C 6.382897 1.324002 1.353016 11.677898 4.126075 26 C 3.742254 7.863624 9.647992 4.833224 6.833440 27 C 2.826973 6.471654 8.546601 4.835885 5.595191 28 C 4.876281 8.714777 10.565484 3.510770 7.929390 29 C 4.212092 7.477499 9.566388 3.513262 6.886453 30 C 5.070274 8.547293 10.533263 2.592311 7.958391 31 C 6.465507 9.675138 11.665358 1.162981 9.275063 32 H 3.328932 4.971146 6.098464 10.937707 2.144467 33 H 2.938046 2.728762 4.164272 9.415335 2.158745 34 H 4.041614 3.302527 3.920524 11.078111 2.193748 35 H 2.791940 5.283267 7.165778 9.308199 2.826727 36 H 4.061826 5.508577 6.980820 11.058174 2.766534 37 H 3.260295 6.386795 7.984140 10.143992 3.501833 38 H 3.774988 1.925954 4.058724 9.687456 1.934129 39 H 5.269810 3.571326 4.975146 11.512410 2.705359 40 H 7.581442 6.068690 5.778684 15.052823 4.731483 41 H 7.577023 5.328199 5.871614 13.982727 4.713250 42 H 6.389090 3.228093 2.150899 12.839168 4.010024 43 H 3.357817 7.328763 8.678640 7.750394 5.835051 44 H 7.087623 2.103157 2.149015 11.834651 4.960986 45 H 4.105942 8.283232 9.911518 5.634558 7.129678 46 H 2.443905 5.723360 7.881265 5.656883 4.807893 47 H 5.843635 9.667196 11.442133 3.490778 8.910934 48 H 4.841597 7.608370 9.757132 3.495431 7.210173 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076756 0.000000 15 C 1.505368 2.902734 3.872679 2.486452 0.000000 16 C 3.162574 3.102425 1.395454 3.836071 4.488341 17 C 3.566566 3.643390 1.396974 3.626596 4.917214 18 C 3.674545 4.435585 5.908064 4.278246 2.220476 19 C 4.441060 4.406572 2.451568 4.854424 5.825693 20 C 4.741195 4.809447 2.442182 4.683567 6.169303 21 C 4.905386 2.535113 3.622753 6.123518 5.431497 22 C 3.914640 4.577170 6.193038 4.755843 2.439171 23 C 5.071930 5.092637 2.798781 5.188206 6.527989 24 C 4.938430 5.550324 7.042413 5.329564 3.583102 25 C 5.643705 3.476757 4.235515 6.570784 6.145166 26 C 6.169790 6.694198 8.339654 6.602534 4.730934 27 C 5.215048 5.789294 7.050699 5.375164 4.117687 28 C 7.360035 7.817287 9.441138 7.677042 5.977577 29 C 6.577040 7.055052 8.319620 6.646150 5.503325 30 C 7.541239 7.980804 9.438547 7.701968 6.306682 31 C 8.915675 9.301356 10.737035 9.008114 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141391 2.572119 34 H 2.764699 1.090007 2.830961 4.236135 3.116185 35 H 2.164129 4.177056 3.549559 1.090838 2.741127 36 H 2.172377 4.241194 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718985 38 H 3.220658 2.405893 2.741524 3.777044 3.746619 39 H 3.751844 3.874705 2.129061 3.629617 4.942294 40 H 5.153078 5.090502 3.427545 5.634001 6.465880 41 H 5.624070 5.718023 3.427586 5.387095 7.027505 42 H 5.095844 2.875903 3.927151 6.401566 5.615640 43 H 4.949360 5.456333 7.194786 5.796490 3.499360 44 H 6.491720 4.459672 5.035294 7.286221 6.982977 45 H 6.358114 6.878711 8.610581 6.908393 4.862727 46 H 4.558420 5.182130 6.200696 4.615532 3.706005 47 H 8.301083 8.723986 10.427176 8.651759 6.875910 48 H 7.039286 7.482008 8.566472 6.976523 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755288 4.310230 6.809747 4.518639 4.996301 22 C 6.656192 7.297198 1.373577 8.007742 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264697 9.168529 25 C 4.894755 4.354074 7.237847 5.569222 5.086683 26 C 9.127481 9.159551 2.511587 10.493199 10.524663 27 C 8.107861 7.575974 2.480669 9.411108 8.948723 28 C 10.321211 10.152111 3.780704 11.679788 11.530568 29 C 9.427924 8.743523 3.760706 10.714191 10.106069 30 C 10.462556 9.972276 4.273898 11.786861 11.347210 31 C 11.807377 11.189348 5.703207 13.117345 12.554716 32 H 2.738682 3.843871 4.309070 3.965701 4.809865 33 H 4.138443 4.493408 3.607640 5.471462 5.750349 34 H 2.893014 4.128593 4.767413 4.172085 5.124042 35 H 4.569129 3.844849 4.088380 5.589684 4.998909 36 H 3.378508 2.996094 5.344814 4.159307 3.841984 37 H 4.550117 4.626079 4.298225 5.510573 5.572315 38 H 4.027171 2.917032 4.923153 5.084974 4.237061 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410834 41 H 3.842262 2.166000 8.925375 3.400319 1.084119 42 H 3.681455 4.797792 7.083139 4.371915 5.362619 43 H 7.574299 8.336877 2.219293 8.914746 9.587476 44 H 5.783227 4.907161 7.943562 6.353983 5.546867 45 H 9.253751 9.553592 2.745245 10.621331 10.892343 46 H 7.341409 6.612905 2.665625 8.600301 7.974772 47 H 11.254613 11.183733 4.657330 12.621726 12.560743 48 H 9.765433 8.823597 4.628496 10.997378 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870187 0.000000 23 C 5.065779 8.848585 0.000000 24 C 7.792436 2.540159 9.803151 0.000000 25 C 2.088318 7.661289 5.630088 7.918532 0.000000 26 C 8.851342 3.032191 11.106273 1.402987 9.050872 27 C 7.930098 3.775241 9.758728 1.402679 7.698260 28 C 9.879619 4.415257 12.209356 2.425239 9.864236 29 C 9.060544 4.958140 10.992462 2.425382 8.634703 30 C 9.979885 5.222074 12.164125 2.803843 9.679807 31 C 11.201497 6.627849 13.434241 4.233171 10.749998 32 H 4.947335 4.214903 4.833762 5.688161 6.037779 33 H 3.205686 3.820978 6.133927 4.623967 3.869281 34 H 2.649135 4.593433 5.115245 6.025258 4.136433 35 H 6.397502 4.862026 5.743183 4.889228 6.516805 36 H 6.149964 5.780856 4.329913 6.392618 6.577044 37 H 7.006403 4.633982 5.940668 5.357957 7.590264 38 H 3.680801 5.665399 5.137788 5.606099 3.147281 39 H 4.697106 7.280222 3.374801 7.422253 4.300540 40 H 5.026397 8.506835 2.162105 9.978845 6.313530 41 H 5.784532 9.435142 2.144341 9.843351 5.558590 42 H 1.081201 6.936441 5.155702 8.182307 3.147902 43 H 7.607415 1.080565 9.819369 2.949652 8.467676 44 H 3.133651 8.481636 6.222725 8.482683 1.081334 45 H 9.022583 2.737007 11.352022 2.164310 9.449626 46 H 7.310008 4.035907 8.850451 2.145745 6.970479 47 H 10.742351 5.077363 13.201395 3.408886 10.787313 48 H 9.372525 5.899549 11.143890 3.409092 8.716748 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392071 33 H 5.716586 4.913663 6.811546 6.150915 7.004298 34 H 7.061186 6.471600 8.276072 7.777677 8.598570 35 H 6.222067 4.681314 7.161946 5.866653 7.015297 36 H 7.683699 6.360619 8.741686 7.599549 8.710865 37 H 6.510979 5.556091 7.609435 6.806603 7.744251 38 H 6.936629 5.244664 7.785580 6.317986 7.521587 39 H 8.811549 7.019152 9.696230 8.094247 9.382622 40 H 11.148397 10.234070 12.384017 11.564581 12.581120 41 H 11.224395 9.493890 12.157798 10.573607 11.867263 42 H 9.172614 8.482714 10.281977 9.669662 10.513934 43 H 2.926498 4.321261 4.262381 5.322711 5.304158 44 H 9.613564 8.111383 10.314244 8.924600 10.002770 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320142 3.263548 0.000000 34 H 9.958572 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242081 4.737529 0.000000 36 H 9.989864 2.501011 4.711164 4.534436 1.776647 37 H 9.054062 2.479001 4.849971 4.878902 1.774639 38 H 8.686696 4.034335 2.585393 3.458180 3.474124 39 H 10.530984 4.299392 4.528266 4.585514 3.528666 40 H 13.938370 4.494638 6.149187 4.652195 6.463436 41 H 13.012013 5.787590 6.604602 6.125180 5.557269 42 H 11.782181 4.908988 3.592254 2.550534 6.832423 43 H 6.639452 5.148673 4.663676 5.376065 5.918425 44 H 10.974772 6.969642 4.762683 5.188529 7.113234 45 H 4.582564 6.843821 5.922682 7.083057 6.687669 46 H 4.600573 5.566143 4.424520 5.963735 3.823668 47 H 2.673619 8.956556 7.701433 9.117100 8.181582 48 H 2.675608 8.044561 6.640989 8.301194 6.083916 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979239 4.812333 0.000000 39 H 3.136407 4.685590 2.431612 0.000000 40 H 4.968748 6.161689 6.061818 4.950633 0.000000 41 H 4.505104 6.273835 4.788150 2.502344 4.298725 42 H 6.416391 7.182854 4.510511 5.360229 4.660060 43 H 6.816810 5.595017 6.660500 8.341607 9.345368 44 H 7.260883 8.336728 3.672706 4.689565 7.132961 45 H 7.995299 6.722513 7.465064 9.317523 11.187412 46 H 5.528194 4.943632 4.332834 5.999807 9.475950 47 H 9.728089 8.523273 8.816504 10.754357 13.287971 48 H 7.844781 7.220383 6.403118 8.068160 11.905889 41 42 43 44 45 41 H 0.000000 42 H 6.240051 0.000000 43 H 10.480482 7.601252 0.000000 44 H 5.831087 4.164493 9.289955 0.000000 45 H 11.663235 9.220803 2.266861 10.095162 0.000000 46 H 8.473813 7.927353 4.788895 7.359085 4.295808 47 H 13.209491 11.097299 4.713981 11.244189 2.455380 48 H 10.516999 10.071926 6.344095 8.886286 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708400129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3431 3158. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000510 -0.000002025 -0.000000882 2 9 0.000000271 -0.000001130 -0.000000092 3 9 -0.000000088 0.000000429 -0.000000084 4 8 -0.000000134 0.000000606 0.000000354 5 7 -0.000000309 0.000000068 0.000001197 6 7 -0.000000196 -0.000000654 -0.000000586 7 7 -0.000000239 -0.000000182 0.000001254 8 7 -0.000000485 -0.000001178 0.000002316 9 7 -0.000000366 0.000001176 0.000000069 10 6 -0.000000023 -0.000000002 -0.000000118 11 6 0.000000193 -0.000000292 -0.000000785 12 6 0.000000037 -0.000000606 0.000000477 13 6 -0.000000033 0.000000062 0.000000207 14 6 -0.000000047 0.000000593 -0.000001119 15 6 0.000000176 0.000000403 -0.000000929 16 6 0.000000287 -0.000000369 -0.000000484 17 6 -0.000000218 0.000000780 0.000000092 18 6 0.000000236 -0.000000529 -0.000000639 19 6 -0.000000222 -0.000000367 -0.000000393 20 6 0.000000021 0.000000903 0.000000124 21 6 -0.000000056 -0.000000584 0.000001910 22 6 -0.000000007 -0.000000706 -0.000000679 23 6 0.000000031 0.000000264 0.000000226 24 6 0.000000041 -0.000000197 -0.000000595 25 6 0.000000482 0.000000124 0.000002572 26 6 0.000000188 -0.000000368 -0.000000664 27 6 -0.000000048 0.000000593 -0.000000282 28 6 0.000000058 -0.000000042 -0.000000801 29 6 -0.000000014 0.000001026 -0.000000087 30 6 -0.000000114 0.000000511 -0.000000071 31 6 0.000000119 0.000001137 -0.000000278 32 1 0.000000126 -0.000000725 -0.000000896 33 1 0.000000032 -0.000000612 0.000000594 34 1 0.000000064 -0.000001085 0.000000451 35 1 -0.000000029 0.000000885 -0.000001048 36 1 0.000000004 0.000000626 -0.000001273 37 1 0.000000145 0.000000277 -0.000001815 38 1 -0.000000116 0.000000781 0.000000729 39 1 -0.000000231 0.000001199 0.000000285 40 1 0.000000179 -0.000000797 -0.000000251 41 1 -0.000000189 0.000001409 0.000000269 42 1 0.000000066 -0.000001367 0.000001489 43 1 0.000000304 -0.000001545 -0.000000840 44 1 -0.000000341 0.000000478 0.000002635 45 1 0.000000206 -0.000001018 -0.000000785 46 1 -0.000000150 0.000000901 -0.000000223 47 1 0.000000076 -0.000000376 -0.000000603 48 1 -0.000000198 0.000001526 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000102 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= 4.09D-12 DEPred=-2.55D-11 R=-1.61D-01 Trust test=-1.61D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.79009517D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Quartic linear search produced a step of -0.54304. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 -0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 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1.87227 0.00000 0.00000 -0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 -0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 -0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 -0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 -0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 -0.00000 0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 -0.00000 0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D111 3.13120 0.00000 -0.00000 0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 -0.00000 0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.476723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730739 2.573139 2 9 0 -3.567918 -1.090233 1.752931 3 9 0 -7.014345 -1.105431 -1.411760 4 8 0 -0.869917 0.259118 -1.274024 5 7 0 -2.106310 2.040718 0.703480 6 7 0 1.543502 -1.027870 0.242235 7 7 0 -1.797461 2.734074 -0.414088 8 7 0 -3.462438 3.760855 0.708590 9 7 0 8.630857 0.988197 -1.660700 10 6 0 -1.555183 -0.221016 -0.146503 11 6 0 -0.890258 -1.574978 0.260693 12 6 0 -1.417052 0.802585 1.005376 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804277 -2.529805 -0.933111 15 6 0 0.472516 -1.397055 0.874960 16 6 0 -3.968321 -0.881655 0.476789 17 6 0 -3.517372 -0.273633 -1.770357 18 6 0 2.644712 -0.978636 1.067318 19 6 0 -5.305812 -1.104436 0.193775 20 6 0 -4.851173 -0.484634 -2.105998 21 6 0 -3.101094 2.664943 1.355263 22 6 0 2.396622 -1.327549 2.372472 23 6 0 -5.725533 -0.896832 -1.112148 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640844 3.753588 -0.366391 26 6 0 5.121917 -0.609009 1.254145 27 6 0 3.997749 -0.117075 -0.824962 28 6 0 6.328523 -0.209960 0.703444 29 6 0 5.199914 0.283659 -1.386345 30 6 0 6.375434 0.240840 -0.624071 31 6 0 7.618765 0.652828 -1.196240 32 1 0 -1.537150 -2.017062 1.025092 33 1 0 -0.355841 1.022712 1.147676 34 1 0 -1.831621 0.413289 1.935268 35 1 0 -0.144040 -2.117016 -1.697062 36 1 0 -1.793259 -2.690971 -1.369758 37 1 0 -0.407320 -3.496452 -0.612082 38 1 0 -1.048425 1.217792 -1.335572 39 1 0 -2.809544 0.040315 -2.529202 40 1 0 -5.992640 -1.428040 0.966595 41 1 0 -5.212715 -0.335081 -3.117054 42 1 0 -3.517950 2.295157 2.281807 43 1 0 3.079460 -1.364550 3.209122 44 1 0 -2.653860 4.514881 -1.134210 45 1 0 5.107767 -0.963848 2.279553 46 1 0 3.082831 -0.086462 -1.406067 47 1 0 7.238780 -0.247469 1.292397 48 1 0 5.236070 0.631719 -2.413285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083342 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330357 8.716563 3.127295 4.790627 7 N 5.942564 4.738757 6.553856 2.779430 1.350959 8 N 7.164024 4.963348 6.386914 4.786866 2.190430 9 N 9.355744 12.836778 15.786628 9.536550 11.044632 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641018 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804919 6.098006 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146330 5.865760 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627496 11.131509 5.191807 6.585963 25 C 7.083206 5.367829 6.620452 4.021356 2.089085 26 C 4.708440 8.717430 12.435528 6.561048 7.718260 27 C 4.974110 8.051825 11.071919 4.902789 6.652198 28 C 6.082935 9.990788 13.539132 7.479836 8.729945 29 C 6.292520 9.413688 12.293021 6.070920 7.799714 30 C 6.769716 10.309808 13.480323 7.274468 8.771655 31 C 8.195134 11.699477 14.739941 8.498163 10.005611 32 H 2.771164 2.347931 6.063744 3.303352 4.110104 33 H 3.289647 3.892083 7.444151 2.590749 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059436 35 H 4.378514 4.967864 6.950237 2.520292 5.186507 36 H 4.785721 3.932297 5.456688 3.092694 5.175442 37 H 3.819363 4.623046 7.071722 3.841416 5.939488 38 H 5.213684 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426816 6.118106 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191322 6.690762 44 H 8.018329 6.370902 7.118903 4.616657 3.130240 45 H 4.440944 8.692572 12.672468 7.060896 7.972096 46 H 4.900066 7.430968 10.148463 3.970023 5.991850 47 H 6.784564 10.849288 14.532727 8.520218 9.639156 48 H 7.115454 9.891040 12.413437 6.222525 8.100003 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943257 2.255401 0.000000 9 N 7.610275 10.646687 12.631269 0.000000 10 C 3.225520 2.977055 4.497122 10.368723 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563402 2.426982 3.608746 10.397255 1.547147 13 C 4.669056 3.428181 4.405816 11.816219 1.535060 14 C 3.024784 5.381842 7.023774 10.095914 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518749 4.310428 4.675740 12.915281 2.578405 17 C 5.498350 3.720734 4.735535 12.214079 2.547520 18 C 1.376899 5.975925 7.738782 6.866181 4.436944 19 C 6.849913 5.235664 5.228204 14.214392 3.868260 20 C 6.833826 4.748453 5.279647 13.569549 3.843523 21 C 6.037216 2.198828 1.322792 12.228908 3.601930 22 C 2.314201 6.469314 7.936557 7.777843 4.815226 23 C 7.395296 5.394490 5.489147 14.490003 4.333707 24 C 2.452437 6.680766 8.575525 5.396151 5.542293 25 C 6.382909 1.324002 1.353016 11.677923 4.126074 26 C 3.742253 7.863650 9.648030 4.833224 6.833448 27 C 2.826974 6.471655 8.546608 4.835885 5.595191 28 C 4.876280 8.714805 10.565525 3.510769 7.929398 29 C 4.212093 7.477504 9.566399 3.513263 6.886454 30 C 5.070274 8.547311 10.533291 2.592311 7.958396 31 C 6.465507 9.675157 11.665388 1.162981 9.275068 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938063 2.728761 4.164273 9.415355 2.158745 34 H 4.041628 3.302527 3.920523 11.078129 2.193748 35 H 2.791937 5.283265 7.165772 9.308195 2.826725 36 H 4.061823 5.508579 6.980813 11.058170 2.766534 37 H 3.260286 6.386795 7.984136 10.143980 3.501833 38 H 3.774991 1.925953 4.058722 9.687463 1.934130 39 H 5.269810 3.571324 4.975137 11.512409 2.705360 40 H 7.581443 6.068691 5.778678 15.052826 4.731482 41 H 7.577021 5.328198 5.871603 13.982722 4.713250 42 H 6.389105 3.228093 2.150899 12.839199 4.010021 43 H 3.357817 7.328760 8.678644 7.750393 5.835050 44 H 7.087633 2.103157 2.149015 11.834675 4.960986 45 H 4.105940 8.283266 9.911567 5.634558 7.129688 46 H 2.443907 5.723347 7.881255 5.656883 4.807888 47 H 5.843633 9.667230 11.442183 3.490778 8.910944 48 H 4.841599 7.608367 9.757133 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626593 4.917213 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550339 7.042415 5.329560 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694221 8.339659 6.602524 4.730933 27 C 5.215049 5.789299 7.050697 5.375166 4.117687 28 C 7.360034 7.817310 9.441144 7.677032 5.977577 29 C 6.577041 7.055059 8.319619 6.646150 5.503326 30 C 7.541239 7.980821 9.438550 7.701963 6.306682 31 C 8.915675 9.301373 10.737037 9.008109 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572124 34 H 2.764700 1.090007 2.830961 4.236135 3.116191 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615645 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358111 6.878741 8.610589 6.908379 4.862726 46 H 4.558422 5.182124 6.200691 4.615541 3.706006 47 H 8.301081 8.724014 10.427183 8.651746 6.875909 48 H 7.039287 7.482010 8.566469 6.976528 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755283 4.310223 6.809763 4.518633 4.996293 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264699 9.168528 25 C 4.894755 4.354071 7.237857 5.569222 5.086681 26 C 9.127488 9.159553 2.511587 10.493205 10.524664 27 C 8.107860 7.575970 2.480669 9.411107 8.948719 28 C 10.321217 10.152113 3.780704 11.679794 11.530568 29 C 9.427924 8.743519 3.760706 10.714190 10.106064 30 C 10.462559 9.972275 4.273898 11.786863 11.347208 31 C 11.807380 11.189348 5.703207 13.117348 12.554714 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893013 4.128593 4.767426 4.172084 5.124041 35 H 4.569121 3.844841 4.088380 5.589675 4.998900 36 H 3.378499 2.996092 5.344812 4.159297 3.841980 37 H 4.550114 4.626077 4.298219 5.510569 5.572312 38 H 4.027173 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797783 7.083157 4.371905 5.362608 43 H 7.574302 8.336876 2.219292 8.914749 9.587476 44 H 5.783228 4.907159 7.943571 6.353984 5.546865 45 H 9.253760 9.553596 2.745245 10.621339 10.892346 46 H 7.341405 6.612899 2.665625 8.600296 7.974765 47 H 11.254622 11.183736 4.657330 12.621733 12.560744 48 H 9.765431 8.823592 4.628496 10.997375 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792458 2.540159 9.803151 0.000000 25 C 2.088318 7.661291 5.630086 7.918548 0.000000 26 C 8.851378 3.032192 11.106276 1.402987 9.050903 27 C 7.930106 3.775240 9.758725 1.402678 7.698262 28 C 9.879656 4.415258 12.209358 2.425239 9.864269 29 C 9.060556 4.958139 10.992459 2.425382 8.634709 30 C 9.979911 5.222074 12.164125 2.803843 9.679828 31 C 11.201525 6.627849 13.434241 4.233172 10.750021 32 H 4.947333 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623985 3.869279 34 H 2.649134 4.593440 5.115244 6.025274 4.136432 35 H 6.397498 4.862029 5.743173 4.889225 6.516802 36 H 6.149958 5.780856 4.329905 6.392615 6.577043 37 H 7.006401 4.633982 5.940664 5.357947 7.590262 38 H 3.680800 5.665394 5.137791 5.606102 3.147280 39 H 4.697100 7.280221 3.374801 7.422252 4.300536 40 H 5.026392 8.506839 2.162106 9.978848 6.313530 41 H 5.784523 9.435141 2.144341 9.843349 5.558587 42 H 1.081201 6.936452 5.155691 8.182330 3.147903 43 H 7.607421 1.080565 9.819371 2.949652 8.467674 44 H 3.133651 8.481637 6.222725 8.482698 1.081334 45 H 9.022629 2.737009 11.352027 2.164310 9.449666 46 H 7.310001 4.035905 8.850445 2.145746 6.970464 47 H 10.742397 5.077365 13.201399 3.408886 10.787354 48 H 9.372527 5.899548 11.143885 3.409092 8.716744 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716614 4.913671 6.811574 6.150925 7.004318 34 H 7.061211 6.471607 8.276096 7.777686 8.598587 35 H 6.222059 4.681318 7.161938 5.866655 7.015293 36 H 7.683690 6.360622 8.741677 7.599551 8.710862 37 H 6.510960 5.556090 7.609416 6.806600 7.744240 38 H 6.936639 5.244660 7.785590 6.317985 7.521593 39 H 8.811550 7.019148 9.696231 8.094242 9.382620 40 H 11.148403 10.234069 12.384023 11.564580 12.581123 41 H 11.224395 9.493885 12.157797 10.573601 11.867259 42 H 9.172653 8.482724 10.282017 9.669675 10.513962 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613594 8.111384 10.314276 8.924606 10.002791 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320162 3.263548 0.000000 34 H 9.958590 2.611846 1.780343 0.000000 35 H 8.257361 3.059554 4.242085 4.737530 0.000000 36 H 9.989860 2.501010 4.711166 4.534435 1.776647 37 H 9.054050 2.479002 4.849974 4.878904 1.774639 38 H 8.686702 4.034336 2.585391 3.458180 3.474123 39 H 10.530982 4.299395 4.528266 4.585514 3.528660 40 H 13.938373 4.494637 6.149186 4.652194 6.463426 41 H 13.012009 5.787592 6.604601 6.125179 5.557259 42 H 11.782211 4.908985 3.592256 2.550534 6.832418 43 H 6.639452 5.148674 4.663676 5.376070 5.918429 44 H 10.974795 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843818 5.922717 7.083088 6.687656 46 H 4.600573 5.566145 4.424515 5.963733 3.823680 47 H 2.673619 8.956553 7.701466 9.117130 8.181571 48 H 2.675608 8.044562 6.640993 8.301197 6.083922 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968736 6.161684 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416382 7.182851 4.510510 5.360221 4.660051 43 H 6.816812 5.595019 6.660493 8.341605 9.345371 44 H 7.260883 8.336727 3.672705 4.689561 7.132962 45 H 7.995285 6.722486 7.465077 9.317525 11.187420 46 H 5.528204 4.943643 4.332820 5.999799 9.475945 47 H 9.728078 8.523249 8.816517 10.754359 13.287979 48 H 7.844787 7.220387 6.403111 8.068153 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831084 4.164493 9.289952 0.000000 45 H 11.663235 9.220852 2.266867 10.095202 0.000000 46 H 8.473805 7.927348 4.788892 7.359069 4.295808 47 H 13.209491 11.097348 4.713984 11.244231 2.455381 48 H 10.516991 10.071931 6.344093 8.886281 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705233575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000001 -0.000001 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2274 2150. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000242 -0.000001252 -0.000000891 2 9 0.000000174 -0.000001113 -0.000000272 3 9 -0.000000052 0.000000418 -0.000000047 4 8 -0.000000101 0.000000634 0.000000257 5 7 -0.000000053 -0.000000487 0.000001238 6 7 -0.000000014 -0.000000011 -0.000000588 7 7 -0.000000116 0.000000173 0.000001729 8 7 -0.000000044 -0.000000492 0.000002339 9 7 -0.000000167 0.000001281 -0.000000032 10 6 0.000000008 -0.000000007 0.000000035 11 6 0.000000108 -0.000000194 -0.000000715 12 6 0.000000033 -0.000000624 0.000000582 13 6 -0.000000027 0.000000094 0.000000033 14 6 0.000000044 0.000000448 -0.000001246 15 6 0.000000173 -0.000000527 -0.000000791 16 6 0.000000098 -0.000000436 -0.000000147 17 6 -0.000000139 0.000000771 0.000000136 18 6 0.000000112 -0.000000415 -0.000000635 19 6 0.000000036 -0.000000361 -0.000000184 20 6 -0.000000107 0.000000893 0.000000135 21 6 -0.000000059 -0.000000895 0.000001678 22 6 0.000000219 -0.000001255 -0.000000843 23 6 -0.000000037 0.000000318 -0.000000014 24 6 0.000000052 -0.000000086 -0.000000537 25 6 -0.000000307 -0.000000002 0.000002167 26 6 0.000000170 -0.000000418 -0.000000638 27 6 -0.000000023 0.000000630 -0.000000342 28 6 0.000000063 -0.000000042 -0.000000633 29 6 -0.000000010 0.000000965 -0.000000112 30 6 -0.000000012 0.000000632 -0.000000282 31 6 -0.000000274 0.000000937 -0.000000073 32 1 0.000000161 -0.000000623 -0.000000913 33 1 0.000000038 -0.000000645 0.000000622 34 1 0.000000113 -0.000001131 0.000000399 35 1 -0.000000023 0.000000888 -0.000001070 36 1 0.000000024 0.000000634 -0.000001265 37 1 0.000000117 0.000000298 -0.000001791 38 1 -0.000000157 0.000000656 0.000000765 39 1 -0.000000188 0.000001211 0.000000273 40 1 0.000000134 -0.000000804 -0.000000282 41 1 -0.000000205 0.000001410 0.000000247 42 1 0.000000053 -0.000001390 0.000001518 43 1 0.000000302 -0.000001594 -0.000000887 44 1 -0.000000295 0.000000474 0.000002655 45 1 0.000000192 -0.000000980 -0.000000805 46 1 -0.000000108 0.000000872 -0.000000218 47 1 0.000000065 -0.000000351 -0.000000590 48 1 -0.000000215 0.000001500 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000025 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= -9.09D-12 DEPred=-2.48D-11 R= 3.67D-01 Trust test= 3.67D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.10005097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 0.00000 0.00000 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-0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.169312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730746 2.573133 2 9 0 -3.567917 -1.090237 1.752929 3 9 0 -7.014347 -1.105423 -1.411760 4 8 0 -0.869917 0.259122 -1.274024 5 7 0 -2.106308 2.040715 0.703488 6 7 0 1.543502 -1.027869 0.242232 7 7 0 -1.797462 2.734075 -0.414079 8 7 0 -3.462437 3.760852 0.708606 9 7 0 8.630859 0.988192 -1.660700 10 6 0 -1.555183 -0.221016 -0.146504 11 6 0 -0.890258 -1.574979 0.260687 12 6 0 -1.417050 0.802581 1.005379 13 6 0 -3.035683 -0.462140 -0.472678 14 6 0 -0.804277 -2.529802 -0.933121 15 6 0 0.472516 -1.397058 0.874954 16 6 0 -3.968321 -0.881654 0.476788 17 6 0 -3.517373 -0.273627 -1.770357 18 6 0 2.644712 -0.978637 1.067315 19 6 0 -5.305812 -1.104434 0.193774 20 6 0 -4.851175 -0.484626 -2.105998 21 6 0 -3.101092 2.664938 1.355275 22 6 0 2.396620 -1.327556 2.372467 23 6 0 -5.725534 -0.896826 -1.112148 24 6 0 3.938127 -0.566813 0.502323 25 6 0 -2.640846 3.753589 -0.366377 26 6 0 5.121909 -0.608969 1.254158 27 6 0 3.997756 -0.117113 -0.824976 28 6 0 6.328516 -0.209922 0.703457 29 6 0 5.199923 0.283619 -1.386358 30 6 0 6.375435 0.240838 -0.624071 31 6 0 7.618767 0.652825 -1.196240 32 1 0 -1.537149 -2.017066 1.025084 33 1 0 -0.355839 1.022708 1.147677 34 1 0 -1.831617 0.413282 1.935269 35 1 0 -0.144039 -2.117011 -1.697070 36 1 0 -1.793259 -2.690966 -1.369769 37 1 0 -0.407321 -3.496451 -0.612095 38 1 0 -1.048427 1.217796 -1.335569 39 1 0 -2.809545 0.040322 -2.529202 40 1 0 -5.992641 -1.428040 0.966593 41 1 0 -5.212717 -0.335070 -3.117054 42 1 0 -3.517945 2.295149 2.281819 43 1 0 3.079459 -1.364564 3.209117 44 1 0 -2.653864 4.514884 -1.134194 45 1 0 5.107753 -0.963774 2.279578 46 1 0 3.082845 -0.086529 -1.406091 47 1 0 7.238767 -0.247400 1.292420 48 1 0 5.236084 0.631648 -2.413309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083339 3.611161 6.201718 2.934841 0.000000 6 N 2.562673 5.330357 8.716564 3.127295 4.790624 7 N 5.942562 4.738755 6.553854 2.779431 1.350959 8 N 7.164020 4.963346 6.386913 4.786867 2.190430 9 N 9.355745 12.836778 15.786629 9.536552 11.044635 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103485 6.365691 2.391585 3.840325 12 C 3.680102 2.961050 6.388487 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917428 14 C 3.915050 4.113991 6.389282 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472568 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972929 4.400743 5.641015 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965345 3.804917 6.098006 4.204676 1.343158 22 C 1.713465 6.001322 10.145739 5.146330 5.865757 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627496 11.131509 5.191808 6.585960 25 C 7.083204 5.367827 6.620448 4.021357 2.089085 26 C 4.708440 8.717424 12.435526 6.561042 7.718238 27 C 4.974111 8.051831 11.071923 4.902800 6.652220 28 C 6.082935 9.990782 13.539130 7.479831 8.729927 29 C 6.292521 9.413693 12.293025 6.070929 7.799734 30 C 6.769716 10.309808 13.480324 7.274469 8.771656 31 C 8.195134 11.699477 14.739942 8.498165 10.005613 32 H 2.771163 2.347933 6.063744 3.303351 4.110103 33 H 3.289644 3.892083 7.444151 2.590748 2.073110 34 H 3.410931 2.304030 6.353720 3.353833 2.059436 35 H 4.378514 4.967866 6.950240 2.520292 5.186507 36 H 4.785722 3.932300 5.456691 3.092692 5.175442 37 H 3.819365 4.623048 7.071723 3.841416 5.939488 38 H 5.213684 4.605829 6.402761 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320668 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869563 3.426815 6.118108 4.878676 2.132741 43 H 2.448618 6.810533 11.104260 6.191324 6.690762 44 H 8.018327 6.370898 7.118898 4.616658 3.130240 45 H 4.440945 8.692561 12.672465 7.060886 7.972057 46 H 4.900068 7.430980 10.148470 3.970043 5.991894 47 H 6.784564 10.849280 14.532723 8.520209 9.639126 48 H 7.115455 9.891050 12.413443 6.222540 8.100038 6 7 8 9 10 6 N 0.000000 7 N 5.073954 0.000000 8 N 6.943255 2.255401 0.000000 9 N 7.610275 10.646692 12.631273 0.000000 10 C 3.225520 2.977055 4.497122 10.368723 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397255 1.547147 13 C 4.669056 3.428180 4.405816 11.816220 1.535060 14 C 3.024785 5.381842 7.023775 10.095912 2.552082 15 C 1.297555 4.886785 6.489651 8.870035 2.556954 16 C 5.518749 4.310426 4.675738 12.915282 2.578405 17 C 5.498350 3.720733 4.735536 12.214081 2.547520 18 C 1.376899 5.975924 7.738779 6.866181 4.436943 19 C 6.849913 5.235662 5.228202 14.214393 3.868260 20 C 6.833827 4.748451 5.279648 13.569551 3.843523 21 C 6.037213 2.198828 1.322792 12.228910 3.601930 22 C 2.314201 6.469313 7.936554 7.777844 4.815226 23 C 7.395297 5.394488 5.489146 14.490005 4.333707 24 C 2.452437 6.680766 8.575523 5.396151 5.542293 25 C 6.382908 1.324002 1.353016 11.677929 4.126074 26 C 3.742255 7.863629 9.648003 4.833223 6.833442 27 C 2.826972 6.471682 8.546635 4.835884 5.595199 28 C 4.876281 8.714787 10.565502 3.510769 7.929392 29 C 4.212092 7.477530 9.566426 3.513262 6.886461 30 C 5.070274 8.547314 10.533293 2.592311 7.958397 31 C 6.465506 9.675161 11.665391 1.162981 9.275068 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938059 2.728761 4.164273 9.415355 2.158745 34 H 4.041624 3.302527 3.920523 11.078129 2.193748 35 H 2.791938 5.283267 7.165774 9.308193 2.826726 36 H 4.061823 5.508578 6.980813 11.058168 2.766534 37 H 3.260288 6.386795 7.984136 10.143978 3.501833 38 H 3.774992 1.925954 4.058723 9.687467 1.934129 39 H 5.269810 3.571325 4.975139 11.512411 2.705360 40 H 7.581443 6.068689 5.778676 15.052827 4.731482 41 H 7.577022 5.328197 5.871604 13.982724 4.713250 42 H 6.389101 3.228093 2.150899 12.839199 4.010022 43 H 3.357817 7.328762 8.678643 7.750395 5.835050 44 H 7.087633 2.103157 2.149015 11.834684 4.960986 45 H 4.105944 8.283229 9.911519 5.634557 7.129676 46 H 2.443903 5.723398 7.881307 5.656882 4.807904 47 H 5.843635 9.667201 11.442146 3.490778 8.910935 48 H 4.841596 7.608409 9.757179 3.495431 7.210184 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825694 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431500 22 C 3.914640 4.577172 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643705 3.476757 4.235512 6.570783 6.145168 26 C 6.169791 6.694203 8.339654 6.602535 4.730934 27 C 5.215047 5.789315 7.050704 5.375154 4.117686 28 C 7.360035 7.817296 9.441140 7.677041 5.977578 29 C 6.577039 7.055073 8.319626 6.646140 5.503325 30 C 7.541239 7.980820 9.438551 7.701962 6.306682 31 C 8.915674 9.301373 10.737038 9.008107 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718985 38 H 3.220659 2.405893 2.741524 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153077 5.090501 3.427544 5.633996 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401562 5.615643 43 H 4.949361 5.456334 7.194786 5.796492 3.499361 44 H 6.491720 4.459672 5.035291 7.286220 6.982978 45 H 6.358116 6.878710 8.610581 6.908399 4.862729 46 H 4.558418 5.182157 6.200703 4.615517 3.706004 47 H 8.301083 8.723992 10.427176 8.651759 6.875910 48 H 7.039284 7.482035 8.566479 6.976509 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755282 4.310224 6.809759 4.518632 4.996294 22 C 6.656193 7.297197 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264699 9.168529 25 C 4.894752 4.354070 7.237856 5.569219 5.086679 26 C 9.127483 9.159550 2.511588 10.493201 10.524662 27 C 8.107866 7.575976 2.480669 9.411112 8.948724 28 C 10.321213 10.152110 3.780705 11.679790 11.530567 29 C 9.427930 8.743525 3.760706 10.714195 10.106069 30 C 10.462560 9.972277 4.273898 11.786864 11.347210 31 C 11.807381 11.189349 5.703207 13.117348 12.554716 32 H 2.738682 3.843873 4.309070 3.965702 4.809866 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893014 4.128594 4.767421 4.172085 5.124042 35 H 4.569124 3.844843 4.088380 5.589678 4.998902 36 H 3.378502 2.996092 5.344813 4.159301 3.841981 37 H 4.550115 4.626077 4.298221 5.510570 5.572313 38 H 4.027171 2.917033 4.923154 5.084975 4.237062 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797785 7.083152 4.371906 5.362610 43 H 7.574300 8.336876 2.219293 8.914748 9.587476 44 H 5.783225 4.907157 7.943571 6.353980 5.546862 45 H 9.253752 9.553590 2.745246 10.621333 10.892342 46 H 7.341416 6.612909 2.665625 8.600306 7.974773 47 H 11.254615 11.183731 4.657330 12.621727 12.560741 48 H 9.765440 8.823601 4.628496 10.997383 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065771 8.848586 0.000000 24 C 7.792454 2.540160 9.803152 0.000000 25 C 2.088318 7.661290 5.630083 7.918548 0.000000 26 C 8.851352 3.032191 11.106273 1.402987 9.050879 27 C 7.930129 3.775242 9.758730 1.402679 7.698291 28 C 9.879635 4.415258 12.209356 2.425239 9.864249 29 C 9.060578 4.958141 10.992464 2.425382 8.634738 30 C 9.979911 5.222075 12.164126 2.803843 9.679832 31 C 11.201526 6.627850 13.434242 4.233171 10.750026 32 H 4.947332 4.214903 4.833763 5.688160 6.037778 33 H 3.205687 3.820979 6.133926 4.623981 3.869280 34 H 2.649134 4.593436 5.115245 6.025270 4.136433 35 H 6.397499 4.862029 5.743176 4.889225 6.516803 36 H 6.149959 5.780857 4.329908 6.392615 6.577042 37 H 7.006401 4.633983 5.940665 5.357949 7.590263 38 H 3.680800 5.665395 5.137789 5.606104 3.147281 39 H 4.697102 7.280220 3.374801 7.422253 4.300537 40 H 5.026390 8.506837 2.162106 9.978848 6.313526 41 H 5.784525 9.435141 2.144341 9.843350 5.558585 42 H 1.081201 6.936447 5.155693 8.182325 3.147902 43 H 7.607419 1.080565 9.819370 2.949653 8.467676 44 H 3.133651 8.481637 6.222721 8.482699 1.081334 45 H 9.022584 2.737007 11.352023 2.164310 9.449623 46 H 7.310046 4.035908 8.850453 2.145745 6.970520 47 H 10.742362 5.077364 13.201395 3.408886 10.787320 48 H 9.372566 5.899550 11.143892 3.409092 8.716793 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137404 8.076998 7.516405 8.392070 33 H 5.716593 4.913689 6.811557 6.150941 7.004318 34 H 7.061193 6.471620 8.276081 7.777697 8.598585 35 H 6.222070 4.681304 7.161947 5.866642 7.015292 36 H 7.683700 6.360611 8.741685 7.599540 8.710861 37 H 6.510978 5.556073 7.609431 6.806585 7.744239 38 H 6.936628 5.244679 7.785582 6.318001 7.521596 39 H 8.811547 7.019154 9.696229 8.094248 9.382622 40 H 11.148399 10.234074 12.384020 11.564585 12.581123 41 H 11.224394 9.493890 12.157796 10.573606 11.867261 42 H 9.172627 8.482744 10.281994 9.669695 10.513961 43 H 2.926498 4.321262 4.262382 5.322712 5.304159 44 H 9.613571 8.111416 10.314257 8.924637 10.002796 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320162 3.263548 0.000000 34 H 9.958589 2.611846 1.780343 0.000000 35 H 8.257359 3.059554 4.242084 4.737530 0.000000 36 H 9.989858 2.501010 4.711165 4.534435 1.776647 37 H 9.054048 2.479001 4.849973 4.878903 1.774639 38 H 8.686706 4.034336 2.585391 3.458181 3.474124 39 H 10.530984 4.299394 4.528266 4.585515 3.528661 40 H 13.938373 4.494638 6.149186 4.652195 6.463429 41 H 13.012011 5.787591 6.604601 6.125180 5.557262 42 H 11.782210 4.908985 3.592256 2.550534 6.832419 43 H 6.639454 5.148673 4.663676 5.376067 5.918428 44 H 10.974803 6.969641 4.762683 5.188529 7.113232 45 H 4.582564 6.843823 5.922681 7.083057 6.687676 46 H 4.600573 5.566141 4.424554 5.963760 3.823650 47 H 2.673619 8.956556 7.701439 9.117106 8.181584 48 H 2.675608 8.044559 6.641021 8.301218 6.083901 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136409 4.685589 2.431612 0.000000 40 H 4.968740 6.161686 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502344 4.298725 42 H 6.416384 7.182851 4.510511 5.360223 4.660051 43 H 6.816811 5.595019 6.660496 8.341606 9.345370 44 H 7.260882 8.336728 3.672706 4.689561 7.132957 45 H 7.995304 6.722519 7.465058 9.317520 11.187413 46 H 5.528182 4.943607 4.332856 5.999810 9.475954 47 H 9.728091 8.523272 8.816502 10.754355 13.287973 48 H 7.844769 7.220360 6.403138 8.068163 11.905894 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601258 0.000000 44 H 5.831082 4.164493 9.289954 0.000000 45 H 11.663233 9.220806 2.266860 10.095159 0.000000 46 H 8.473813 7.927389 4.788896 7.359127 4.295808 47 H 13.209489 11.097312 4.713982 11.244196 2.455380 48 H 10.516998 10.071966 6.344097 8.886335 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705595048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2849 2652. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000335 -0.000001508 -0.000000913 2 9 0.000000202 -0.000001109 -0.000000254 3 9 -0.000000062 0.000000423 -0.000000057 4 8 -0.000000161 0.000000645 0.000000289 5 7 -0.000000141 -0.000000349 0.000001207 6 7 -0.000000002 -0.000000247 -0.000000589 7 7 -0.000000142 0.000000057 0.000001572 8 7 -0.000000212 -0.000000668 0.000002339 9 7 -0.000000187 0.000001262 -0.000000021 10 6 0.000000004 0.000000015 -0.000000028 11 6 0.000000123 -0.000000208 -0.000000737 12 6 0.000000023 -0.000000611 0.000000538 13 6 -0.000000013 0.000000081 0.000000143 14 6 0.000000023 0.000000495 -0.000001200 15 6 0.000000097 -0.000000237 -0.000000812 16 6 0.000000162 -0.000000429 -0.000000245 17 6 -0.000000128 0.000000775 0.000000132 18 6 0.000000219 -0.000000437 -0.000000617 19 6 -0.000000027 -0.000000358 -0.000000239 20 6 -0.000000087 0.000000894 0.000000113 21 6 -0.000000029 -0.000000784 0.000001767 22 6 0.000000177 -0.000001051 -0.000000823 23 6 -0.000000049 0.000000287 0.000000073 24 6 0.000000055 -0.000000124 -0.000000539 25 6 -0.000000041 0.000000013 0.000002289 26 6 0.000000050 -0.000000442 -0.000000648 27 6 -0.000000081 0.000000590 -0.000000215 28 6 0.000000055 -0.000000098 -0.000000518 29 6 -0.000000154 0.000000995 -0.000000196 30 6 -0.000000063 0.000000593 -0.000000226 31 6 0.000000006 0.000001053 -0.000000204 32 1 0.000000137 -0.000000658 -0.000000913 33 1 0.000000027 -0.000000622 0.000000619 34 1 0.000000099 -0.000001119 0.000000416 35 1 -0.000000028 0.000000886 -0.000001060 36 1 0.000000020 0.000000631 -0.000001266 37 1 0.000000129 0.000000291 -0.000001797 38 1 -0.000000119 0.000000676 0.000000751 39 1 -0.000000194 0.000001210 0.000000271 40 1 0.000000149 -0.000000799 -0.000000285 41 1 -0.000000205 0.000001411 0.000000246 42 1 0.000000044 -0.000001400 0.000001520 43 1 0.000000282 -0.000001565 -0.000000897 44 1 -0.000000306 0.000000473 0.000002646 45 1 0.000000206 -0.000001001 -0.000000837 46 1 -0.000000115 0.000000899 -0.000000216 47 1 0.000000114 -0.000000370 -0.000000598 48 1 -0.000000192 0.000001538 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000723 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 0.000000034 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= -1.14D-11 DEPred=-6.17D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.68202820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.236423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730741 2.573138 2 9 0 -3.567917 -1.090234 1.752931 3 9 0 -7.014346 -1.105432 -1.411759 4 8 0 -0.869917 0.259118 -1.274025 5 7 0 -2.106309 2.040718 0.703479 6 7 0 1.543502 -1.027871 0.242235 7 7 0 -1.797459 2.734074 -0.414090 8 7 0 -3.462436 3.760857 0.708589 9 7 0 8.630857 0.988199 -1.660699 10 6 0 -1.555183 -0.221016 -0.146503 11 6 0 -0.890258 -1.574978 0.260693 12 6 0 -1.417052 0.802585 1.005376 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804277 -2.529805 -0.933112 15 6 0 0.472516 -1.397055 0.874960 16 6 0 -3.968320 -0.881656 0.476790 17 6 0 -3.517373 -0.273633 -1.770357 18 6 0 2.644712 -0.978637 1.067318 19 6 0 -5.305811 -1.104437 0.193776 20 6 0 -4.851174 -0.484635 -2.105997 21 6 0 -3.101093 2.664944 1.355262 22 6 0 2.396621 -1.327549 2.372472 23 6 0 -5.725534 -0.896833 -1.112147 24 6 0 3.938127 -0.566814 0.502324 25 6 0 -2.640842 3.753589 -0.366392 26 6 0 5.121917 -0.609010 1.254145 27 6 0 3.997748 -0.117074 -0.824961 28 6 0 6.328523 -0.209961 0.703444 29 6 0 5.199914 0.283661 -1.386344 30 6 0 6.375434 0.240841 -0.624070 31 6 0 7.618765 0.652830 -1.196239 32 1 0 -1.537150 -2.017062 1.025092 33 1 0 -0.355841 1.022712 1.147675 34 1 0 -1.831621 0.413290 1.935267 35 1 0 -0.144041 -2.117016 -1.697063 36 1 0 -1.793259 -2.690972 -1.369757 37 1 0 -0.407320 -3.496452 -0.612082 38 1 0 -1.048424 1.217792 -1.335572 39 1 0 -2.809545 0.040315 -2.529202 40 1 0 -5.992639 -1.428042 0.966596 41 1 0 -5.212716 -0.335081 -3.117053 42 1 0 -3.517949 2.295159 2.281806 43 1 0 3.079460 -1.364551 3.209122 44 1 0 -2.653857 4.514882 -1.134211 45 1 0 5.107767 -0.963850 2.279553 46 1 0 3.082831 -0.086460 -1.406066 47 1 0 7.238780 -0.247471 1.292396 48 1 0 5.236069 0.631722 -2.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083344 3.611164 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127295 4.790627 7 N 5.942565 4.738758 6.553858 2.779430 1.350959 8 N 7.164026 4.963352 6.386917 4.786866 2.190430 9 N 9.355744 12.836776 15.786628 9.536550 11.044631 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680107 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113987 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737220 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251342 9.972929 4.400744 5.641018 19 C 6.530437 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965352 3.804922 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191808 6.585962 25 C 7.083207 5.367832 6.620454 4.021355 2.089085 26 C 4.708441 8.717429 12.435528 6.561049 7.718261 27 C 4.974110 8.051823 11.071919 4.902790 6.652196 28 C 6.082935 9.990786 13.539132 7.479836 8.729945 29 C 6.292520 9.413686 12.293021 6.070920 7.799712 30 C 6.769716 10.309807 13.480323 7.274468 8.771654 31 C 8.195134 11.699475 14.739941 8.498163 10.005610 32 H 2.771164 2.347930 6.063744 3.303352 4.110104 33 H 3.289648 3.892082 7.444151 2.590749 2.073110 34 H 3.410938 2.304030 6.353718 3.353833 2.059436 35 H 4.378514 4.967863 6.950236 2.520291 5.186506 36 H 4.785721 3.932296 5.456688 3.092694 5.175442 37 H 3.819362 4.623045 7.071723 3.841415 5.939488 38 H 5.213685 4.605831 6.402765 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866054 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869571 3.426819 6.118106 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191323 6.690763 44 H 8.018330 6.370904 7.118906 4.616656 3.130240 45 H 4.440945 8.692571 12.672468 7.060897 7.972097 46 H 4.900066 7.430967 10.148464 3.970022 5.991848 47 H 6.784565 10.849287 14.532727 8.520218 9.639156 48 H 7.115454 9.891039 12.413438 6.222525 8.100000 6 7 8 9 10 6 N 0.000000 7 N 5.073954 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646684 12.631266 0.000000 10 C 3.225520 2.977055 4.497122 10.368722 0.000000 11 C 2.494565 4.454915 5.940357 10.045559 1.562417 12 C 3.563402 2.426982 3.608746 10.397254 1.547147 13 C 4.669056 3.428181 4.405817 11.816219 1.535060 14 C 3.024784 5.381841 7.023775 10.095915 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518748 4.310429 4.675743 12.915281 2.578404 17 C 5.498351 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975925 7.738782 6.866181 4.436944 19 C 6.849913 5.235666 5.228207 14.214391 3.868260 20 C 6.833827 4.748453 5.279648 13.569550 3.843523 21 C 6.037216 2.198828 1.322792 12.228906 3.601931 22 C 2.314201 6.469314 7.936557 7.777844 4.815227 23 C 7.395296 5.394491 5.489150 14.490004 4.333707 24 C 2.452437 6.680765 8.575524 5.396151 5.542293 25 C 6.382908 1.324001 1.353016 11.677919 4.126075 26 C 3.742253 7.863649 9.648029 4.833224 6.833449 27 C 2.826974 6.471653 8.546605 4.835885 5.595190 28 C 4.876280 8.714804 10.565523 3.510769 7.929398 29 C 4.212093 7.477502 9.566396 3.513263 6.886453 30 C 5.070274 8.547309 10.533289 2.592311 7.958396 31 C 6.465507 9.675154 11.665385 1.162981 9.275067 32 H 3.328931 4.971146 6.098462 10.937707 2.144468 33 H 2.938063 2.728760 4.164272 9.415354 2.158745 34 H 4.041628 3.302527 3.920523 11.078129 2.193748 35 H 2.791938 5.283264 7.165772 9.308196 2.826724 36 H 4.061823 5.508579 6.980814 11.058171 2.766534 37 H 3.260285 6.386795 7.984137 10.143980 3.501833 38 H 3.774991 1.925953 4.058722 9.687461 1.934130 39 H 5.269811 3.571324 4.975136 11.512410 2.705360 40 H 7.581442 6.068693 5.778682 15.052825 4.731482 41 H 7.577022 5.328199 5.871603 13.982723 4.713250 42 H 6.389105 3.228093 2.150899 12.839197 4.010022 43 H 3.357817 7.328760 8.678644 7.750393 5.835050 44 H 7.087632 2.103157 2.149015 11.834671 4.960986 45 H 4.105940 8.283266 9.911567 5.634558 7.129688 46 H 2.443907 5.723344 7.881251 5.656883 4.807887 47 H 5.843633 9.667229 11.442182 3.490778 8.910944 48 H 4.841599 7.608363 9.757129 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836064 4.488340 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435597 5.908066 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854417 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431502 22 C 3.914640 4.577175 6.193038 4.755844 2.439171 23 C 5.071929 5.092635 2.798781 5.188200 6.527988 24 C 4.938430 5.550339 7.042415 5.329560 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145167 26 C 6.169789 6.694222 8.339659 6.602524 4.730933 27 C 5.215049 5.789298 7.050697 5.375167 4.117687 28 C 7.360034 7.817310 9.441144 7.677032 5.977577 29 C 6.577041 7.055058 8.319619 6.646151 5.503325 30 C 7.541239 7.980820 9.438550 7.701963 6.306682 31 C 8.915675 9.301372 10.737037 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572124 34 H 2.764701 1.090007 2.830960 4.236135 3.116191 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751846 3.874704 2.129061 3.629618 4.942294 40 H 5.153075 5.090501 3.427544 5.633993 6.465879 41 H 5.624069 5.718021 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927145 6.401561 5.615645 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358111 6.878742 8.610589 6.908379 4.862726 46 H 4.558422 5.182123 6.200690 4.615542 3.706006 47 H 8.301081 8.724014 10.427183 8.651746 6.875909 48 H 7.039287 7.482009 8.566468 6.976528 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310223 6.809763 4.518636 4.996294 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264699 9.168528 25 C 4.894757 4.354072 7.237856 5.569225 5.086682 26 C 9.127487 9.159554 2.511587 10.493205 10.524665 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321217 10.152113 3.780704 11.679793 11.530569 29 C 9.427924 8.743520 3.760706 10.714189 10.106065 30 C 10.462559 9.972276 4.273898 11.786863 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738681 3.843873 4.309070 3.965700 4.809866 33 H 4.138443 4.493407 3.607655 5.471461 5.750348 34 H 2.893013 4.128592 4.767427 4.172083 5.124040 35 H 4.569120 3.844840 4.088381 5.589674 4.998899 36 H 3.378498 2.996093 5.344813 4.159297 3.841981 37 H 4.550113 4.626078 4.298218 5.510569 5.572313 38 H 4.027174 2.917035 4.923153 5.084978 4.237065 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797782 7.083157 4.371907 5.362607 43 H 7.574301 8.336877 2.219292 8.914748 9.587476 44 H 5.783230 4.907160 7.943571 6.353987 5.546867 45 H 9.253760 9.553597 2.745245 10.621339 10.892346 46 H 7.341404 6.612899 2.665625 8.600296 7.974765 47 H 11.254621 11.183737 4.657330 12.621732 12.560745 48 H 9.765430 8.823592 4.628496 10.997375 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792457 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630089 7.918546 0.000000 26 C 8.851378 3.032192 11.106276 1.402987 9.050902 27 C 7.930104 3.775240 9.758725 1.402678 7.698259 28 C 9.879656 4.415258 12.209359 2.425239 9.864267 29 C 9.060553 4.958139 10.992459 2.425382 8.634706 30 C 9.979909 5.222074 12.164125 2.803843 9.679825 31 C 11.201523 6.627849 13.434241 4.233172 10.750017 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623985 3.869278 34 H 2.649134 4.593441 5.115243 6.025274 4.136432 35 H 6.397498 4.862030 5.743172 4.889226 6.516801 36 H 6.149959 5.780856 4.329905 6.392615 6.577044 37 H 7.006402 4.633982 5.940664 5.357947 7.590262 38 H 3.680800 5.665394 5.137793 5.606102 3.147280 39 H 4.697099 7.280222 3.374801 7.422253 4.300536 40 H 5.026394 8.506837 2.162106 9.978847 6.313534 41 H 5.784523 9.435141 2.144341 9.843349 5.558588 42 H 1.081201 6.936453 5.155692 8.182330 3.147903 43 H 7.607421 1.080565 9.819370 2.949652 8.467674 44 H 3.133651 8.481636 6.222728 8.482696 1.081334 45 H 9.022630 2.737010 11.352027 2.164310 9.449666 46 H 7.309998 4.035905 8.850445 2.145746 6.970461 47 H 10.742397 5.077365 13.201399 3.408886 10.787353 48 H 9.372524 5.899547 11.143885 3.409092 8.716739 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716615 4.913670 6.811574 6.150924 7.004318 34 H 7.061212 6.471607 8.276097 7.777685 8.598587 35 H 6.222060 4.681319 7.161939 5.866656 7.015294 36 H 7.683690 6.360623 8.741677 7.599552 8.710863 37 H 6.510959 5.556090 7.609415 6.806600 7.744239 38 H 6.936638 5.244659 7.785590 6.317983 7.521591 39 H 8.811551 7.019149 9.696232 8.094243 9.382621 40 H 11.148402 10.234069 12.384022 11.564580 12.581122 41 H 11.224395 9.493886 12.157798 10.573602 11.867260 42 H 9.172653 8.482722 10.282016 9.669673 10.513961 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613593 8.111381 10.314274 8.924602 10.002788 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320162 3.263548 0.000000 34 H 9.958590 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242085 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054049 2.479002 4.849974 4.878904 1.774639 38 H 8.686700 4.034336 2.585391 3.458180 3.474122 39 H 10.530983 4.299395 4.528266 4.585513 3.528660 40 H 13.938372 4.494636 6.149185 4.652193 6.463425 41 H 13.012010 5.787591 6.604600 6.125178 5.557259 42 H 11.782209 4.908986 3.592256 2.550534 6.832418 43 H 6.639452 5.148674 4.663677 5.376071 5.918430 44 H 10.974791 6.969642 4.762681 5.188528 7.113230 45 H 4.582564 6.843818 5.922718 7.083089 6.687657 46 H 4.600573 5.566145 4.424514 5.963732 3.823681 47 H 2.673619 8.956553 7.701466 9.117130 8.181572 48 H 2.675608 8.044562 6.640991 8.301196 6.083923 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136412 4.685591 2.431615 0.000000 40 H 4.968735 6.161684 6.061822 4.950633 0.000000 41 H 4.505103 6.273833 4.788154 2.502344 4.298725 42 H 6.416383 7.182852 4.510510 5.360220 4.660053 43 H 6.816812 5.595019 6.660493 8.341606 9.345370 44 H 7.260884 8.336727 3.672705 4.689561 7.132966 45 H 7.995285 6.722485 7.465077 9.317527 11.187419 46 H 5.528206 4.943643 4.332818 5.999800 9.475944 47 H 9.728078 8.523248 8.816517 10.754360 13.287978 48 H 7.844788 7.220387 6.403109 8.068154 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831086 4.164493 9.289951 0.000000 45 H 11.663236 9.220853 2.266868 10.095202 0.000000 46 H 8.473806 7.927346 4.788892 7.359065 4.295808 47 H 13.209492 11.097347 4.713984 11.244229 2.455381 48 H 10.516992 10.071928 6.344093 8.886276 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704869566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000137 -0.000001131 -0.000000915 2 9 0.000000140 -0.000001118 -0.000000280 3 9 -0.000000040 0.000000411 -0.000000031 4 8 -0.000000026 0.000000559 0.000000223 5 7 -0.000000042 -0.000000725 0.000001585 6 7 -0.000000007 0.000000124 -0.000000592 7 7 -0.000000020 0.000000262 0.000001538 8 7 0.000000134 -0.000000594 0.000002311 9 7 -0.000000227 0.000001272 -0.000000009 10 6 -0.000000005 -0.000000051 0.000000084 11 6 0.000000087 -0.000000188 -0.000000698 12 6 0.000000081 -0.000000714 0.000000596 13 6 0.000000003 0.000000148 -0.000000112 14 6 0.000000075 0.000000419 -0.000001290 15 6 0.000000264 -0.000000682 -0.000000733 16 6 -0.000000011 -0.000000461 -0.000000028 17 6 -0.000000146 0.000000764 0.000000141 18 6 -0.000000043 -0.000000452 -0.000000775 19 6 0.000000117 -0.000000368 -0.000000095 20 6 -0.000000147 0.000000888 0.000000167 21 6 -0.000000179 -0.000000754 0.000001527 22 6 0.000000281 -0.000001339 -0.000000768 23 6 -0.000000021 0.000000355 -0.000000140 24 6 0.000000079 -0.000000057 -0.000000496 25 6 -0.000000611 0.000000230 0.000002248 26 6 0.000000237 -0.000000435 -0.000000581 27 6 -0.000000049 0.000000664 -0.000000452 28 6 0.000000047 -0.000000074 -0.000000495 29 6 -0.000000061 0.000000951 -0.000000149 30 6 -0.000000101 0.000000638 -0.000000303 31 6 -0.000000084 0.000000972 -0.000000150 32 1 0.000000184 -0.000000587 -0.000000923 33 1 0.000000069 -0.000000638 0.000000625 34 1 0.000000119 -0.000001129 0.000000391 35 1 -0.000000027 0.000000887 -0.000001075 36 1 0.000000033 0.000000644 -0.000001254 37 1 0.000000102 0.000000311 -0.000001781 38 1 -0.000000214 0.000000673 0.000000801 39 1 -0.000000172 0.000001212 0.000000271 40 1 0.000000116 -0.000000811 -0.000000284 41 1 -0.000000209 0.000001410 0.000000242 42 1 0.000000106 -0.000001384 0.000001470 43 1 0.000000323 -0.000001596 -0.000000867 44 1 -0.000000257 0.000000444 0.000002650 45 1 0.000000191 -0.000000976 -0.000000808 46 1 -0.000000098 0.000000868 -0.000000211 47 1 0.000000093 -0.000000351 -0.000000580 48 1 -0.000000219 0.000001510 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000051 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.09D-11 DEPred=-7.24D-12 R= 2.89D+00 Trust test= 2.89D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.36830112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 -0.00001 -0.00001 -3.13464 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D88 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.04038 -0.00000 0.00000 -0.00005 -0.00005 -3.04043 D90 0.10196 -0.00000 0.00000 -0.00005 -0.00005 0.10191 D91 0.10660 -0.00000 0.00000 -0.00005 -0.00005 0.10655 D92 -3.03425 -0.00000 0.00000 -0.00005 -0.00005 -3.03430 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.175244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730745 2.573132 2 9 0 -3.567918 -1.090237 1.752928 3 9 0 -7.014347 -1.105421 -1.411762 4 8 0 -0.869917 0.259123 -1.274024 5 7 0 -2.106309 2.040714 0.703490 6 7 0 1.543502 -1.027869 0.242231 7 7 0 -1.797464 2.734076 -0.414076 8 7 0 -3.462438 3.760850 0.708612 9 7 0 8.630860 0.988189 -1.660701 10 6 0 -1.555183 -0.221016 -0.146504 11 6 0 -0.890258 -1.574979 0.260686 12 6 0 -1.417050 0.802580 1.005379 13 6 0 -3.035683 -0.462140 -0.472678 14 6 0 -0.804276 -2.529802 -0.933123 15 6 0 0.472516 -1.397059 0.874953 16 6 0 -3.968321 -0.881654 0.476787 17 6 0 -3.517373 -0.273626 -1.770358 18 6 0 2.644712 -0.978637 1.067315 19 6 0 -5.305812 -1.104433 0.193773 20 6 0 -4.851174 -0.484624 -2.105999 21 6 0 -3.101092 2.664936 1.355278 22 6 0 2.396620 -1.327556 2.372467 23 6 0 -5.725534 -0.896824 -1.112150 24 6 0 3.938127 -0.566813 0.502323 25 6 0 -2.640849 3.753588 -0.366372 26 6 0 5.121908 -0.608959 1.254161 27 6 0 3.997758 -0.117123 -0.824979 28 6 0 6.328514 -0.209913 0.703459 29 6 0 5.199925 0.283609 -1.386362 30 6 0 6.375436 0.240836 -0.624072 31 6 0 7.618767 0.652822 -1.196241 32 1 0 -1.537149 -2.017066 1.025083 33 1 0 -0.355839 1.022707 1.147678 34 1 0 -1.831616 0.413280 1.935270 35 1 0 -0.144039 -2.117010 -1.697071 36 1 0 -1.793258 -2.690965 -1.369771 37 1 0 -0.407321 -3.496451 -0.612097 38 1 0 -1.048428 1.217797 -1.335568 39 1 0 -2.809544 0.040324 -2.529202 40 1 0 -5.992641 -1.428039 0.966591 41 1 0 -5.212716 -0.335067 -3.117055 42 1 0 -3.517945 2.295146 2.281822 43 1 0 3.079459 -1.364565 3.209117 44 1 0 -2.653867 4.514885 -1.134188 45 1 0 5.107751 -0.963756 2.279584 46 1 0 3.082848 -0.086545 -1.406097 47 1 0 7.238764 -0.247385 1.292425 48 1 0 5.236088 0.631630 -2.413315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083336 3.611160 6.201717 2.934841 0.000000 6 N 2.562673 5.330357 8.716564 3.127294 4.790624 7 N 5.942560 4.738753 6.553852 2.779432 1.350959 8 N 7.164017 4.963343 6.386911 4.786868 2.190430 9 N 9.355745 12.836780 15.786629 9.536552 11.044637 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103486 6.365692 2.391585 3.840325 12 C 3.680099 2.961050 6.388487 2.406321 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917427 14 C 3.915050 4.113992 6.389283 2.810449 5.026271 15 C 1.751724 4.146093 7.833724 3.027072 4.300932 16 C 5.226465 1.353649 3.590956 3.737221 3.472566 17 C 6.256460 3.617036 3.612381 2.745759 3.669768 18 C 2.539318 6.251343 9.972929 4.400742 5.641014 19 C 6.530436 2.334832 2.344533 4.867328 4.515372 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965341 3.804914 6.098005 4.204677 1.343158 22 C 1.713465 6.001322 10.145740 5.146330 5.865756 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627496 11.131509 5.191808 6.585960 25 C 7.083201 5.367824 6.620445 4.021358 2.089086 26 C 4.708441 8.717424 12.435526 6.561040 7.718233 27 C 4.974111 8.051833 11.071924 4.902802 6.652226 28 C 6.082935 9.990782 13.539130 7.479829 8.729923 29 C 6.292521 9.413696 12.293025 6.070931 7.799740 30 C 6.769717 10.309809 13.480324 7.274469 8.771657 31 C 8.195135 11.699478 14.739942 8.498165 10.005615 32 H 2.771163 2.347934 6.063745 3.303351 4.110103 33 H 3.289642 3.892084 7.444151 2.590748 2.073110 34 H 3.410927 2.304030 6.353721 3.353833 2.059436 35 H 4.378514 4.967867 6.950241 2.520293 5.186508 36 H 4.785723 3.932301 5.456691 3.092692 5.175442 37 H 3.819367 4.623049 7.071724 3.841416 5.939488 38 H 5.213682 4.605829 6.402760 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215846 41 H 8.354727 5.195418 2.597564 4.754969 5.467236 42 H 5.869559 3.426812 6.118108 4.878676 2.132741 43 H 2.448618 6.810533 11.104260 6.191323 6.690760 44 H 8.018325 6.370896 7.118894 4.616659 3.130240 45 H 4.440945 8.692559 12.672464 7.060883 7.972049 46 H 4.900068 7.430984 10.148471 3.970048 5.991906 47 H 6.784564 10.849279 14.532723 8.520207 9.639120 48 H 7.115456 9.891053 12.413444 6.222543 8.100048 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943255 2.255401 0.000000 9 N 7.610275 10.646696 12.631277 0.000000 10 C 3.225519 2.977056 4.497122 10.368724 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563398 2.426983 3.608746 10.397256 1.547147 13 C 4.669055 3.428179 4.405815 11.816221 1.535060 14 C 3.024785 5.381843 7.023775 10.095911 2.552082 15 C 1.297555 4.886786 6.489650 8.870035 2.556954 16 C 5.518749 4.310424 4.675736 12.915283 2.578405 17 C 5.498350 3.720733 4.735536 12.214080 2.547520 18 C 1.376899 5.975924 7.738778 6.866182 4.436943 19 C 6.849914 5.235660 5.228199 14.214393 3.868260 20 C 6.833826 4.748450 5.279647 13.569551 3.843523 21 C 6.037213 2.198828 1.322792 12.228913 3.601930 22 C 2.314201 6.469313 7.936552 7.777845 4.815225 23 C 7.395296 5.394486 5.489145 14.490005 4.333707 24 C 2.452438 6.680767 8.575523 5.396151 5.542292 25 C 6.382909 1.324002 1.353016 11.677934 4.126075 26 C 3.742255 7.863625 9.647998 4.833224 6.833440 27 C 2.826972 6.471690 8.546643 4.835884 5.595201 28 C 4.876282 8.714785 10.565498 3.510769 7.929391 29 C 4.212092 7.477538 9.566434 3.513262 6.886463 30 C 5.070274 8.547317 10.533295 2.592311 7.958397 31 C 6.465507 9.675164 11.665394 1.162981 9.275069 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938059 2.728762 4.164273 9.415356 2.158745 34 H 4.041623 3.302527 3.920523 11.078129 2.193748 35 H 2.791938 5.283268 7.165775 9.308192 2.826726 36 H 4.061823 5.508578 6.980814 11.058167 2.766534 37 H 3.260289 6.386796 7.984136 10.143978 3.501833 38 H 3.774992 1.925955 4.058724 9.687468 1.934129 39 H 5.269809 3.571325 4.975141 11.512410 2.705360 40 H 7.581444 6.068687 5.778672 15.052828 4.731482 41 H 7.577022 5.328197 5.871604 13.982724 4.713250 42 H 6.389100 3.228093 2.150898 12.839201 4.010022 43 H 3.357817 7.328762 8.678642 7.750396 5.835049 44 H 7.087634 2.103157 2.149015 11.834689 4.960986 45 H 4.105945 8.283220 9.911508 5.634557 7.129673 46 H 2.443903 5.723412 7.881320 5.656883 4.807908 47 H 5.843636 9.667195 11.442138 3.490778 8.910933 48 H 4.841596 7.608422 9.757192 3.495431 7.210187 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395454 3.836068 4.488342 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441060 4.406572 2.451568 4.854420 5.825694 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431499 22 C 3.914640 4.577170 6.193037 4.755844 2.439171 23 C 5.071930 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550335 7.042415 5.329561 3.583102 25 C 5.643705 3.476757 4.235511 6.570783 6.145168 26 C 6.169791 6.694199 8.339653 6.602538 4.730935 27 C 5.215047 5.789319 7.050705 5.375151 4.117686 28 C 7.360036 7.817293 9.441139 7.677043 5.977578 29 C 6.577039 7.055077 8.319627 6.646137 5.503325 30 C 7.541239 7.980821 9.438551 7.701961 6.306682 31 C 8.915674 9.301374 10.737038 9.008107 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764699 1.090007 2.830963 4.236134 3.116187 35 H 2.164129 4.177057 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153078 5.090501 3.427545 5.633997 6.465881 41 H 5.624069 5.718023 3.427586 5.387092 7.027504 42 H 5.095841 2.875903 3.927145 6.401561 5.615642 43 H 4.949360 5.456333 7.194786 5.796492 3.499361 44 H 6.491720 4.459672 5.035290 7.286221 6.982979 45 H 6.358117 6.878703 8.610579 6.908404 4.862729 46 H 4.558417 5.182165 6.200706 4.615511 3.706004 47 H 8.301084 8.723987 10.427175 8.651763 6.875911 48 H 7.039284 7.482041 8.566481 6.976505 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755280 4.310224 6.809758 4.518630 4.996294 22 C 6.656193 7.297197 1.373578 8.007744 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799712 1.470285 9.264699 9.168528 25 C 4.894749 4.354070 7.237856 5.569215 5.086677 26 C 9.127482 9.159549 2.511588 10.493201 10.524661 27 C 8.107868 7.575977 2.480669 9.411114 8.948724 28 C 10.321213 10.152109 3.780705 11.679790 11.530566 29 C 9.427932 8.743526 3.760706 10.714196 10.106070 30 C 10.462561 9.972277 4.273898 11.786864 11.347210 31 C 11.807382 11.189349 5.703208 13.117349 12.554716 32 H 2.738683 3.843873 4.309070 3.965703 4.809866 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893014 4.128594 4.767420 4.172086 5.124043 35 H 4.569125 3.844843 4.088380 5.589679 4.998903 36 H 3.378503 2.996092 5.344813 4.159302 3.841982 37 H 4.550116 4.626077 4.298222 5.510571 5.572313 38 H 4.027170 2.917031 4.923154 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797786 7.083150 4.371905 5.362611 43 H 7.574301 8.336876 2.219293 8.914749 9.587476 44 H 5.783222 4.907156 7.943572 6.353976 5.546860 45 H 9.253750 9.553589 2.745246 10.621332 10.892340 46 H 7.341419 6.612911 2.665625 8.600308 7.974775 47 H 11.254614 11.183730 4.657330 12.621726 12.560740 48 H 9.765442 8.823602 4.628496 10.997385 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065771 8.848586 0.000000 24 C 7.792454 2.540160 9.803152 0.000000 25 C 2.088318 7.661290 5.630081 7.918549 0.000000 26 C 8.851347 3.032191 11.106273 1.402987 9.050875 27 C 7.930135 3.775242 9.758730 1.402679 7.698300 28 C 9.879631 4.415258 12.209356 2.425239 9.864246 29 C 9.060584 4.958141 10.992464 2.425382 8.634747 30 C 9.979913 5.222075 12.164126 2.803843 9.679836 31 C 11.201529 6.627850 13.434242 4.233172 10.750030 32 H 4.947332 4.214903 4.833764 5.688160 6.037778 33 H 3.205687 3.820978 6.133926 4.623981 3.869281 34 H 2.649134 4.593434 5.115246 6.025268 4.136433 35 H 6.397500 4.862029 5.743177 4.889225 6.516805 36 H 6.149959 5.780857 4.329908 6.392616 6.577042 37 H 7.006401 4.633984 5.940665 5.357950 7.590263 38 H 3.680801 5.665395 5.137788 5.606104 3.147282 39 H 4.697103 7.280220 3.374801 7.422252 4.300538 40 H 5.026388 8.506838 2.162106 9.978849 6.313523 41 H 5.784525 9.435140 2.144341 9.843349 5.558584 42 H 1.081200 6.936445 5.155693 8.182325 3.147902 43 H 7.607418 1.080565 9.819370 2.949653 8.467676 44 H 3.133651 8.481637 6.222718 8.482700 1.081334 45 H 9.022574 2.737007 11.352022 2.164310 9.449614 46 H 7.310058 4.035908 8.850455 2.145745 6.970534 47 H 10.742355 5.077363 13.201394 3.408886 10.787314 48 H 9.372577 5.899550 11.143894 3.409092 8.716807 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076999 7.516405 8.392070 33 H 5.716588 4.913694 6.811553 6.150945 7.004318 34 H 7.061189 6.471623 8.276077 7.777700 8.598585 35 H 6.222072 4.681301 7.161948 5.866639 7.015291 36 H 7.683703 6.360608 8.741687 7.599538 8.710860 37 H 6.510983 5.556069 7.609434 6.806581 7.744239 38 H 6.936626 5.244683 7.785580 6.318006 7.521597 39 H 8.811545 7.019154 9.696227 8.094249 9.382621 40 H 11.148399 10.234076 12.384020 11.564587 12.581124 41 H 11.224393 9.493890 12.157795 10.573606 11.867261 42 H 9.172621 8.482750 10.281989 9.669700 10.513961 43 H 2.926498 4.321263 4.262382 5.322713 5.304160 44 H 9.613567 8.111425 10.314254 8.924647 10.002800 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320163 3.263548 0.000000 34 H 9.958589 2.611845 1.780344 0.000000 35 H 8.257358 3.059554 4.242084 4.737530 0.000000 36 H 9.989858 2.501011 4.711165 4.534435 1.776647 37 H 9.054048 2.479001 4.849973 4.878902 1.774639 38 H 8.686707 4.034335 2.585391 3.458181 3.474124 39 H 10.530984 4.299394 4.528266 4.585515 3.528661 40 H 13.938374 4.494639 6.149186 4.652195 6.463430 41 H 13.012010 5.787591 6.604600 6.125181 5.557262 42 H 11.782212 4.908983 3.592256 2.550533 6.832419 43 H 6.639454 5.148673 4.663675 5.376065 5.918428 44 H 10.974807 6.969641 4.762683 5.188529 7.113234 45 H 4.582564 6.843824 5.922673 7.083050 6.687681 46 H 4.600573 5.566140 4.424564 5.963767 3.823643 47 H 2.673619 8.956557 7.701433 9.117101 8.181587 48 H 2.675608 8.044558 6.641028 8.301223 6.083896 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136408 4.685589 2.431612 0.000000 40 H 4.968741 6.161687 6.061818 4.950633 0.000000 41 H 4.505102 6.273833 4.788149 2.502344 4.298725 42 H 6.416383 7.182850 4.510511 5.360225 4.660049 43 H 6.816811 5.595019 6.660496 8.341605 9.345371 44 H 7.260883 8.336729 3.672707 4.689562 7.132954 45 H 7.995309 6.722527 7.465054 9.317518 11.187413 46 H 5.528176 4.943599 4.332865 5.999812 9.475957 47 H 9.728094 8.523277 8.816499 10.754353 13.287972 48 H 7.844764 7.220353 6.403145 8.068164 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480481 7.601256 0.000000 44 H 5.831080 4.164493 9.289955 0.000000 45 H 11.663232 9.220795 2.266858 10.095150 0.000000 46 H 8.473813 7.927399 4.788898 7.359143 4.295808 47 H 13.209487 11.097304 4.713981 11.244190 2.455380 48 H 10.516998 10.071975 6.344098 8.886350 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705783193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1624 761. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000413 -0.000001662 -0.000000947 2 9 0.000000212 -0.000001100 -0.000000287 3 9 -0.000000045 0.000000429 -0.000000059 4 8 -0.000000179 0.000000683 0.000000271 5 7 -0.000000044 -0.000000304 0.000001051 6 7 0.000000146 -0.000000318 -0.000000624 7 7 -0.000000276 -0.000000002 0.000001568 8 7 -0.000000358 -0.000000608 0.000002198 9 7 -0.000000094 0.000001292 -0.000000063 10 6 0.000000016 0.000000051 -0.000000032 11 6 0.000000108 -0.000000200 -0.000000761 12 6 -0.000000011 -0.000000541 0.000000545 13 6 -0.000000007 0.000000053 0.000000240 14 6 0.000000015 0.000000506 -0.000001162 15 6 -0.000000064 -0.000000130 -0.000000733 16 6 0.000000137 -0.000000450 -0.000000247 17 6 -0.000000118 0.000000785 0.000000103 18 6 0.000000353 -0.000000474 -0.000000529 19 6 -0.000000014 -0.000000343 -0.000000283 20 6 -0.000000126 0.000000886 0.000000100 21 6 0.000000036 -0.000000814 0.000001858 22 6 0.000000152 -0.000000907 -0.000000896 23 6 -0.000000062 0.000000265 0.000000145 24 6 0.000000019 -0.000000140 -0.000000580 25 6 0.000000178 -0.000000047 0.000002401 26 6 -0.000000034 -0.000000441 -0.000000705 27 6 -0.000000061 0.000000559 -0.000000094 28 6 0.000000079 -0.000000096 -0.000000543 29 6 -0.000000177 0.000001002 -0.000000188 30 6 -0.000000047 0.000000586 -0.000000209 31 6 -0.000000133 0.000001011 -0.000000142 32 1 0.000000125 -0.000000674 -0.000000916 33 1 -0.000000004 -0.000000621 0.000000613 34 1 0.000000096 -0.000001122 0.000000429 35 1 -0.000000016 0.000000898 -0.000001073 36 1 0.000000006 0.000000632 -0.000001269 37 1 0.000000136 0.000000284 -0.000001796 38 1 -0.000000095 0.000000665 0.000000747 39 1 -0.000000184 0.000001212 0.000000258 40 1 0.000000162 -0.000000793 -0.000000295 41 1 -0.000000202 0.000001414 0.000000237 42 1 -0.000000003 -0.000001431 0.000001606 43 1 0.000000244 -0.000001548 -0.000000933 44 1 -0.000000317 0.000000471 0.000002646 45 1 0.000000216 -0.000000998 -0.000000845 46 1 -0.000000101 0.000000905 -0.000000223 47 1 0.000000108 -0.000000368 -0.000000609 48 1 -0.000000184 0.000001540 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000059 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.36D-11 DEPred=-1.18D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.22493834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79057 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00001 0.00001 -0.71126 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 1.09354 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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=-1.571665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730744 2.573138 2 9 0 -3.567916 -1.090234 1.752931 3 9 0 -7.014346 -1.105433 -1.411757 4 8 0 -0.869917 0.259117 -1.274025 5 7 0 -2.106309 2.040718 0.703477 6 7 0 1.543502 -1.027872 0.242235 7 7 0 -1.797459 2.734073 -0.414091 8 7 0 -3.462436 3.760857 0.708586 9 7 0 8.630856 0.988202 -1.660698 10 6 0 -1.555183 -0.221016 -0.146504 11 6 0 -0.890258 -1.574978 0.260693 12 6 0 -1.417052 0.802585 1.005375 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804278 -2.529805 -0.933111 15 6 0 0.472516 -1.397055 0.874960 16 6 0 -3.968320 -0.881656 0.476790 17 6 0 -3.517374 -0.273634 -1.770356 18 6 0 2.644713 -0.978637 1.067318 19 6 0 -5.305811 -1.104437 0.193777 20 6 0 -4.851175 -0.484635 -2.105997 21 6 0 -3.101093 2.664945 1.355260 22 6 0 2.396621 -1.327549 2.372472 23 6 0 -5.725534 -0.896834 -1.112145 24 6 0 3.938127 -0.566814 0.502324 25 6 0 -2.640840 3.753589 -0.366394 26 6 0 5.121918 -0.609013 1.254144 27 6 0 3.997748 -0.117071 -0.824960 28 6 0 6.328523 -0.209964 0.703443 29 6 0 5.199913 0.283665 -1.386342 30 6 0 6.375434 0.240842 -0.624070 31 6 0 7.618764 0.652832 -1.196239 32 1 0 -1.537150 -2.017062 1.025092 33 1 0 -0.355841 1.022713 1.147675 34 1 0 -1.831622 0.413291 1.935267 35 1 0 -0.144042 -2.117016 -1.697063 36 1 0 -1.793260 -2.690972 -1.369757 37 1 0 -0.407320 -3.496452 -0.612082 38 1 0 -1.048424 1.217792 -1.335573 39 1 0 -2.809546 0.040315 -2.529202 40 1 0 -5.992639 -1.428042 0.966598 41 1 0 -5.212717 -0.335082 -3.117052 42 1 0 -3.517950 2.295160 2.281804 43 1 0 3.079460 -1.364550 3.209123 44 1 0 -2.653855 4.514881 -1.134214 45 1 0 5.107768 -0.963857 2.279551 46 1 0 3.082830 -0.086455 -1.406064 47 1 0 7.238781 -0.247476 1.292395 48 1 0 5.236068 0.631728 -2.413281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083347 3.611165 6.201718 2.934840 0.000000 6 N 2.562673 5.330355 8.716563 3.127296 4.790628 7 N 5.942568 4.738759 6.553858 2.779429 1.350959 8 N 7.164029 4.963353 6.386916 4.786865 2.190429 9 N 9.355744 12.836775 15.786628 9.536549 11.044629 10 C 3.867716 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680109 2.961051 6.388486 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113987 6.389279 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027073 4.300934 16 C 5.226467 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251342 9.972929 4.400744 5.641019 19 C 6.530437 2.334833 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669565 21 C 5.965355 3.804923 6.098006 4.204675 1.343158 22 C 1.713465 6.001321 10.145740 5.146331 5.865761 23 C 7.491587 3.591850 1.339521 4.993941 5.002448 24 C 3.981113 7.627494 11.131509 5.191808 6.585963 25 C 7.083210 5.367833 6.620455 4.021355 2.089085 26 C 4.708441 8.717429 12.435528 6.561050 7.718263 27 C 4.974110 8.051822 11.071919 4.902789 6.652194 28 C 6.082935 9.990786 13.539132 7.479837 8.729946 29 C 6.292520 9.413685 12.293021 6.070919 7.799709 30 C 6.769716 10.309806 13.480323 7.274468 8.771653 31 C 8.195134 11.699474 14.739941 8.498163 10.005609 32 H 2.771164 2.347929 6.063743 3.303352 4.110104 33 H 3.289651 3.892082 7.444151 2.590750 2.073110 34 H 3.410941 2.304029 6.353717 3.353834 2.059436 35 H 4.378513 4.967862 6.950236 2.520291 5.186505 36 H 4.785720 3.932295 5.456688 3.092694 5.175442 37 H 3.819361 4.623045 7.071722 3.841415 5.939488 38 H 5.213686 4.605831 6.402766 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320669 3.866054 40 H 6.931584 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467234 42 H 5.869575 3.426820 6.118105 4.878675 2.132741 43 H 2.448619 6.810532 11.104260 6.191323 6.690763 44 H 8.018332 6.370905 7.118907 4.616656 3.130239 45 H 4.440945 8.692571 12.672468 7.060899 7.972101 46 H 4.900066 7.430965 10.148463 3.970020 5.991844 47 H 6.784565 10.849287 14.532727 8.520219 9.639158 48 H 7.115454 9.891037 12.413437 6.222523 8.099996 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943257 2.255402 0.000000 9 N 7.610275 10.646683 12.631264 0.000000 10 C 3.225521 2.977055 4.497122 10.368722 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563403 2.426982 3.608746 10.397253 1.547147 13 C 4.669056 3.428181 4.405817 11.816219 1.535060 14 C 3.024784 5.381841 7.023774 10.095915 2.552081 15 C 1.297555 4.886784 6.489652 8.870036 2.556955 16 C 5.518748 4.310430 4.675743 12.915280 2.578404 17 C 5.498351 3.720734 4.735534 12.214080 2.547520 18 C 1.376899 5.975925 7.738783 6.866181 4.436945 19 C 6.849913 5.235667 5.228207 14.214391 3.868260 20 C 6.833827 4.748453 5.279647 13.569550 3.843523 21 C 6.037217 2.198828 1.322792 12.228905 3.601931 22 C 2.314201 6.469314 7.936557 7.777844 4.815227 23 C 7.395296 5.394492 5.489149 14.490004 4.333708 24 C 2.452437 6.680765 8.575524 5.396151 5.542293 25 C 6.382909 1.324001 1.353016 11.677916 4.126075 26 C 3.742253 7.863651 9.648032 4.833224 6.833449 27 C 2.826974 6.471650 8.546603 4.835885 5.595190 28 C 4.876280 8.714804 10.565525 3.510769 7.929398 29 C 4.212093 7.477499 9.566393 3.513263 6.886452 30 C 5.070274 8.547307 10.533288 2.592311 7.958396 31 C 6.465507 9.675153 11.665383 1.162981 9.275067 32 H 3.328931 4.971146 6.098463 10.937707 2.144468 33 H 2.938065 2.728760 4.164272 9.415354 2.158745 34 H 4.041629 3.302527 3.920523 11.078128 2.193748 35 H 2.791938 5.283263 7.165771 9.308197 2.826724 36 H 4.061823 5.508578 6.980813 11.058172 2.766534 37 H 3.260285 6.386794 7.984136 10.143981 3.501833 38 H 3.774992 1.925952 4.058721 9.687460 1.934130 39 H 5.269812 3.571323 4.975135 11.512410 2.705360 40 H 7.581442 6.068694 5.778683 15.052824 4.731482 41 H 7.577023 5.328199 5.871602 13.982724 4.713250 42 H 6.389106 3.228093 2.150899 12.839196 4.010022 43 H 3.357817 7.328760 8.678644 7.750393 5.835050 44 H 7.087633 2.103157 2.149015 11.834668 4.960986 45 H 4.105940 8.283270 9.911571 5.634558 7.129689 46 H 2.443907 5.723339 7.881247 5.656883 4.807885 47 H 5.843633 9.667231 11.442185 3.490778 8.910944 48 H 4.841599 7.608358 9.757124 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836063 4.488340 17 C 3.566566 3.643389 1.396974 3.626593 4.917214 18 C 3.674546 4.435598 5.908066 4.278244 2.220476 19 C 4.441057 4.406571 2.451568 4.854416 5.825693 20 C 4.741195 4.809445 2.442182 4.683562 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431502 22 C 3.914640 4.577175 6.193038 4.755844 2.439171 23 C 5.071928 5.092635 2.798781 5.188199 6.527988 24 C 4.938430 5.550339 7.042415 5.329560 3.583102 25 C 5.643705 3.476756 4.235516 6.570782 6.145168 26 C 6.169789 6.694223 8.339660 6.602524 4.730933 27 C 5.215049 5.789296 7.050696 5.375168 4.117687 28 C 7.360034 7.817311 9.441144 7.677032 5.977577 29 C 6.577041 7.055056 8.319618 6.646152 5.503325 30 C 7.541239 7.980820 9.438549 7.701964 6.306682 31 C 8.915675 9.301372 10.737037 9.008110 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141395 2.572125 34 H 2.764701 1.090007 2.830960 4.236135 3.116192 35 H 2.164129 4.177056 3.549551 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777045 3.746617 39 H 3.751847 3.874704 2.129061 3.629618 4.942295 40 H 5.153074 5.090500 3.427544 5.633992 6.465878 41 H 5.624070 5.718021 3.427586 5.387091 7.027505 42 H 5.095843 2.875904 3.927144 6.401561 5.615646 43 H 4.949361 5.456335 7.194786 5.796494 3.499361 44 H 6.491720 4.459671 5.035295 7.286219 6.982977 45 H 6.358111 6.878744 8.610590 6.908377 4.862726 46 H 4.558422 5.182120 6.200689 4.615544 3.706006 47 H 8.301081 8.724016 10.427184 8.651745 6.875909 48 H 7.039287 7.482006 8.566467 6.976530 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755286 4.310222 6.809764 4.518636 4.996293 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168529 25 C 4.894758 4.354072 7.237857 5.569226 5.086683 26 C 9.127488 9.159554 2.511587 10.493205 10.524665 27 C 8.107859 7.575971 2.480669 9.411106 8.948720 28 C 10.321217 10.152114 3.780704 11.679793 11.530570 29 C 9.427923 8.743520 3.760706 10.714189 10.106065 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738680 3.843873 4.309070 3.965699 4.809865 33 H 4.138443 4.493407 3.607656 5.471461 5.750348 34 H 2.893012 4.128592 4.767428 4.172083 5.124039 35 H 4.569119 3.844840 4.088381 5.589673 4.998899 36 H 3.378497 2.996093 5.344813 4.159296 3.841980 37 H 4.550113 4.626078 4.298218 5.510568 5.572313 38 H 4.027174 2.917036 4.923154 5.084979 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797781 7.083159 4.371906 5.362606 43 H 7.574300 8.336877 2.219292 8.914748 9.587476 44 H 5.783231 4.907160 7.943571 6.353989 5.546868 45 H 9.253760 9.553598 2.745245 10.621339 10.892347 46 H 7.341402 6.612899 2.665625 8.600295 7.974765 47 H 11.254621 11.183738 4.657330 12.621732 12.560746 48 H 9.765429 8.823592 4.628496 10.997374 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792458 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630090 7.918546 0.000000 26 C 8.851380 3.032193 11.106276 1.402987 9.050904 27 C 7.930102 3.775239 9.758725 1.402678 7.698256 28 C 9.879657 4.415259 12.209359 2.425239 9.864268 29 C 9.060551 4.958139 10.992459 2.425382 8.634702 30 C 9.979909 5.222074 12.164125 2.803843 9.679824 31 C 11.201522 6.627849 13.434241 4.233172 10.750015 32 H 4.947335 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820983 6.133926 4.623985 3.869278 34 H 2.649135 4.593442 5.115242 6.025274 4.136432 35 H 6.397498 4.862030 5.743172 4.889226 6.516800 36 H 6.149959 5.780856 4.329905 6.392616 6.577043 37 H 7.006402 4.633982 5.940663 5.357946 7.590262 38 H 3.680800 5.665394 5.137794 5.606102 3.147279 39 H 4.697098 7.280222 3.374801 7.422254 4.300535 40 H 5.026395 8.506836 2.162106 9.978846 6.313535 41 H 5.784522 9.435142 2.144341 9.843350 5.558588 42 H 1.081201 6.936454 5.155690 8.182331 3.147903 43 H 7.607422 1.080565 9.819370 2.949652 8.467674 44 H 3.133650 8.481636 6.222729 8.482696 1.081334 45 H 9.022634 2.737010 11.352028 2.164310 9.449670 46 H 7.309994 4.035905 8.850445 2.145745 6.970455 47 H 10.742399 5.077365 13.201399 3.408886 10.787354 48 H 9.372520 5.899547 11.143885 3.409092 8.716733 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716617 4.913668 6.811575 6.150922 7.004317 34 H 7.061214 6.471605 8.276098 7.777684 8.598587 35 H 6.222059 4.681321 7.161939 5.866658 7.015295 36 H 7.683690 6.360624 8.741677 7.599553 8.710863 37 H 6.510958 5.556092 7.609415 6.806602 7.744240 38 H 6.936639 5.244657 7.785590 6.317981 7.521590 39 H 8.811552 7.019149 9.696233 8.094244 9.382621 40 H 11.148401 10.234068 12.384022 11.564579 12.581121 41 H 11.224396 9.493886 12.157798 10.573603 11.867261 42 H 9.172656 8.482721 10.282018 9.669671 10.513960 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613594 8.111377 10.314275 8.924597 10.002786 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320161 3.263548 0.000000 34 H 9.958589 2.611847 1.780344 0.000000 35 H 8.257363 3.059553 4.242085 4.737530 0.000000 36 H 9.989862 2.501009 4.711167 4.534435 1.776647 37 H 9.054050 2.479002 4.849974 4.878905 1.774639 38 H 8.686699 4.034336 2.585391 3.458180 3.474122 39 H 10.530984 4.299395 4.528266 4.585513 3.528660 40 H 13.938371 4.494635 6.149185 4.652192 6.463424 41 H 13.012010 5.787591 6.604600 6.125177 5.557259 42 H 11.782208 4.908987 3.592256 2.550534 6.832418 43 H 6.639452 5.148674 4.663677 5.376071 5.918431 44 H 10.974789 6.969642 4.762681 5.188528 7.113229 45 H 4.582564 6.843818 5.922722 7.083092 6.687656 46 H 4.600573 5.566145 4.424510 5.963729 3.823684 47 H 2.673619 8.956554 7.701468 9.117132 8.181571 48 H 2.675608 8.044562 6.640988 8.301194 6.083925 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136412 4.685591 2.431616 0.000000 40 H 4.968735 6.161683 6.061822 4.950633 0.000000 41 H 4.505102 6.273833 4.788155 2.502344 4.298725 42 H 6.416383 7.182853 4.510510 5.360219 4.660052 43 H 6.816812 5.595020 6.660493 8.341607 9.345369 44 H 7.260884 8.336727 3.672704 4.689560 7.132968 45 H 7.995284 6.722483 7.465079 9.317528 11.187419 46 H 5.528208 4.943646 4.332815 5.999800 9.475943 47 H 9.728077 8.523247 8.816517 10.754362 13.287977 48 H 7.844790 7.220389 6.403105 8.068154 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601264 0.000000 44 H 5.831086 4.164493 9.289951 0.000000 45 H 11.663237 9.220857 2.266869 10.095205 0.000000 46 H 8.473806 7.927342 4.788891 7.359059 4.295808 47 H 13.209493 11.097351 4.713985 11.244231 2.455381 48 H 10.516992 10.071924 6.344092 8.886269 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704569905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3404. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2626 2192. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3404. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000036 -0.000000899 -0.000000876 2 9 0.000000106 -0.000001120 -0.000000295 3 9 -0.000000154 0.000000388 -0.000000049 4 8 -0.000000058 0.000000633 0.000000256 5 7 -0.000000151 -0.000000553 0.000001490 6 7 -0.000000139 0.000000241 -0.000000537 7 7 -0.000000049 0.000000209 0.000001984 8 7 0.000000050 -0.000000315 0.000002553 9 7 -0.000000251 0.000001267 -0.000000000 10 6 -0.000000095 -0.000000064 0.000000153 11 6 0.000000064 -0.000000182 -0.000000651 12 6 0.000000068 -0.000000609 0.000000640 13 6 -0.000000128 0.000000126 -0.000000321 14 6 0.000000084 0.000000391 -0.000001348 15 6 0.000000433 -0.000000877 -0.000000818 16 6 0.000000161 -0.000000392 -0.000000116 17 6 -0.000000016 0.000000744 0.000000374 18 6 -0.000000189 -0.000000384 -0.000000868 19 6 0.000000147 -0.000000396 0.000000040 20 6 -0.000000060 0.000000917 0.000000133 21 6 0.000000100 -0.000001248 0.000001480 22 6 0.000000328 -0.000001540 -0.000000731 23 6 0.000000006 0.000000384 -0.000000225 24 6 0.000000114 -0.000000023 -0.000000484 25 6 -0.000000577 0.000000099 0.000001811 26 6 0.000000331 -0.000000431 -0.000000557 27 6 -0.000000035 0.000000704 -0.000000561 28 6 0.000000046 -0.000000046 -0.000000556 29 6 0.000000030 0.000000940 -0.000000108 30 6 -0.000000046 0.000000672 -0.000000359 31 6 -0.000000220 0.000000917 -0.000000084 32 1 0.000000234 -0.000000565 -0.000000935 33 1 0.000000024 -0.000000675 0.000000636 34 1 0.000000167 -0.000001119 0.000000324 35 1 -0.000000046 0.000000866 -0.000001059 36 1 0.000000073 0.000000644 -0.000001244 37 1 0.000000096 0.000000314 -0.000001786 38 1 -0.000000192 0.000000587 0.000000773 39 1 -0.000000226 0.000001195 0.000000302 40 1 0.000000076 -0.000000825 -0.000000269 41 1 -0.000000232 0.000001406 0.000000235 42 1 0.000000103 -0.000001314 0.000001406 43 1 0.000000359 -0.000001621 -0.000000833 44 1 -0.000000286 0.000000535 0.000002620 45 1 0.000000178 -0.000000975 -0.000000794 46 1 -0.000000091 0.000000854 -0.000000196 47 1 0.000000063 -0.000000348 -0.000000579 48 1 -0.000000234 0.000001487 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000082 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.50D-11 DEPred=-1.57D-11 R=-9.55D-01 Trust test=-9.55D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.05885860D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.079034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730741 2.573131 2 9 0 -3.567920 -1.090240 1.752925 3 9 0 -7.014346 -1.105418 -1.411768 4 8 0 -0.869917 0.259127 -1.274022 5 7 0 -2.106310 2.040713 0.703497 6 7 0 1.543502 -1.027867 0.242230 7 7 0 -1.797466 2.734077 -0.414068 8 7 0 -3.462440 3.760849 0.708623 9 7 0 8.630862 0.988181 -1.660705 10 6 0 -1.555183 -0.221015 -0.146503 11 6 0 -0.890257 -1.574979 0.260684 12 6 0 -1.417051 0.802578 1.005383 13 6 0 -3.035683 -0.462138 -0.472679 14 6 0 -0.804275 -2.529799 -0.933126 15 6 0 0.472516 -1.397058 0.874952 16 6 0 -3.968322 -0.881655 0.476785 17 6 0 -3.517372 -0.273622 -1.770358 18 6 0 2.644711 -0.978635 1.067314 19 6 0 -5.305813 -1.104433 0.193769 20 6 0 -4.851173 -0.484620 -2.106002 21 6 0 -3.101093 2.664932 1.355287 22 6 0 2.396620 -1.327556 2.372465 23 6 0 -5.725534 -0.896822 -1.112154 24 6 0 3.938127 -0.566812 0.502321 25 6 0 -2.640852 3.753589 -0.366363 26 6 0 5.121905 -0.608939 1.254166 27 6 0 3.997763 -0.117143 -0.824987 28 6 0 6.328511 -0.209895 0.703464 29 6 0 5.199930 0.283586 -1.386371 30 6 0 6.375437 0.240832 -0.624074 31 6 0 7.618769 0.652816 -1.196244 32 1 0 -1.537148 -2.017068 1.025081 33 1 0 -0.355840 1.022705 1.147681 34 1 0 -1.831617 0.413276 1.935272 35 1 0 -0.144038 -2.117006 -1.697074 36 1 0 -1.793257 -2.690962 -1.369774 37 1 0 -0.407319 -3.496449 -0.612102 38 1 0 -1.048429 1.217800 -1.335565 39 1 0 -2.809542 0.040329 -2.529202 40 1 0 -5.992642 -1.428041 0.966586 41 1 0 -5.212714 -0.335061 -3.117057 42 1 0 -3.517945 2.295140 2.281830 43 1 0 3.079459 -1.364568 3.209115 44 1 0 -2.653872 4.514887 -1.134177 45 1 0 5.107744 -0.963717 2.279596 46 1 0 3.082855 -0.086580 -1.406110 47 1 0 7.238759 -0.247351 1.292436 48 1 0 5.236096 0.631590 -2.413329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083330 3.611159 6.201717 2.934842 0.000000 6 N 2.562674 5.330359 8.716564 3.127293 4.790624 7 N 5.942555 4.738752 6.553851 2.779433 1.350959 8 N 7.164010 4.963342 6.386912 4.786869 2.190430 9 N 9.355745 12.836783 15.786629 9.536553 11.044643 10 C 3.867708 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103487 6.365692 2.391585 3.840324 12 C 3.680094 2.961050 6.388488 2.406321 1.448858 13 C 5.016750 2.372994 4.138291 2.419280 2.917428 14 C 3.915052 4.113993 6.389283 2.810449 5.026272 15 C 1.751724 4.146094 7.833725 3.027071 4.300931 16 C 5.226465 1.353649 3.590956 3.737221 3.472566 17 C 6.256458 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251344 9.972929 4.400741 5.641013 19 C 6.530436 2.334832 2.344533 4.867327 4.515371 20 C 7.399077 4.111548 2.355137 4.134700 4.669567 21 C 5.965335 3.804913 6.098006 4.204677 1.343158 22 C 1.713465 6.001324 10.145740 5.146328 5.865754 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627498 11.131509 5.191807 6.585961 25 C 7.083196 5.367822 6.620443 4.021358 2.089086 26 C 4.708441 8.717423 12.435525 6.561036 7.718224 27 C 4.974112 8.051838 11.071925 4.902807 6.652241 28 C 6.082935 9.990782 13.539129 7.479826 8.729917 29 C 6.292522 9.413701 12.293027 6.070936 7.799755 30 C 6.769717 10.309812 13.480324 7.274470 8.771662 31 C 8.195135 11.699481 14.739942 8.498166 10.005621 32 H 2.771163 2.347935 6.063747 3.303351 4.110102 33 H 3.289636 3.892084 7.444152 2.590747 2.073110 34 H 3.410922 2.304031 6.353722 3.353833 2.059436 35 H 4.378516 4.967868 6.950240 2.520294 5.186509 36 H 4.785724 3.932301 5.456691 3.092693 5.175442 37 H 3.819370 4.623049 7.071725 3.841416 5.939488 38 H 5.213679 4.605828 6.402758 0.977092 2.440096 39 H 6.464819 4.493321 4.499085 2.320667 3.866058 40 H 6.931586 2.571326 2.608550 5.840306 5.215846 41 H 8.354726 5.195418 2.597564 4.754968 5.467236 42 H 5.869552 3.426812 6.118111 4.878677 2.132741 43 H 2.448618 6.810535 11.104261 6.191322 6.690759 44 H 8.018320 6.370894 7.118892 4.616659 3.130240 45 H 4.440945 8.692556 12.672463 7.060876 7.972030 46 H 4.900069 7.430992 10.148474 3.970058 5.991932 47 H 6.784564 10.849277 14.532721 8.520202 9.639108 48 H 7.115456 9.891060 12.413446 6.222551 8.100072 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646703 12.631285 0.000000 10 C 3.225519 2.977056 4.497122 10.368726 0.000000 11 C 2.494565 4.454916 5.940356 10.045558 1.562417 12 C 3.563398 2.426983 3.608746 10.397261 1.547147 13 C 4.669055 3.428179 4.405816 11.816222 1.535060 14 C 3.024784 5.381844 7.023776 10.095909 2.552082 15 C 1.297555 4.886785 6.489650 8.870035 2.556954 16 C 5.518749 4.310423 4.675736 12.915285 2.578405 17 C 5.498349 3.720733 4.735538 12.214080 2.547520 18 C 1.376898 5.975924 7.738777 6.866182 4.436942 19 C 6.849914 5.235659 5.228199 14.214394 3.868260 20 C 6.833826 4.748449 5.279649 13.569550 3.843523 21 C 6.037212 2.198827 1.322792 12.228920 3.601930 22 C 2.314201 6.469311 7.936550 7.777845 4.815224 23 C 7.395296 5.394485 5.489146 14.490005 4.333707 24 C 2.452438 6.680769 8.575524 5.396151 5.542293 25 C 6.382909 1.324002 1.353016 11.677943 4.126075 26 C 3.742256 7.863616 9.647986 4.833223 6.833437 27 C 2.826971 6.471706 8.546660 4.835884 5.595207 28 C 4.876282 8.714778 10.565489 3.510769 7.929389 29 C 4.212091 7.477555 9.566452 3.513262 6.886468 30 C 5.070274 8.547322 10.533301 2.592311 7.958399 31 C 6.465506 9.675171 11.665401 1.162981 9.275071 32 H 3.328931 4.971146 6.098460 10.937705 2.144467 33 H 2.938059 2.728762 4.164273 9.415362 2.158745 34 H 4.041623 3.302527 3.920523 11.078133 2.193748 35 H 2.791937 5.283269 7.165776 9.308189 2.826726 36 H 4.061823 5.508579 6.980815 11.058164 2.766534 37 H 3.260288 6.386797 7.984137 10.143973 3.501834 38 H 3.774992 1.925956 4.058725 9.687472 1.934129 39 H 5.269808 3.571325 4.975143 11.512409 2.705359 40 H 7.581445 6.068685 5.778672 15.052829 4.731482 41 H 7.577020 5.328196 5.871606 13.982722 4.713250 42 H 6.389100 3.228093 2.150898 12.839207 4.010022 43 H 3.357817 7.328761 8.678641 7.750397 5.835049 44 H 7.087634 2.103157 2.149015 11.834699 4.960986 45 H 4.105947 8.283202 9.911485 5.634557 7.129668 46 H 2.443901 5.723441 7.881350 5.656882 4.807918 47 H 5.843636 9.667183 11.442122 3.490778 8.910929 48 H 4.841595 7.608448 9.757222 3.495431 7.210195 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162574 3.102425 1.395453 3.836068 4.488343 17 C 3.566566 3.643390 1.396973 3.626594 4.917213 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441060 4.406572 2.451568 4.854421 5.825695 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905384 2.535112 3.622749 6.123515 5.431498 22 C 3.914639 4.577169 6.193037 4.755844 2.439170 23 C 5.071930 5.092636 2.798781 5.188203 6.527990 24 C 4.938430 5.550336 7.042415 5.329560 3.583102 25 C 5.643705 3.476757 4.235511 6.570784 6.145168 26 C 6.169792 6.694193 8.339651 6.602542 4.730935 27 C 5.215046 5.789330 7.050709 5.375144 4.117686 28 C 7.360036 7.817288 9.441137 7.677046 5.977578 29 C 6.577038 7.055088 8.319631 6.646130 5.503325 30 C 7.541239 7.980824 9.438552 7.701959 6.306682 31 C 8.915674 9.301378 10.737039 9.008104 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572121 34 H 2.764699 1.090007 2.830963 4.236134 3.116187 35 H 2.164129 4.177057 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093032 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405894 2.741522 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942292 40 H 5.153079 5.090501 3.427545 5.633998 6.465882 41 H 5.624070 5.718023 3.427586 5.387092 7.027504 42 H 5.095841 2.875903 3.927147 6.401562 5.615641 43 H 4.949360 5.456332 7.194786 5.796492 3.499361 44 H 6.491720 4.459672 5.035289 7.286222 6.982979 45 H 6.358118 6.878689 8.610575 6.908413 4.862730 46 H 4.558416 5.182186 6.200713 4.615497 3.706003 47 H 8.301085 8.723978 10.427172 8.651768 6.875911 48 H 7.039283 7.482058 8.566486 6.976494 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820608 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755280 4.310226 6.809757 4.518631 4.996296 22 C 6.656194 7.297196 1.373578 8.007744 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912757 7.799712 1.470285 9.264700 9.168528 25 C 4.894748 4.354069 7.237856 5.569213 5.086676 26 C 9.127481 9.159546 2.511588 10.493200 10.524659 27 C 8.107872 7.575979 2.480669 9.411117 8.948726 28 C 10.321212 10.152107 3.780705 11.679789 11.530564 29 C 9.427936 8.743527 3.760706 10.714199 10.106071 30 C 10.462562 9.972276 4.273898 11.786865 11.347209 31 C 11.807383 11.189349 5.703208 13.117350 12.554715 32 H 2.738685 3.843874 4.309069 3.965704 4.809868 33 H 4.138444 4.493407 3.607649 5.471462 5.750348 34 H 2.893015 4.128595 4.767419 4.172087 5.124044 35 H 4.569125 3.844843 4.088380 5.589679 4.998902 36 H 3.378503 2.996093 5.344813 4.159302 3.841982 37 H 4.550116 4.626078 4.298222 5.510572 5.572314 38 H 4.027170 2.917030 4.923153 5.084972 4.237058 39 H 3.350937 1.084173 6.612269 3.867352 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842262 2.166000 8.925372 3.400319 1.084118 42 H 3.681448 4.797788 7.083148 4.371907 5.362614 43 H 7.574302 8.336875 2.219293 8.914750 9.587476 44 H 5.783220 4.907156 7.943571 6.353974 5.546859 45 H 9.253747 9.553585 2.745247 10.621329 10.892338 46 H 7.341425 6.612915 2.665625 8.600313 7.974777 47 H 11.254611 11.183726 4.657330 12.621724 12.560737 48 H 9.765448 8.823605 4.628496 10.997389 10.153490 21 22 23 24 25 21 C 0.000000 22 C 6.870187 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792455 2.540160 9.803152 0.000000 25 C 2.088318 7.661288 5.630079 7.918551 0.000000 26 C 8.851336 3.032190 11.106271 1.402988 9.050865 27 C 7.930151 3.775243 9.758732 1.402679 7.698318 28 C 9.879623 4.415258 12.209355 2.425239 9.864239 29 C 9.060600 4.958142 10.992466 2.425383 8.634767 30 C 9.979918 5.222076 12.164126 2.803843 9.679842 31 C 11.201535 6.627850 13.434242 4.233171 10.750039 32 H 4.947331 4.214903 4.833766 5.688160 6.037777 33 H 3.205687 3.820976 6.133926 4.623982 3.869281 34 H 2.649134 4.593433 5.115247 6.025269 4.136433 35 H 6.397501 4.862029 5.743176 4.889225 6.516806 36 H 6.149959 5.780857 4.329908 6.392615 6.577043 37 H 7.006401 4.633984 5.940666 5.357949 7.590263 38 H 3.680802 5.665394 5.137786 5.606105 3.147283 39 H 4.697104 7.280218 3.374801 7.422250 4.300538 40 H 5.026388 8.506839 2.162106 9.978850 6.313520 41 H 5.784527 9.435140 2.144341 9.843348 5.558583 42 H 1.081200 6.936442 5.155696 8.182325 3.147902 43 H 7.607416 1.080565 9.819371 2.949654 8.467676 44 H 3.133651 8.481636 6.222715 8.482702 1.081334 45 H 9.022553 2.737005 11.352020 2.164311 9.449593 46 H 7.310085 4.035910 8.850458 2.145745 6.970566 47 H 10.742341 5.077363 13.201391 3.408886 10.787300 48 H 9.372602 5.899551 11.143896 3.409092 8.716838 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810161 6.137402 8.076999 7.516404 8.392069 33 H 5.716580 4.913708 6.811548 6.150959 7.004322 34 H 7.061182 6.471634 8.276073 7.777711 8.598589 35 H 6.222077 4.681292 7.161951 5.866632 7.015289 36 H 7.683707 6.360601 8.741689 7.599531 8.710858 37 H 6.510990 5.556058 7.609439 6.806570 7.744236 38 H 6.936620 5.244694 7.785577 6.318016 7.521600 39 H 8.811542 7.019155 9.696224 8.094250 9.382620 40 H 11.148398 10.234079 12.384020 11.564590 12.581126 41 H 11.224390 9.493890 12.157793 10.573606 11.867259 42 H 9.172610 8.482764 10.281982 9.669715 10.513965 43 H 2.926497 4.321265 4.262381 5.322715 5.304161 44 H 9.613557 8.111444 10.314247 8.924668 10.002807 45 H 1.085160 3.403995 2.131363 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320168 3.263547 0.000000 34 H 9.958593 2.611844 1.780343 0.000000 35 H 8.257355 3.059554 4.242084 4.737530 0.000000 36 H 9.989855 2.501011 4.711165 4.534435 1.776647 37 H 9.054044 2.479001 4.849973 4.878902 1.774639 38 H 8.686711 4.034335 2.585392 3.458181 3.474125 39 H 10.530983 4.299394 4.528265 4.585516 3.528661 40 H 13.938376 4.494641 6.149187 4.652197 6.463430 41 H 13.012009 5.787593 6.604600 6.125182 5.557261 42 H 11.782217 4.908983 3.592255 2.550533 6.832420 43 H 6.639455 5.148672 4.663674 5.376065 5.918428 44 H 10.974816 6.969641 4.762684 5.188529 7.113236 45 H 4.582563 6.843826 5.922656 7.083036 6.687690 46 H 4.600573 5.566138 4.424588 5.963784 3.823627 47 H 2.673619 8.956557 7.701423 9.117093 8.181593 48 H 2.675608 8.044556 6.641047 8.301239 6.083884 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136409 4.685589 2.431610 0.000000 40 H 4.968741 6.161688 6.061817 4.950633 0.000000 41 H 4.505103 6.273833 4.788148 2.502344 4.298725 42 H 6.416384 7.182850 4.510512 5.360227 4.660051 43 H 6.816811 5.595019 6.660495 8.341604 9.345373 44 H 7.260883 8.336729 3.672708 4.689562 7.132951 45 H 7.995317 6.722542 7.465043 9.317514 11.187411 46 H 5.528164 4.943579 4.332885 5.999815 9.475962 47 H 9.728099 8.523286 8.816492 10.754349 13.287971 48 H 7.844754 7.220337 6.403161 8.068167 11.905901 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480480 7.601254 0.000000 44 H 5.831079 4.164493 9.289954 0.000000 45 H 11.663229 9.220774 2.266854 10.095128 0.000000 46 H 8.473815 7.927424 4.788900 7.359176 4.295808 47 H 13.209484 11.097290 4.713980 11.244176 2.455379 48 H 10.516999 10.071999 6.344100 8.886383 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705947655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3092 378. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000552 -0.000002004 -0.000001018 2 9 0.000000253 -0.000001095 -0.000000288 3 9 0.000000050 0.000000450 -0.000000043 4 8 -0.000000184 0.000000676 0.000000245 5 7 0.000000074 -0.000000264 0.000000908 6 7 0.000000274 -0.000000528 -0.000000682 7 7 -0.000000388 -0.000000065 0.000001271 8 7 -0.000000518 -0.000000786 0.000001994 9 7 -0.000000042 0.000001303 -0.000000083 10 6 0.000000091 0.000000092 -0.000000107 11 6 0.000000122 -0.000000197 -0.000000806 12 6 -0.000000045 -0.000000556 0.000000500 13 6 0.000000096 0.000000067 0.000000434 14 6 0.000000003 0.000000530 -0.000001109 15 6 -0.000000247 0.000000170 -0.000000634 16 6 0.000000004 -0.000000511 -0.000000172 17 6 -0.000000208 0.000000804 -0.000000085 18 6 0.000000494 -0.000000563 -0.000000423 19 6 -0.000000035 -0.000000320 -0.000000389 20 6 -0.000000204 0.000000858 0.000000112 21 6 -0.000000068 -0.000000552 0.000002012 22 6 0.000000101 -0.000000623 -0.000000899 23 6 -0.000000088 0.000000235 0.000000225 24 6 -0.000000003 -0.000000189 -0.000000592 25 6 0.000000462 -0.000000004 0.000002739 26 6 -0.000000089 -0.000000436 -0.000000717 27 6 -0.000000063 0.000000529 -0.000000021 28 6 0.000000085 -0.000000091 -0.000000595 29 6 -0.000000158 0.000001020 -0.000000164 30 6 0.000000003 0.000000584 -0.000000207 31 6 -0.000000215 0.000001001 -0.000000109 32 1 0.000000072 -0.000000715 -0.000000905 33 1 0.000000023 -0.000000599 0.000000599 34 1 0.000000054 -0.000001140 0.000000492 35 1 -0.000000002 0.000000919 -0.000001074 36 1 -0.000000031 0.000000631 -0.000001277 37 1 0.000000142 0.000000283 -0.000001788 38 1 -0.000000093 0.000000705 0.000000783 39 1 -0.000000146 0.000001224 0.000000227 40 1 0.000000197 -0.000000778 -0.000000318 41 1 -0.000000186 0.000001416 0.000000247 42 1 -0.000000039 -0.000001466 0.000001678 43 1 0.000000203 -0.000001512 -0.000000968 44 1 -0.000000326 0.000000406 0.000002684 45 1 0.000000220 -0.000001001 -0.000000862 46 1 -0.000000124 0.000000917 -0.000000230 47 1 0.000000109 -0.000000378 -0.000000614 48 1 -0.000000185 0.000001554 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002739 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000106 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 3.09D-11 DEPred=-3.08D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.96250674D-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: 0.45779 0.54221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 -0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 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3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 -0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01369 0.00000 0.00001 0.00000 0.00001 0.01370 D103 0.00482 -0.00000 0.00000 -0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 -0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 -0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D111 3.13120 0.00000 -0.00000 0.00000 -0.00000 3.13120 D112 -0.00658 -0.00000 -0.00000 0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 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 0.000021 0.000004 NO Predicted change in Energy=-3.517960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730744 2.573135 2 9 0 -3.567917 -1.090238 1.752928 3 9 0 -7.014346 -1.105426 -1.411762 4 8 0 -0.869917 0.259122 -1.274023 5 7 0 -2.106310 2.040716 0.703486 6 7 0 1.543502 -1.027870 0.242233 7 7 0 -1.797462 2.734075 -0.414081 8 7 0 -3.462438 3.760853 0.708602 9 7 0 8.630859 0.988192 -1.660701 10 6 0 -1.555183 -0.221015 -0.146503 11 6 0 -0.890258 -1.574978 0.260689 12 6 0 -1.417052 0.802582 1.005379 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804277 -2.529802 -0.933118 15 6 0 0.472516 -1.397057 0.874956 16 6 0 -3.968320 -0.881656 0.476788 17 6 0 -3.517373 -0.273628 -1.770357 18 6 0 2.644712 -0.978637 1.067316 19 6 0 -5.305811 -1.104436 0.193773 20 6 0 -4.851174 -0.484628 -2.105999 21 6 0 -3.101094 2.664939 1.355272 22 6 0 2.396621 -1.327552 2.372469 23 6 0 -5.725534 -0.896829 -1.112149 24 6 0 3.938128 -0.566814 0.502323 25 6 0 -2.640846 3.753589 -0.366379 26 6 0 5.121912 -0.608979 1.254154 27 6 0 3.997755 -0.117105 -0.824973 28 6 0 6.328518 -0.209932 0.703453 29 6 0 5.199921 0.283628 -1.386355 30 6 0 6.375435 0.240837 -0.624072 31 6 0 7.618766 0.652824 -1.196241 32 1 0 -1.537149 -2.017064 1.025087 33 1 0 -0.355841 1.022710 1.147678 34 1 0 -1.831620 0.413284 1.935269 35 1 0 -0.144040 -2.117011 -1.697068 36 1 0 -1.793259 -2.690967 -1.369765 37 1 0 -0.407320 -3.496450 -0.612091 38 1 0 -1.048426 1.217796 -1.335569 39 1 0 -2.809544 0.040322 -2.529202 40 1 0 -5.992640 -1.428043 0.966592 41 1 0 -5.212716 -0.335072 -3.117054 42 1 0 -3.517949 2.295151 2.281816 43 1 0 3.079459 -1.364558 3.209119 44 1 0 -2.653863 4.514884 -1.134197 45 1 0 5.107757 -0.963791 2.279572 46 1 0 3.082842 -0.086514 -1.406085 47 1 0 7.238771 -0.247417 1.292414 48 1 0 5.236081 0.631663 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083341 3.611162 6.201718 2.934840 0.000000 6 N 2.562673 5.330357 8.716564 3.127295 4.790627 7 N 5.942563 4.738756 6.553855 2.779431 1.350959 8 N 7.164022 4.963348 6.386914 4.786867 2.190430 9 N 9.355744 12.836778 15.786628 9.536551 11.044636 10 C 3.867713 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680103 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915050 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300933 16 C 5.226466 1.353649 3.590956 3.737220 3.472568 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515373 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965347 3.804919 6.098006 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146330 5.865758 23 C 7.491586 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627496 11.131509 5.191808 6.585963 25 C 7.083205 5.367829 6.620450 4.021356 2.089085 26 C 4.708441 8.717426 12.435527 6.561044 7.718245 27 C 4.974110 8.051829 11.071922 4.902797 6.652217 28 C 6.082935 9.990784 13.539130 7.479832 8.729933 29 C 6.292521 9.413692 12.293024 6.070927 7.799731 30 C 6.769716 10.309808 13.480323 7.274469 8.771658 31 C 8.195134 11.699477 14.739941 8.498164 10.005615 32 H 2.771163 2.347931 6.063744 3.303351 4.110104 33 H 3.289645 3.892083 7.444151 2.590749 2.073110 34 H 3.410933 2.304030 6.353719 3.353833 2.059436 35 H 4.378514 4.967864 6.950237 2.520292 5.186507 36 H 4.785722 3.932297 5.456689 3.092694 5.175442 37 H 3.819364 4.623046 7.071723 3.841416 5.939488 38 H 5.213683 4.605830 6.402763 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754969 5.467234 42 H 5.869566 3.426817 6.118107 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191323 6.690762 44 H 8.018328 6.370901 7.118901 4.616657 3.130240 45 H 4.440945 8.692564 12.672466 7.060888 7.972069 46 H 4.900067 7.430977 10.148468 3.970038 5.991886 47 H 6.784564 10.849282 14.532724 8.520211 9.639135 48 H 7.115455 9.891047 12.413441 6.222536 8.100032 6 7 8 9 10 6 N 0.000000 7 N 5.073956 0.000000 8 N 6.943257 2.255401 0.000000 9 N 7.610275 10.646692 12.631274 0.000000 10 C 3.225520 2.977055 4.497122 10.368724 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397257 1.547147 13 C 4.669056 3.428180 4.405816 11.816220 1.535060 14 C 3.024784 5.381842 7.023775 10.095912 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518749 4.310427 4.675740 12.915282 2.578404 17 C 5.498350 3.720733 4.735536 12.214080 2.547520 18 C 1.376899 5.975925 7.738781 6.866181 4.436944 19 C 6.849913 5.235663 5.228204 14.214392 3.868260 20 C 6.833827 4.748451 5.279647 13.569550 3.843523 21 C 6.037216 2.198828 1.322792 12.228912 3.601931 22 C 2.314201 6.469313 7.936554 7.777844 4.815226 23 C 7.395296 5.394488 5.489147 14.490004 4.333707 24 C 2.452437 6.680767 8.575525 5.396151 5.542293 25 C 6.382909 1.324002 1.353016 11.677928 4.126075 26 C 3.742255 7.863635 9.648011 4.833223 6.833444 27 C 2.826973 6.471677 8.546631 4.835884 5.595198 28 C 4.876281 8.714793 10.565509 3.510769 7.929394 29 C 4.212093 7.477525 9.566421 3.513262 6.886460 30 C 5.070274 8.547315 10.533294 2.592311 7.958397 31 C 6.465507 9.675161 11.665392 1.162981 9.275069 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938063 2.728761 4.164272 9.415358 2.158745 34 H 4.041627 3.302527 3.920523 11.078131 2.193748 35 H 2.791938 5.283266 7.165773 9.308193 2.826725 36 H 4.061823 5.508578 6.980813 11.058168 2.766534 37 H 3.260286 6.386795 7.984136 10.143977 3.501833 38 H 3.774992 1.925954 4.058723 9.687465 1.934130 39 H 5.269810 3.571323 4.975138 11.512410 2.705360 40 H 7.581443 6.068690 5.778678 15.052826 4.731482 41 H 7.577022 5.328197 5.871603 13.982723 4.713250 42 H 6.389104 3.228093 2.150899 12.839202 4.010022 43 H 3.357817 7.328761 8.678643 7.750395 5.835050 44 H 7.087634 2.103157 2.149015 11.834682 4.960986 45 H 4.105943 8.283238 9.911532 5.634557 7.129680 46 H 2.443904 5.723387 7.881296 5.656882 4.807901 47 H 5.843635 9.667209 11.442156 3.490778 8.910937 48 H 4.841597 7.608401 9.757170 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435595 5.908065 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550339 7.042415 5.329560 3.583102 25 C 5.643705 3.476756 4.235513 6.570783 6.145168 26 C 6.169790 6.694210 8.339656 6.602532 4.730934 27 C 5.215048 5.789313 7.050702 5.375157 4.117686 28 C 7.360035 7.817301 9.441141 7.677038 5.977578 29 C 6.577040 7.055072 8.319624 6.646142 5.503325 30 C 7.541239 7.980822 9.438551 7.701962 6.306682 31 C 8.915674 9.301375 10.737038 9.008108 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624070 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401561 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035292 7.286220 6.982978 45 H 6.358115 6.878719 8.610583 6.908394 4.862728 46 H 4.558419 5.182151 6.200700 4.615522 3.706004 47 H 8.301083 8.723999 10.427178 8.651756 6.875910 48 H 7.039285 7.482031 8.566476 6.976513 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310223 6.809762 4.518634 4.996294 22 C 6.656193 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264699 9.168528 25 C 4.894754 4.354071 7.237857 5.569221 5.086680 26 C 9.127485 9.159551 2.511588 10.493202 10.524663 27 C 8.107865 7.575975 2.480669 9.411111 8.948722 28 C 10.321214 10.152111 3.780705 11.679791 11.530567 29 C 9.427929 8.743523 3.760706 10.714193 10.106068 30 C 10.462560 9.972276 4.273898 11.786864 11.347209 31 C 11.807381 11.189348 5.703207 13.117348 12.554715 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607654 5.471461 5.750348 34 H 2.893013 4.128593 4.767425 4.172084 5.124041 35 H 4.569121 3.844841 4.088381 5.589675 4.998900 36 H 3.378499 2.996093 5.344813 4.159298 3.841981 37 H 4.550114 4.626077 4.298220 5.510569 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797784 7.083155 4.371906 5.362609 43 H 7.574301 8.336876 2.219293 8.914749 9.587476 44 H 5.783227 4.907158 7.943572 6.353983 5.546864 45 H 9.253754 9.553592 2.745246 10.621335 10.892343 46 H 7.341413 6.612907 2.665625 8.600303 7.974771 47 H 11.254617 11.183732 4.657330 12.621728 12.560742 48 H 9.765437 8.823598 4.628496 10.997381 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792457 2.540160 9.803151 0.000000 25 C 2.088318 7.661290 5.630085 7.918549 0.000000 26 C 8.851361 3.032192 11.106274 1.402987 9.050886 27 C 7.930125 3.775241 9.758728 1.402679 7.698285 28 C 9.879642 4.415258 12.209357 2.425239 9.864255 29 C 9.060575 4.958140 10.992462 2.425382 8.634732 30 C 9.979914 5.222075 12.164126 2.803843 9.679832 31 C 11.201528 6.627850 13.434241 4.233171 10.750026 32 H 4.947333 4.214904 4.833763 5.688160 6.037778 33 H 3.205687 3.820980 6.133926 4.623985 3.869279 34 H 2.649134 4.593438 5.115244 6.025273 4.136432 35 H 6.397499 4.862030 5.743173 4.889226 6.516802 36 H 6.149959 5.780857 4.329906 6.392615 6.577043 37 H 7.006401 4.633983 5.940664 5.357948 7.590263 38 H 3.680801 5.665394 5.137791 5.606103 3.147281 39 H 4.697101 7.280221 3.374801 7.422252 4.300536 40 H 5.026392 8.506837 2.162106 9.978848 6.313529 41 H 5.784524 9.435141 2.144341 9.843349 5.558586 42 H 1.081201 6.936449 5.155693 8.182329 3.147902 43 H 7.607420 1.080565 9.819370 2.949653 8.467674 44 H 3.133651 8.481636 6.222723 8.482699 1.081334 45 H 9.022597 2.737008 11.352024 2.164310 9.449634 46 H 7.310037 4.035907 8.850451 2.145745 6.970508 47 H 10.742372 5.077364 13.201395 3.408886 10.787329 48 H 9.372559 5.899549 11.143890 3.409092 8.716782 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137404 8.076998 7.516406 8.392070 33 H 5.716600 4.913688 6.811563 6.150940 7.004320 34 H 7.061200 6.471619 8.276087 7.777697 8.598588 35 H 6.222068 4.681307 7.161945 5.866646 7.015293 36 H 7.683698 6.360613 8.741683 7.599543 8.710861 37 H 6.510973 5.556075 7.609426 6.806587 7.744238 38 H 6.936630 5.244674 7.785583 6.317997 7.521595 39 H 8.811548 7.019152 9.696229 8.094247 9.382621 40 H 11.148400 10.234073 12.384020 11.564584 12.581123 41 H 11.224394 9.493888 12.157796 10.573604 11.867260 42 H 9.172636 8.482742 10.282002 9.669693 10.513964 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613577 8.111409 10.314262 8.924631 10.002796 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320165 3.263548 0.000000 34 H 9.958591 2.611846 1.780343 0.000000 35 H 8.257359 3.059554 4.242085 4.737530 0.000000 36 H 9.989859 2.501010 4.711166 4.534435 1.776647 37 H 9.054047 2.479002 4.849974 4.878904 1.774639 38 H 8.686704 4.034336 2.585391 3.458181 3.474123 39 H 10.530983 4.299395 4.528266 4.585514 3.528660 40 H 13.938373 4.494637 6.149185 4.652194 6.463426 41 H 13.012009 5.787592 6.604600 6.125179 5.557260 42 H 11.782213 4.908985 3.592255 2.550534 6.832419 43 H 6.639453 5.148674 4.663676 5.376069 5.918430 44 H 10.974801 6.969642 4.762682 5.188528 7.113232 45 H 4.582564 6.843822 5.922691 7.083067 6.687672 46 H 4.600573 5.566142 4.424548 5.963756 3.823657 47 H 2.673619 8.956555 7.701448 9.117114 8.181582 48 H 2.675608 8.044560 6.641017 8.301215 6.083906 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968737 6.161684 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416383 7.182851 4.510511 5.360222 4.660052 43 H 6.816812 5.595020 6.660494 8.341605 9.345370 44 H 7.260883 8.336728 3.672706 4.689561 7.132961 45 H 7.995300 6.722511 7.465062 9.317522 11.187415 46 H 5.528187 4.943614 4.332848 5.999807 9.475952 47 H 9.728088 8.523265 8.816505 10.754356 13.287974 48 H 7.844773 7.220364 6.403131 8.068160 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601260 0.000000 44 H 5.831083 4.164493 9.289952 0.000000 45 H 11.663234 9.220819 2.266862 10.095169 0.000000 46 H 8.473810 7.927381 4.788895 7.359114 4.295808 47 H 13.209489 11.097323 4.713982 11.244205 2.455380 48 H 10.516995 10.071960 6.344096 8.886323 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704943578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000248 -0.000001264 -0.000000890 2 9 0.000000174 -0.000001117 -0.000000240 3 9 -0.000000048 0.000000416 -0.000000038 4 8 -0.000000108 0.000000618 0.000000248 5 7 -0.000000133 -0.000000500 0.000001368 6 7 0.000000068 -0.000000012 -0.000000619 7 7 -0.000000070 0.000000168 0.000001633 8 7 -0.000000056 -0.000000574 0.000002396 9 7 -0.000000186 0.000001272 -0.000000026 10 6 -0.000000005 -0.000000008 0.000000045 11 6 0.000000076 -0.000000188 -0.000000742 12 6 0.000000041 -0.000000637 0.000000575 13 6 -0.000000007 0.000000113 -0.000000026 14 6 0.000000049 0.000000447 -0.000001263 15 6 0.000000168 -0.000000518 -0.000000739 16 6 0.000000073 -0.000000441 -0.000000160 17 6 -0.000000129 0.000000766 0.000000161 18 6 0.000000057 -0.000000437 -0.000000653 19 6 0.000000042 -0.000000366 -0.000000155 20 6 -0.000000113 0.000000888 0.000000155 21 6 -0.000000051 -0.000000866 0.000001651 22 6 0.000000240 -0.000001230 -0.000000828 23 6 -0.000000030 0.000000329 -0.000000064 24 6 0.000000084 -0.000000087 -0.000000503 25 6 -0.000000307 0.000000063 0.000002163 26 6 0.000000115 -0.000000441 -0.000000622 27 6 -0.000000080 0.000000616 -0.000000313 28 6 0.000000031 -0.000000102 -0.000000454 29 6 -0.000000136 0.000000969 -0.000000195 30 6 -0.000000065 0.000000624 -0.000000276 31 6 -0.000000032 0.000001016 -0.000000180 32 1 0.000000161 -0.000000627 -0.000000906 33 1 0.000000048 -0.000000637 0.000000624 34 1 0.000000117 -0.000001129 0.000000396 35 1 -0.000000025 0.000000890 -0.000001067 36 1 0.000000027 0.000000638 -0.000001259 37 1 0.000000119 0.000000296 -0.000001783 38 1 -0.000000156 0.000000659 0.000000771 39 1 -0.000000189 0.000001209 0.000000278 40 1 0.000000127 -0.000000807 -0.000000284 41 1 -0.000000209 0.000001409 0.000000248 42 1 0.000000070 -0.000001379 0.000001480 43 1 0.000000282 -0.000001585 -0.000000909 44 1 -0.000000288 0.000000477 0.000002641 45 1 0.000000200 -0.000000982 -0.000000837 46 1 -0.000000104 0.000000882 -0.000000215 47 1 0.000000111 -0.000000356 -0.000000592 48 1 -0.000000201 0.000001525 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000721 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 0.000000017 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= -6.91D-11 DEPred=-3.52D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.18048697D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07290 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 1.09354 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0.00000 0.00000 -0.00320 D121 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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=-9.980195D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730741 2.573134 2 9 0 -3.567918 -1.090239 1.752927 3 9 0 -7.014345 -1.105426 -1.411764 4 8 0 -0.869917 0.259125 -1.274022 5 7 0 -2.106312 2.040715 0.703490 6 7 0 1.543503 -1.027869 0.242232 7 7 0 -1.797465 2.734077 -0.414076 8 7 0 -3.462441 3.760851 0.708610 9 7 0 8.630862 0.988184 -1.660703 10 6 0 -1.555183 -0.221014 -0.146503 11 6 0 -0.890257 -1.574977 0.260687 12 6 0 -1.417053 0.802581 1.005380 13 6 0 -3.035683 -0.462140 -0.472678 14 6 0 -0.804275 -2.529800 -0.933121 15 6 0 0.472516 -1.397056 0.874955 16 6 0 -3.968321 -0.881656 0.476786 17 6 0 -3.517372 -0.273626 -1.770358 18 6 0 2.644712 -0.978635 1.067316 19 6 0 -5.305812 -1.104436 0.193772 20 6 0 -4.851173 -0.484626 -2.106000 21 6 0 -3.101096 2.664937 1.355277 22 6 0 2.396620 -1.327551 2.372468 23 6 0 -5.725533 -0.896828 -1.112151 24 6 0 3.938128 -0.566813 0.502323 25 6 0 -2.640850 3.753590 -0.366373 26 6 0 5.121910 -0.608967 1.254158 27 6 0 3.997758 -0.117117 -0.824978 28 6 0 6.328516 -0.209921 0.703456 29 6 0 5.199925 0.283613 -1.386361 30 6 0 6.375437 0.240834 -0.624073 31 6 0 7.618769 0.652819 -1.196243 32 1 0 -1.537149 -2.017065 1.025084 33 1 0 -0.355842 1.022709 1.147680 34 1 0 -1.831620 0.413282 1.935270 35 1 0 -0.144039 -2.117007 -1.697070 36 1 0 -1.793257 -2.690965 -1.369768 37 1 0 -0.407318 -3.496448 -0.612095 38 1 0 -1.048427 1.217799 -1.335567 39 1 0 -2.809544 0.040325 -2.529202 40 1 0 -5.992640 -1.428044 0.966590 41 1 0 -5.212715 -0.335069 -3.117055 42 1 0 -3.517949 2.295147 2.281821 43 1 0 3.079459 -1.364558 3.209118 44 1 0 -2.653868 4.514886 -1.134189 45 1 0 5.107753 -0.963768 2.279579 46 1 0 3.082846 -0.086535 -1.406093 47 1 0 7.238768 -0.247398 1.292421 48 1 0 5.236087 0.631638 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083336 3.611161 6.201717 2.934841 0.000000 6 N 2.562674 5.330358 8.716564 3.127295 4.790627 7 N 5.942560 4.738755 6.553854 2.779431 1.350959 8 N 7.164017 4.963346 6.386913 4.786867 2.190430 9 N 9.355745 12.836781 15.786630 9.536553 11.044642 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680100 2.961050 6.388487 2.406321 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917428 14 C 3.915051 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300933 16 C 5.226465 1.353649 3.590956 3.737221 3.472568 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641017 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965342 3.804917 6.098006 4.204677 1.343158 22 C 1.713465 6.001322 10.145740 5.146329 5.865757 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627497 11.131510 5.191808 6.585964 25 C 7.083201 5.367827 6.620448 4.021357 2.089085 26 C 4.708441 8.717425 12.435526 6.561042 7.718241 27 C 4.974111 8.051833 11.071924 4.902801 6.652227 28 C 6.082935 9.990784 13.539130 7.479831 8.729931 29 C 6.292521 9.413696 12.293025 6.070931 7.799742 30 C 6.769717 10.309810 13.480324 7.274471 8.771662 31 C 8.195135 11.699479 14.739942 8.498166 10.005620 32 H 2.771163 2.347932 6.063745 3.303351 4.110103 33 H 3.289641 3.892083 7.444151 2.590748 2.073110 34 H 3.410929 2.304030 6.353720 3.353833 2.059436 35 H 4.378515 4.967865 6.950238 2.520292 5.186508 36 H 4.785723 3.932298 5.456689 3.092694 5.175442 37 H 3.819367 4.623047 7.071723 3.841416 5.939488 38 H 5.213681 4.605830 6.402762 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215847 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869560 3.426815 6.118108 4.878676 2.132741 43 H 2.448618 6.810533 11.104260 6.191322 6.690760 44 H 8.018324 6.370899 7.118898 4.616658 3.130240 45 H 4.440945 8.692562 12.672465 7.060885 7.972058 46 H 4.900068 7.430982 10.148470 3.970046 5.991902 47 H 6.784564 10.849281 14.532724 8.520209 9.639129 48 H 7.115455 9.891052 12.413444 6.222542 8.100048 6 7 8 9 10 6 N 0.000000 7 N 5.073957 0.000000 8 N 6.943257 2.255401 0.000000 9 N 7.610275 10.646700 12.631283 0.000000 10 C 3.225521 2.977055 4.497122 10.368726 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563402 2.426982 3.608746 10.397261 1.547147 13 C 4.669056 3.428180 4.405816 11.816222 1.535060 14 C 3.024783 5.381842 7.023775 10.095910 2.552082 15 C 1.297555 4.886785 6.489651 8.870035 2.556954 16 C 5.518749 4.310426 4.675739 12.915284 2.578404 17 C 5.498350 3.720733 4.735536 12.214081 2.547520 18 C 1.376899 5.975926 7.738781 6.866182 4.436944 19 C 6.849914 5.235662 5.228202 14.214394 3.868260 20 C 6.833827 4.748451 5.279648 13.569551 3.843523 21 C 6.037216 2.198828 1.322792 12.228919 3.601931 22 C 2.314201 6.469312 7.936553 7.777845 4.815225 23 C 7.395297 5.394488 5.489147 14.490005 4.333707 24 C 2.452437 6.680770 8.575527 5.396151 5.542294 25 C 6.382911 1.324002 1.353016 11.677938 4.126075 26 C 3.742255 7.863631 9.648006 4.833224 6.833442 27 C 2.826972 6.471689 8.546643 4.835885 5.595201 28 C 4.876282 8.714791 10.565506 3.510769 7.929393 29 C 4.212092 7.477538 9.566435 3.513262 6.886463 30 C 5.070274 8.547320 10.533300 2.592311 7.958399 31 C 6.465507 9.675168 11.665399 1.162981 9.275071 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938063 2.728761 4.164273 9.415362 2.158745 34 H 4.041627 3.302527 3.920523 11.078134 2.193748 35 H 2.791937 5.283267 7.165774 9.308191 2.826725 36 H 4.061822 5.508579 6.980814 11.058166 2.766534 37 H 3.260286 6.386796 7.984137 10.143974 3.501833 38 H 3.774993 1.925955 4.058724 9.687470 1.934129 39 H 5.269810 3.571324 4.975139 11.512411 2.705360 40 H 7.581444 6.068689 5.778676 15.052828 4.731482 41 H 7.577022 5.328197 5.871604 13.982724 4.713250 42 H 6.389104 3.228093 2.150898 12.839208 4.010022 43 H 3.357817 7.328760 8.678642 7.750396 5.835049 44 H 7.087636 2.103157 2.149015 11.834693 4.960986 45 H 4.105944 8.283228 9.911519 5.634557 7.129676 46 H 2.443903 5.723407 7.881316 5.656883 4.807907 47 H 5.843635 9.667203 11.442149 3.490778 8.910935 48 H 4.841596 7.608419 9.757190 3.495431 7.210187 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836066 4.488342 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435595 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622749 6.123515 5.431500 22 C 3.914640 4.577171 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550339 7.042416 5.329560 3.583102 25 C 5.643705 3.476756 4.235513 6.570783 6.145168 26 C 6.169791 6.694206 8.339655 6.602535 4.730934 27 C 5.215047 5.789320 7.050705 5.375152 4.117686 28 C 7.360035 7.817299 9.441140 7.677040 5.977578 29 C 6.577039 7.055079 8.319627 6.646137 5.503325 30 C 7.541239 7.980825 9.438552 7.701960 6.306682 31 C 8.915674 9.301378 10.737039 9.008106 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830962 4.236135 3.116189 35 H 2.164129 4.177057 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153077 5.090501 3.427544 5.633995 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927146 6.401561 5.615643 43 H 4.949361 5.456333 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035292 7.286221 6.982978 45 H 6.358116 6.878711 8.610581 6.908400 4.862729 46 H 4.558418 5.182164 6.200705 4.615513 3.706004 47 H 8.301083 8.723994 10.427177 8.651759 6.875910 48 H 7.039284 7.482041 8.566480 6.976506 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755282 4.310224 6.809761 4.518633 4.996294 22 C 6.656193 7.297197 1.373577 8.007744 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264700 9.168529 25 C 4.894752 4.354070 7.237858 5.569219 5.086679 26 C 9.127484 9.159550 2.511588 10.493202 10.524662 27 C 8.107868 7.575977 2.480669 9.411113 8.948724 28 C 10.321214 10.152110 3.780705 11.679791 11.530567 29 C 9.427932 8.743525 3.760706 10.714196 10.106069 30 C 10.462562 9.972277 4.273898 11.786865 11.347210 31 C 11.807382 11.189350 5.703208 13.117350 12.554716 32 H 2.738682 3.843873 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893014 4.128594 4.767424 4.172085 5.124042 35 H 4.569122 3.844841 4.088381 5.589676 4.998900 36 H 3.378500 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626077 4.298220 5.510570 5.572313 38 H 4.027172 2.917033 4.923154 5.084975 4.237062 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797785 7.083154 4.371906 5.362610 43 H 7.574301 8.336876 2.219293 8.914749 9.587476 44 H 5.783225 4.907157 7.943573 6.353980 5.546863 45 H 9.253752 9.553590 2.745246 10.621333 10.892341 46 H 7.341417 6.612910 2.665625 8.600307 7.974773 47 H 11.254615 11.183731 4.657330 12.621728 12.560741 48 H 9.765442 8.823601 4.628496 10.997384 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792458 2.540160 9.803152 0.000000 25 C 2.088318 7.661289 5.630084 7.918552 0.000000 26 C 8.851355 3.032191 11.106274 1.402987 9.050882 27 C 7.930136 3.775242 9.758730 1.402679 7.698299 28 C 9.879639 4.415258 12.209357 2.425239 9.864253 29 C 9.060586 4.958141 10.992464 2.425382 8.634747 30 C 9.979918 5.222075 12.164126 2.803843 9.679839 31 C 11.201534 6.627850 13.434243 4.233172 10.750034 32 H 4.947332 4.214904 4.833764 5.688160 6.037778 33 H 3.205687 3.820979 6.133926 4.623985 3.869280 34 H 2.649134 4.593436 5.115245 6.025273 4.136432 35 H 6.397499 4.862030 5.743174 4.889225 6.516803 36 H 6.149959 5.780857 4.329906 6.392615 6.577043 37 H 7.006401 4.633984 5.940665 5.357947 7.590263 38 H 3.680801 5.665394 5.137790 5.606105 3.147281 39 H 4.697102 7.280220 3.374801 7.422253 4.300537 40 H 5.026390 8.506838 2.162106 9.978849 6.313527 41 H 5.784525 9.435140 2.144341 9.843349 5.558585 42 H 1.081200 6.936447 5.155693 8.182330 3.147902 43 H 7.607418 1.080565 9.819370 2.949653 8.467674 44 H 3.133651 8.481636 6.222721 8.482702 1.081334 45 H 9.022585 2.737007 11.352023 2.164310 9.449623 46 H 7.310055 4.035908 8.850454 2.145745 6.970529 47 H 10.742365 5.077364 13.201395 3.408886 10.787323 48 H 9.372576 5.899550 11.143893 3.409092 8.716804 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516405 8.392070 33 H 5.716596 4.913696 6.811560 6.150948 7.004323 34 H 7.061196 6.471626 8.276084 7.777703 8.598590 35 H 6.222070 4.681302 7.161947 5.866640 7.015291 36 H 7.683700 6.360609 8.741684 7.599539 8.710859 37 H 6.510977 5.556068 7.609428 6.806579 7.744236 38 H 6.936628 5.244682 7.785583 6.318005 7.521598 39 H 8.811547 7.019154 9.696228 8.094249 9.382622 40 H 11.148400 10.234075 12.384021 11.564586 12.581124 41 H 11.224393 9.493889 12.157795 10.573605 11.867261 42 H 9.172630 8.482751 10.281998 9.669703 10.513967 43 H 2.926499 4.321263 4.262382 5.322713 5.304160 44 H 9.613573 8.111423 10.314260 8.924646 10.002804 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320168 3.263548 0.000000 34 H 9.958594 2.611845 1.780343 0.000000 35 H 8.257357 3.059554 4.242085 4.737530 0.000000 36 H 9.989857 2.501010 4.711166 4.534435 1.776647 37 H 9.054044 2.479002 4.849974 4.878903 1.774639 38 H 8.686708 4.034336 2.585391 3.458181 3.474124 39 H 10.530984 4.299395 4.528266 4.585515 3.528660 40 H 13.938375 4.494638 6.149186 4.652195 6.463427 41 H 13.012010 5.787592 6.604600 6.125180 5.557260 42 H 11.782218 4.908984 3.592255 2.550533 6.832419 43 H 6.639454 5.148673 4.663675 5.376067 5.918430 44 H 10.974811 6.969641 4.762683 5.188529 7.113233 45 H 4.582564 6.843823 5.922682 7.083058 6.687677 46 H 4.600573 5.566141 4.424562 5.963766 3.823647 47 H 2.673619 8.956556 7.701442 9.117109 8.181585 48 H 2.675608 8.044558 6.641029 8.301225 6.083898 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431613 0.000000 40 H 4.968738 6.161685 6.061819 4.950633 0.000000 41 H 4.505102 6.273833 4.788151 2.502343 4.298725 42 H 6.416383 7.182851 4.510511 5.360223 4.660051 43 H 6.816812 5.595020 6.660494 8.341605 9.345371 44 H 7.260884 8.336728 3.672707 4.689561 7.132958 45 H 7.995305 6.722519 7.465057 9.317520 11.187414 46 H 5.528179 4.943601 4.332861 5.999811 9.475955 47 H 9.728090 8.523270 8.816503 10.754355 13.287974 48 H 7.844766 7.220353 6.403143 8.068163 11.905895 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480480 7.601258 0.000000 44 H 5.831082 4.164493 9.289952 0.000000 45 H 11.663233 9.220807 2.266860 10.095158 0.000000 46 H 8.473812 7.927397 4.788897 7.359137 4.295808 47 H 13.209488 11.097315 4.713982 11.244199 2.455380 48 H 10.516997 10.071975 6.344097 8.886346 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704516551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2864 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2823 2595. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000319 -0.000001475 -0.000000953 2 9 0.000000188 -0.000001106 -0.000000285 3 9 -0.000000033 0.000000423 -0.000000042 4 8 -0.000000119 0.000000645 0.000000244 5 7 -0.000000027 -0.000000448 0.000001228 6 7 0.000000130 -0.000000143 -0.000000629 7 7 -0.000000219 0.000000096 0.000001557 8 7 -0.000000228 -0.000000584 0.000002252 9 7 -0.000000158 0.000001282 -0.000000037 10 6 0.000000010 0.000000018 0.000000028 11 6 0.000000083 -0.000000181 -0.000000750 12 6 0.000000019 -0.000000599 0.000000564 13 6 0.000000009 0.000000096 0.000000091 14 6 0.000000049 0.000000464 -0.000001223 15 6 0.000000041 -0.000000347 -0.000000689 16 6 0.000000045 -0.000000464 -0.000000145 17 6 -0.000000130 0.000000777 0.000000111 18 6 0.000000181 -0.000000486 -0.000000620 19 6 0.000000059 -0.000000351 -0.000000196 20 6 -0.000000150 0.000000881 0.000000134 21 6 -0.000000022 -0.000000827 0.000001751 22 6 0.000000208 -0.000001051 -0.000000849 23 6 -0.000000052 0.000000304 0.000000010 24 6 0.000000060 -0.000000111 -0.000000536 25 6 -0.000000047 0.000000043 0.000002325 26 6 0.000000030 -0.000000449 -0.000000664 27 6 -0.000000077 0.000000592 -0.000000208 28 6 0.000000051 -0.000000130 -0.000000426 29 6 -0.000000210 0.000000990 -0.000000215 30 6 -0.000000096 0.000000604 -0.000000243 31 6 0.000000011 0.000001034 -0.000000201 32 1 0.000000146 -0.000000644 -0.000000913 33 1 0.000000024 -0.000000631 0.000000617 34 1 0.000000105 -0.000001130 0.000000414 35 1 -0.000000021 0.000000895 -0.000001069 36 1 0.000000016 0.000000639 -0.000001260 37 1 0.000000121 0.000000296 -0.000001785 38 1 -0.000000140 0.000000661 0.000000777 39 1 -0.000000175 0.000001212 0.000000264 40 1 0.000000142 -0.000000799 -0.000000295 41 1 -0.000000205 0.000001412 0.000000238 42 1 0.000000032 -0.000001406 0.000001554 43 1 0.000000268 -0.000001561 -0.000000913 44 1 -0.000000302 0.000000466 0.000002648 45 1 0.000000216 -0.000000994 -0.000000845 46 1 -0.000000094 0.000000903 -0.000000217 47 1 0.000000131 -0.000000366 -0.000000604 48 1 -0.000000187 0.000001548 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002648 RMS 0.000000723 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 0.000000030 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.54258122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.830893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730744 2.573138 2 9 0 -3.567916 -1.090233 1.752932 3 9 0 -7.014347 -1.105430 -1.411756 4 8 0 -0.869917 0.259116 -1.274026 5 7 0 -2.106307 2.040717 0.703477 6 7 0 1.543502 -1.027871 0.242235 7 7 0 -1.797458 2.734072 -0.414092 8 7 0 -3.462431 3.760858 0.708588 9 7 0 8.630855 0.988204 -1.660697 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890259 -1.574979 0.260693 12 6 0 -1.417051 0.802584 1.005374 13 6 0 -3.035683 -0.462143 -0.472677 14 6 0 -0.804278 -2.529807 -0.933112 15 6 0 0.472515 -1.397057 0.874959 16 6 0 -3.968320 -0.881655 0.476790 17 6 0 -3.517374 -0.273634 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104435 0.193778 20 6 0 -4.851175 -0.484635 -2.105997 21 6 0 -3.101089 2.664946 1.355262 22 6 0 2.396621 -1.327552 2.372471 23 6 0 -5.725535 -0.896832 -1.112145 24 6 0 3.938126 -0.566814 0.502324 25 6 0 -2.640839 3.753589 -0.366394 26 6 0 5.121916 -0.609010 1.254145 27 6 0 3.997747 -0.117073 -0.824960 28 6 0 6.328522 -0.209959 0.703444 29 6 0 5.199913 0.283664 -1.386342 30 6 0 6.375433 0.240843 -0.624069 31 6 0 7.618763 0.652834 -1.196238 32 1 0 -1.537151 -2.017063 1.025091 33 1 0 -0.355840 1.022711 1.147673 34 1 0 -1.831620 0.413289 1.935266 35 1 0 -0.144042 -2.117018 -1.697063 36 1 0 -1.793260 -2.690973 -1.369758 37 1 0 -0.407321 -3.496454 -0.612082 38 1 0 -1.048424 1.217790 -1.335574 39 1 0 -2.809546 0.040313 -2.529203 40 1 0 -5.992640 -1.428039 0.966598 41 1 0 -5.212718 -0.335082 -3.117052 42 1 0 -3.517945 2.295161 2.281806 43 1 0 3.079459 -1.364554 3.209121 44 1 0 -2.653854 4.514881 -1.134213 45 1 0 5.107766 -0.963851 2.279553 46 1 0 3.082830 -0.086459 -1.406065 47 1 0 7.238779 -0.247470 1.292397 48 1 0 5.236068 0.631726 -2.413282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611164 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127295 4.790625 7 N 5.942567 4.738758 6.553857 2.779430 1.350959 8 N 7.164026 4.963352 6.386918 4.786866 2.190430 9 N 9.355744 12.836775 15.786628 9.536549 11.044626 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680108 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113988 6.389281 2.810449 5.026271 15 C 1.751724 4.146090 7.833723 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737220 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972929 4.400744 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965352 3.804922 6.098009 4.204676 1.343158 22 C 1.713465 6.001321 10.145740 5.146332 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191808 6.585960 25 C 7.083208 5.367832 6.620455 4.021356 2.089085 26 C 4.708441 8.717428 12.435528 6.561049 7.718258 27 C 4.974110 8.051822 11.071920 4.902789 6.652192 28 C 6.082935 9.990785 13.539132 7.479836 8.729942 29 C 6.292520 9.413685 12.293021 6.070919 7.799708 30 C 6.769716 10.309805 13.480323 7.274467 8.771650 31 C 8.195134 11.699474 14.739941 8.498163 10.005606 32 H 2.771164 2.347930 6.063743 3.303352 4.110104 33 H 3.289650 3.892082 7.444151 2.590749 2.073110 34 H 3.410938 2.304029 6.353718 3.353833 2.059436 35 H 4.378513 4.967863 6.950238 2.520291 5.186506 36 H 4.785720 3.932297 5.456689 3.092693 5.175442 37 H 3.819361 4.623046 7.071723 3.841415 5.939488 38 H 5.213686 4.605831 6.402765 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866055 40 H 6.931584 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869571 3.426820 6.118109 4.878676 2.132741 43 H 2.448619 6.810532 11.104260 6.191324 6.690763 44 H 8.018331 6.370904 7.118906 4.616657 3.130240 45 H 4.440945 8.692570 12.672468 7.060898 7.972096 46 H 4.900066 7.430965 10.148464 3.970021 5.991844 47 H 6.784565 10.849286 14.532727 8.520218 9.639153 48 H 7.115454 9.891037 12.413438 6.222524 8.099995 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610276 10.646680 12.631259 0.000000 10 C 3.225520 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428181 4.405819 11.816218 1.535060 14 C 3.024784 5.381841 7.023776 10.095916 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556955 16 C 5.518748 4.310429 4.675744 12.915280 2.578404 17 C 5.498351 3.720734 4.735537 12.214079 2.547520 18 C 1.376899 5.975924 7.738779 6.866182 4.436944 19 C 6.849912 5.235666 5.228208 14.214391 3.868260 20 C 6.833827 4.748453 5.279650 13.569550 3.843523 21 C 6.037214 2.198828 1.322792 12.228900 3.601931 22 C 2.314201 6.469314 7.936556 7.777844 4.815227 23 C 7.395296 5.394491 5.489152 14.490004 4.333707 24 C 2.452437 6.680763 8.575520 5.396151 5.542292 25 C 6.382906 1.324001 1.353016 11.677913 4.126075 26 C 3.742253 7.863648 9.648026 4.833224 6.833448 27 C 2.826974 6.471649 8.546601 4.835885 5.595189 28 C 4.876280 8.714801 10.565518 3.510769 7.929397 29 C 4.212094 7.477498 9.566390 3.513263 6.886452 30 C 5.070274 8.547305 10.533283 2.592311 7.958395 31 C 6.465507 9.675150 11.665378 1.162981 9.275066 32 H 3.328931 4.971146 6.098463 10.937707 2.144468 33 H 2.938061 2.728760 4.164272 9.415350 2.158745 34 H 4.041626 3.302527 3.920523 11.078125 2.193748 35 H 2.791938 5.283264 7.165772 9.308198 2.826724 36 H 4.061823 5.508579 6.980815 11.058173 2.766534 37 H 3.260287 6.386794 7.984137 10.143983 3.501833 38 H 3.774991 1.925953 4.058722 9.687459 1.934130 39 H 5.269811 3.571324 4.975138 11.512410 2.705360 40 H 7.581442 6.068693 5.778683 15.052824 4.731482 41 H 7.577022 5.328199 5.871606 13.982724 4.713250 42 H 6.389103 3.228093 2.150899 12.839191 4.010022 43 H 3.357817 7.328761 8.678643 7.750393 5.835050 44 H 7.087631 2.103157 2.149015 11.834665 4.960986 45 H 4.105940 8.283265 9.911564 5.634558 7.129688 46 H 2.443907 5.723339 7.881247 5.656883 4.807885 47 H 5.843633 9.667227 11.442177 3.490778 8.910943 48 H 4.841599 7.608358 9.757122 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488340 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435595 5.908065 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854417 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092635 2.798781 5.188201 6.527988 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235516 6.570783 6.145167 26 C 6.169789 6.694220 8.339659 6.602525 4.730933 27 C 5.215049 5.789295 7.050696 5.375168 4.117687 28 C 7.360034 7.817308 9.441143 7.677033 5.977577 29 C 6.577041 7.055055 8.319618 6.646153 5.503325 30 C 7.541239 7.980817 9.438549 7.701965 6.306682 31 C 8.915675 9.301369 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153075 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718021 3.427586 5.387091 7.027505 42 H 5.095843 2.875903 3.927146 6.401562 5.615645 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035295 7.286220 6.982977 45 H 6.358111 6.878740 8.610589 6.908379 4.862726 46 H 4.558422 5.182119 6.200690 4.615544 3.706006 47 H 8.301081 8.724012 10.427183 8.651747 6.875909 48 H 7.039287 7.482005 8.566467 6.976530 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310224 6.809761 4.518637 4.996295 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168528 25 C 4.894757 4.354073 7.237855 5.569225 5.086683 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107859 7.575971 2.480669 9.411106 8.948720 28 C 10.321216 10.152113 3.780704 11.679793 11.530569 29 C 9.427923 8.743520 3.760706 10.714189 10.106065 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703208 13.117347 12.554715 32 H 2.738680 3.843873 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607653 5.471461 5.750348 34 H 2.893013 4.128592 4.767425 4.172083 5.124040 35 H 4.569121 3.844841 4.088381 5.589675 4.998900 36 H 3.378499 2.996093 5.344813 4.159298 3.841981 37 H 4.550114 4.626078 4.298219 5.510569 5.572313 38 H 4.027174 2.917036 4.923153 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797784 7.083154 4.371909 5.362610 43 H 7.574300 8.336877 2.219292 8.914748 9.587476 44 H 5.783230 4.907161 7.943569 6.353988 5.546868 45 H 9.253759 9.553597 2.745245 10.621338 10.892346 46 H 7.341403 6.612899 2.665625 8.600295 7.974765 47 H 11.254620 11.183737 4.657330 12.621732 12.560745 48 H 9.765429 8.823592 4.628496 10.997374 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792453 2.540160 9.803151 0.000000 25 C 2.088318 7.661290 5.630090 7.918544 0.000000 26 C 8.851374 3.032192 11.106276 1.402987 9.050899 27 C 7.930099 3.775240 9.758725 1.402679 7.698255 28 C 9.879651 4.415258 12.209358 2.425239 9.864263 29 C 9.060548 4.958139 10.992459 2.425382 8.634701 30 C 9.979904 5.222074 12.164125 2.803843 9.679821 31 C 11.201517 6.627849 13.434241 4.233172 10.750012 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205686 3.820982 6.133926 4.623982 3.869278 34 H 2.649134 4.593440 5.115243 6.025271 4.136432 35 H 6.397499 4.862029 5.743174 4.889227 6.516802 36 H 6.149960 5.780856 4.329906 6.392616 6.577044 37 H 7.006402 4.633981 5.940664 5.357948 7.590263 38 H 3.680800 5.665395 5.137793 5.606101 3.147280 39 H 4.697101 7.280222 3.374801 7.422253 4.300537 40 H 5.026395 8.506836 2.162106 9.978846 6.313534 41 H 5.784525 9.435142 2.144341 9.843350 5.558589 42 H 1.081200 6.936451 5.155694 8.182326 3.147903 43 H 7.607420 1.080565 9.819370 2.949652 8.467674 44 H 3.133651 8.481637 6.222728 8.482694 1.081334 45 H 9.022627 2.737010 11.352027 2.164310 9.449664 46 H 7.309993 4.035905 8.850445 2.145746 6.970456 47 H 10.742392 5.077365 13.201398 3.408886 10.787349 48 H 9.372518 5.899548 11.143885 3.409092 8.716734 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716612 4.913665 6.811571 6.150919 7.004314 34 H 7.061210 6.471603 8.276094 7.777682 8.598584 35 H 6.222060 4.681320 7.161940 5.866658 7.015296 36 H 7.683691 6.360624 8.741678 7.599553 8.710864 37 H 6.510960 5.556093 7.609418 6.806603 7.744242 38 H 6.936638 5.244657 7.785588 6.317981 7.521590 39 H 8.811551 7.019149 9.696232 8.094243 9.382621 40 H 11.148401 10.234068 12.384021 11.564579 12.581121 41 H 11.224396 9.493886 12.157798 10.573603 11.867261 42 H 9.172649 8.482718 10.282011 9.669668 10.513955 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613590 8.111377 10.314271 8.924597 10.002783 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263548 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686698 4.034336 2.585391 3.458180 3.474122 39 H 10.530983 4.299394 4.528266 4.585513 3.528661 40 H 13.938371 4.494636 6.149185 4.652193 6.463426 41 H 13.012010 5.787591 6.604601 6.125178 5.557260 42 H 11.782203 4.908987 3.592255 2.550534 6.832419 43 H 6.639452 5.148674 4.663677 5.376070 5.918430 44 H 10.974786 6.969642 4.762681 5.188528 7.113230 45 H 4.582565 6.843818 5.922716 7.083087 6.687657 46 H 4.600573 5.566145 4.424509 5.963728 3.823683 47 H 2.673619 8.956554 7.701463 9.117127 8.181572 48 H 2.675608 8.044562 6.640987 8.301192 6.083925 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136411 4.685591 2.431615 0.000000 40 H 4.968737 6.161684 6.061822 4.950633 0.000000 41 H 4.505103 6.273834 4.788154 2.502344 4.298725 42 H 6.416384 7.182853 4.510510 5.360221 4.660054 43 H 6.816812 5.595019 6.660494 8.341607 9.345369 44 H 7.260884 8.336728 3.672705 4.689562 7.132966 45 H 7.995285 6.722486 7.465077 9.317527 11.187418 46 H 5.528207 4.943646 4.332816 5.999800 9.475944 47 H 9.728079 8.523250 8.816516 10.754361 13.287977 48 H 7.844790 7.220390 6.403106 8.068154 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601261 0.000000 44 H 5.831087 4.164493 9.289951 0.000000 45 H 11.663237 9.220849 2.266868 10.095200 0.000000 46 H 8.473807 7.927341 4.788892 7.359061 4.295808 47 H 13.209492 11.097342 4.713984 11.244226 2.455381 48 H 10.516993 10.071922 6.344093 8.886270 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705280025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3549 2995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2452. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000172 -0.000001147 -0.000000930 2 9 0.000000136 -0.000001115 -0.000000302 3 9 -0.000000034 0.000000414 -0.000000041 4 8 -0.000000038 0.000000593 0.000000225 5 7 0.000000104 -0.000000609 0.000001316 6 7 0.000000105 0.000000120 -0.000000606 7 7 -0.000000200 0.000000237 0.000001753 8 7 -0.000000021 -0.000000404 0.000002263 9 7 -0.000000140 0.000001298 -0.000000049 10 6 -0.000000016 -0.000000028 0.000000107 11 6 0.000000082 -0.000000201 -0.000000726 12 6 0.000000046 -0.000000631 0.000000623 13 6 -0.000000002 0.000000110 -0.000000068 14 6 0.000000062 0.000000416 -0.000001280 15 6 0.000000119 -0.000000686 -0.000000661 16 6 -0.000000024 -0.000000461 -0.000000054 17 6 -0.000000091 0.000000779 0.000000161 18 6 0.000000103 -0.000000439 -0.000000679 19 6 0.000000132 -0.000000358 -0.000000132 20 6 -0.000000183 0.000000886 0.000000134 21 6 -0.000000088 -0.000000955 0.000001606 22 6 0.000000261 -0.000001298 -0.000000875 23 6 -0.000000041 0.000000328 -0.000000037 24 6 0.000000036 -0.000000061 -0.000000540 25 6 -0.000000372 0.000000062 0.000002169 26 6 0.000000129 -0.000000435 -0.000000639 27 6 -0.000000024 0.000000634 -0.000000343 28 6 0.000000057 -0.000000086 -0.000000488 29 6 -0.000000119 0.000000950 -0.000000146 30 6 -0.000000054 0.000000650 -0.000000318 31 6 -0.000000216 0.000000932 -0.000000091 32 1 0.000000203 -0.000000589 -0.000000924 33 1 0.000000038 -0.000000656 0.000000621 34 1 0.000000124 -0.000001128 0.000000388 35 1 -0.000000021 0.000000890 -0.000001082 36 1 0.000000035 0.000000644 -0.000001255 37 1 0.000000106 0.000000307 -0.000001786 38 1 -0.000000204 0.000000654 0.000000788 39 1 -0.000000168 0.000001215 0.000000258 40 1 0.000000129 -0.000000806 -0.000000293 41 1 -0.000000208 0.000001414 0.000000223 42 1 0.000000057 -0.000001385 0.000001544 43 1 0.000000297 -0.000001597 -0.000000892 44 1 -0.000000290 0.000000478 0.000002657 45 1 0.000000212 -0.000000981 -0.000000810 46 1 -0.000000073 0.000000885 -0.000000216 47 1 0.000000098 -0.000000360 -0.000000584 48 1 -0.000000212 0.000001519 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002657 RMS 0.000000723 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 0.000000032 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= -3.23D-11 DEPred=-7.83D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.65138361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01370 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12863 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 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=-4.170823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730741 2.573135 2 9 0 -3.567918 -1.090235 1.752930 3 9 0 -7.014347 -1.105426 -1.411760 4 8 0 -0.869917 0.259120 -1.274025 5 7 0 -2.106309 2.040716 0.703484 6 7 0 1.543502 -1.027869 0.242233 7 7 0 -1.797461 2.734075 -0.414083 8 7 0 -3.462436 3.760854 0.708600 9 7 0 8.630859 0.988193 -1.660700 10 6 0 -1.555183 -0.221016 -0.146504 11 6 0 -0.890258 -1.574979 0.260689 12 6 0 -1.417051 0.802582 1.005377 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804276 -2.529804 -0.933117 15 6 0 0.472516 -1.397057 0.874956 16 6 0 -3.968321 -0.881654 0.476789 17 6 0 -3.517373 -0.273630 -1.770357 18 6 0 2.644712 -0.978636 1.067317 19 6 0 -5.305812 -1.104434 0.193775 20 6 0 -4.851174 -0.484630 -2.105998 21 6 0 -3.101092 2.664940 1.355270 22 6 0 2.396621 -1.327553 2.372469 23 6 0 -5.725534 -0.896829 -1.112148 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640846 3.753588 -0.366383 26 6 0 5.121912 -0.608985 1.254153 27 6 0 3.997753 -0.117097 -0.824970 28 6 0 6.328518 -0.209938 0.703451 29 6 0 5.199919 0.283637 -1.386352 30 6 0 6.375435 0.240839 -0.624071 31 6 0 7.618766 0.652826 -1.196240 32 1 0 -1.537149 -2.017064 1.025087 33 1 0 -0.355839 1.022709 1.147676 34 1 0 -1.831618 0.413285 1.935268 35 1 0 -0.144039 -2.117013 -1.697067 36 1 0 -1.793258 -2.690969 -1.369764 37 1 0 -0.407320 -3.496452 -0.612089 38 1 0 -1.048427 1.217794 -1.335571 39 1 0 -2.809545 0.040319 -2.529202 40 1 0 -5.992641 -1.428040 0.966594 41 1 0 -5.212716 -0.335075 -3.117054 42 1 0 -3.517946 2.295152 2.281815 43 1 0 3.079460 -1.364559 3.209119 44 1 0 -2.653863 4.514883 -1.134200 45 1 0 5.107759 -0.963805 2.279568 46 1 0 3.082839 -0.086500 -1.406080 47 1 0 7.238772 -0.247430 1.292411 48 1 0 5.236079 0.631678 -2.413298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083338 3.611162 6.201718 2.934841 0.000000 6 N 2.562674 5.330357 8.716564 3.127295 4.790624 7 N 5.942561 4.738755 6.553855 2.779431 1.350959 8 N 7.164019 4.963347 6.386914 4.786867 2.190430 9 N 9.355744 12.836778 15.786629 9.536551 11.044634 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680101 2.961050 6.388487 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917428 14 C 3.915050 4.113991 6.389282 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472568 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641015 19 C 6.530436 2.334832 2.344533 4.867328 4.515373 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965345 3.804917 6.098006 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627496 11.131509 5.191808 6.585960 25 C 7.083203 5.367827 6.620449 4.021357 2.089085 26 C 4.708440 8.717427 12.435527 6.561045 7.718247 27 C 4.974110 8.051828 11.071922 4.902796 6.652210 28 C 6.082935 9.990785 13.539131 7.479833 8.729934 29 C 6.292520 9.413691 12.293024 6.070925 7.799725 30 C 6.769716 10.309808 13.480324 7.274469 8.771655 31 C 8.195134 11.699477 14.739942 8.498165 10.005612 32 H 2.771163 2.347933 6.063745 3.303351 4.110103 33 H 3.289643 3.892083 7.444151 2.590749 2.073110 34 H 3.410930 2.304030 6.353720 3.353833 2.059436 35 H 4.378514 4.967866 6.950239 2.520292 5.186507 36 H 4.785722 3.932300 5.456690 3.092693 5.175442 37 H 3.819365 4.623048 7.071724 3.841416 5.939488 38 H 5.213683 4.605830 6.402761 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869563 3.426815 6.118108 4.878676 2.132741 43 H 2.448619 6.810534 11.104260 6.191324 6.690762 44 H 8.018326 6.370899 7.118900 4.616658 3.130240 45 H 4.440945 8.692566 12.672466 7.060891 7.972073 46 H 4.900067 7.430975 10.148468 3.970035 5.991875 47 H 6.784564 10.849283 14.532725 8.520213 9.639138 48 H 7.115455 9.891046 12.413441 6.222534 8.100023 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646690 12.631271 0.000000 10 C 3.225519 2.977056 4.497122 10.368723 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397255 1.547147 13 C 4.669055 3.428180 4.405817 11.816220 1.535060 14 C 3.024785 5.381843 7.023776 10.095913 2.552082 15 C 1.297555 4.886785 6.489650 8.870035 2.556954 16 C 5.518749 4.310427 4.675739 12.915282 2.578405 17 C 5.498350 3.720734 4.735537 12.214080 2.547520 18 C 1.376899 5.975924 7.738779 6.866181 4.436943 19 C 6.849913 5.235663 5.228203 14.214393 3.868260 20 C 6.833826 4.748452 5.279649 13.569551 3.843523 21 C 6.037213 2.198828 1.322792 12.228909 3.601930 22 C 2.314201 6.469313 7.936554 7.777844 4.815226 23 C 7.395296 5.394489 5.489148 14.490005 4.333707 24 C 2.452437 6.680766 8.575522 5.396151 5.542293 25 C 6.382907 1.324002 1.353016 11.677927 4.126075 26 C 3.742254 7.863638 9.648014 4.833224 6.833444 27 C 2.826973 6.471670 8.546623 4.835885 5.595196 28 C 4.876281 8.714794 10.565510 3.510769 7.929394 29 C 4.212093 7.477519 9.566414 3.513262 6.886458 30 C 5.070274 8.547313 10.533291 2.592311 7.958397 31 C 6.465507 9.675160 11.665389 1.162981 9.275068 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938059 2.728761 4.164273 9.415355 2.158745 34 H 4.041624 3.302527 3.920523 11.078129 2.193748 35 H 2.791938 5.283267 7.165774 9.308194 2.826725 36 H 4.061823 5.508579 6.980814 11.058169 2.766534 37 H 3.260288 6.386796 7.984137 10.143979 3.501833 38 H 3.774991 1.925954 4.058723 9.687466 1.934129 39 H 5.269810 3.571325 4.975140 11.512410 2.705360 40 H 7.581443 6.068690 5.778677 15.052827 4.731482 41 H 7.577022 5.328198 5.871605 13.982724 4.713250 42 H 6.389101 3.228093 2.150899 12.839199 4.010022 43 H 3.357817 7.328762 8.678643 7.750394 5.835050 44 H 7.087632 2.103157 2.149015 11.834681 4.960986 45 H 4.105942 8.283244 9.911538 5.634558 7.129681 46 H 2.443905 5.723376 7.881284 5.656883 4.807897 47 H 5.843634 9.667213 11.442161 3.490778 8.910938 48 H 4.841597 7.608391 9.757159 3.495431 7.210179 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825694 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431500 22 C 3.914640 4.577172 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550336 7.042415 5.329560 3.583102 25 C 5.643705 3.476757 4.235513 6.570783 6.145168 26 C 6.169790 6.694210 8.339656 6.602530 4.730934 27 C 5.215048 5.789307 7.050701 5.375159 4.117687 28 C 7.360034 7.817301 9.441142 7.677037 5.977577 29 C 6.577040 7.055067 8.319623 6.646144 5.503325 30 C 7.541239 7.980820 9.438551 7.701962 6.306682 31 C 8.915674 9.301373 10.737038 9.008108 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764700 1.090007 2.830962 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153077 5.090501 3.427544 5.633996 6.465880 41 H 5.624069 5.718022 3.427586 5.387092 7.027504 42 H 5.095842 2.875903 3.927145 6.401562 5.615643 43 H 4.949361 5.456334 7.194786 5.796492 3.499361 44 H 6.491720 4.459672 5.035292 7.286221 6.982978 45 H 6.358114 6.878722 8.610584 6.908390 4.862727 46 H 4.558420 5.182143 6.200698 4.615527 3.706005 47 H 8.301082 8.724001 10.427179 8.651753 6.875910 48 H 7.039286 7.482024 8.566475 6.976517 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755283 4.310224 6.809759 4.518633 4.996294 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264699 9.168528 25 C 4.894753 4.354071 7.237856 5.569220 5.086679 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107864 7.575974 2.480669 9.411110 8.948722 28 C 10.321215 10.152111 3.780704 11.679792 11.530568 29 C 9.427928 8.743523 3.760706 10.714193 10.106068 30 C 10.462560 9.972276 4.273898 11.786864 11.347209 31 C 11.807381 11.189349 5.703207 13.117348 12.554716 32 H 2.738683 3.843873 4.309070 3.965702 4.809866 33 H 4.138443 4.493407 3.607651 5.471462 5.750348 34 H 2.893014 4.128593 4.767422 4.172085 5.124042 35 H 4.569123 3.844842 4.088380 5.589678 4.998902 36 H 3.378502 2.996093 5.344813 4.159300 3.841982 37 H 4.550115 4.626078 4.298220 5.510571 5.572313 38 H 4.027172 2.917033 4.923154 5.084975 4.237062 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797785 7.083152 4.371906 5.362610 43 H 7.574301 8.336877 2.219293 8.914749 9.587476 44 H 5.783226 4.907158 7.943571 6.353981 5.546863 45 H 9.253755 9.553593 2.745245 10.621335 10.892343 46 H 7.341411 6.612905 2.665625 8.600302 7.974770 47 H 11.254618 11.183734 4.657330 12.621729 12.560743 48 H 9.765436 8.823597 4.628496 10.997380 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792454 2.540160 9.803152 0.000000 25 C 2.088318 7.661290 5.630084 7.918548 0.000000 26 C 8.851362 3.032192 11.106274 1.402987 9.050889 27 C 7.930118 3.775241 9.758728 1.402679 7.698279 28 C 9.879643 4.415258 12.209357 2.425239 9.864257 29 C 9.060568 4.958140 10.992462 2.425382 8.634726 30 C 9.979911 5.222075 12.164126 2.803843 9.679831 31 C 11.201525 6.627850 13.434242 4.233172 10.750025 32 H 4.947333 4.214903 4.833764 5.688160 6.037778 33 H 3.205687 3.820980 6.133926 4.623982 3.869280 34 H 2.649134 4.593437 5.115245 6.025270 4.136433 35 H 6.397499 4.862029 5.743176 4.889225 6.516803 36 H 6.149959 5.780856 4.329907 6.392615 6.577043 37 H 7.006401 4.633982 5.940665 5.357948 7.590263 38 H 3.680800 5.665395 5.137789 5.606103 3.147281 39 H 4.697102 7.280221 3.374801 7.422252 4.300537 40 H 5.026391 8.506838 2.162106 9.978848 6.313527 41 H 5.784525 9.435141 2.144341 9.843349 5.558586 42 H 1.081200 6.936448 5.155693 8.182326 3.147902 43 H 7.607420 1.080565 9.819371 2.949653 8.467676 44 H 3.133651 8.481637 6.222722 8.482698 1.081334 45 H 9.022602 2.737008 11.352024 2.164310 9.449641 46 H 7.310026 4.035907 8.850450 2.145746 6.970496 47 H 10.742376 5.077364 13.201396 3.408886 10.787335 48 H 9.372549 5.899549 11.143890 3.409092 8.716772 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076997 7.516406 8.392070 33 H 5.716601 4.913680 6.811563 6.150933 7.004317 34 H 7.061200 6.471614 8.276087 7.777692 8.598586 35 H 6.222065 4.681310 7.161943 5.866648 7.015293 36 H 7.683696 6.360616 8.741681 7.599545 8.710861 37 H 6.510970 5.556080 7.609424 6.806591 7.744239 38 H 6.936633 5.244671 7.785586 6.317995 7.521595 39 H 8.811548 7.019152 9.696230 8.094246 9.382621 40 H 11.148400 10.234072 12.384021 11.564583 12.581123 41 H 11.224394 9.493888 12.157797 10.573604 11.867261 42 H 9.172636 8.482735 10.282002 9.669686 10.513960 43 H 2.926499 4.321261 4.262382 5.322711 5.304158 44 H 9.613581 8.111402 10.314265 8.924624 10.002795 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320162 3.263548 0.000000 34 H 9.958589 2.611846 1.780343 0.000000 35 H 8.257360 3.059554 4.242084 4.737530 0.000000 36 H 9.989859 2.501010 4.711166 4.534435 1.776647 37 H 9.054049 2.479002 4.849973 4.878903 1.774639 38 H 8.686705 4.034336 2.585392 3.458181 3.474124 39 H 10.530984 4.299394 4.528266 4.585514 3.528661 40 H 13.938373 4.494638 6.149186 4.652194 6.463429 41 H 13.012010 5.787591 6.604601 6.125180 5.557261 42 H 11.782210 4.908985 3.592256 2.550534 6.832419 43 H 6.639453 5.148673 4.663676 5.376068 5.918428 44 H 10.974800 6.969642 4.762683 5.188529 7.113233 45 H 4.582564 6.843821 5.922695 7.083069 6.687668 46 H 4.600573 5.566143 4.424537 5.963748 3.823663 47 H 2.673619 8.956555 7.701450 9.117115 8.181579 48 H 2.675608 8.044560 6.641008 8.301209 6.083910 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812334 0.000000 39 H 3.136410 4.685590 2.431613 0.000000 40 H 4.968740 6.161686 6.061819 4.950633 0.000000 41 H 4.505103 6.273833 4.788151 2.502344 4.298725 42 H 6.416384 7.182851 4.510510 5.360223 4.660051 43 H 6.816811 5.595018 6.660495 8.341606 9.345371 44 H 7.260883 8.336728 3.672706 4.689562 7.132959 45 H 7.995296 6.722505 7.465067 9.317522 11.187416 46 H 5.528192 4.943622 4.332841 5.999806 9.475951 47 H 9.728085 8.523262 8.816509 10.754357 13.287975 48 H 7.844777 7.220371 6.403127 8.068159 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831083 4.164493 9.289954 0.000000 45 H 11.663234 9.220824 2.266863 10.095177 0.000000 46 H 8.473810 7.927370 4.788895 7.359102 4.295808 47 H 13.209490 11.097326 4.713983 11.244211 2.455380 48 H 10.516995 10.071950 6.344095 8.886312 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705658710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1451 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000386 -0.000001620 -0.000000928 2 9 0.000000203 -0.000001107 -0.000000265 3 9 -0.000000058 0.000000421 -0.000000049 4 8 -0.000000146 0.000000680 0.000000273 5 7 -0.000000036 -0.000000279 0.000001096 6 7 0.000000116 -0.000000244 -0.000000638 7 7 -0.000000321 -0.000000030 0.000001616 8 7 -0.000000379 -0.000000598 0.000002241 9 7 -0.000000147 0.000001284 -0.000000038 10 6 -0.000000003 0.000000043 -0.000000014 11 6 0.000000067 -0.000000175 -0.000000767 12 6 -0.000000017 -0.000000524 0.000000566 13 6 -0.000000018 0.000000082 0.000000082 14 6 0.000000032 0.000000482 -0.000001206 15 6 0.000000077 -0.000000193 -0.000000730 16 6 0.000000151 -0.000000446 -0.000000189 17 6 -0.000000141 0.000000771 0.000000126 18 6 0.000000157 -0.000000525 -0.000000588 19 6 -0.000000000 -0.000000359 -0.000000210 20 6 -0.000000091 0.000000891 0.000000133 21 6 0.000000077 -0.000000943 0.000001849 22 6 0.000000181 -0.000000952 -0.000000835 23 6 -0.000000044 0.000000308 -0.000000007 24 6 0.000000048 -0.000000134 -0.000000536 25 6 0.000000187 0.000000031 0.000002315 26 6 0.000000096 -0.000000435 -0.000000660 27 6 -0.000000064 0.000000605 -0.000000246 28 6 0.000000066 -0.000000086 -0.000000573 29 6 -0.000000092 0.000001001 -0.000000159 30 6 -0.000000015 0.000000609 -0.000000236 31 6 -0.000000182 0.000000978 -0.000000121 32 1 0.000000133 -0.000000665 -0.000000908 33 1 0.000000004 -0.000000635 0.000000613 34 1 0.000000104 -0.000001126 0.000000419 35 1 -0.000000021 0.000000899 -0.000001063 36 1 0.000000015 0.000000640 -0.000001259 37 1 0.000000127 0.000000291 -0.000001786 38 1 -0.000000115 0.000000640 0.000000761 39 1 -0.000000200 0.000001200 0.000000284 40 1 0.000000134 -0.000000804 -0.000000276 41 1 -0.000000203 0.000001410 0.000000254 42 1 0.000000017 -0.000001391 0.000001562 43 1 0.000000254 -0.000001552 -0.000000915 44 1 -0.000000322 0.000000484 0.000002643 45 1 0.000000207 -0.000000992 -0.000000842 46 1 -0.000000107 0.000000900 -0.000000214 47 1 0.000000086 -0.000000371 -0.000000609 48 1 -0.000000204 0.000001536 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002643 RMS 0.000000725 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 0.000000045 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= -1.86D-11 DEPred=-4.17D-12 R= 4.47D+00 Trust test= 4.47D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.55379709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71126 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 -0.00000 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0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.106813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730747 2.573139 2 9 0 -3.567916 -1.090229 1.752934 3 9 0 -7.014347 -1.105433 -1.411754 4 8 0 -0.869917 0.259112 -1.274027 5 7 0 -2.106306 2.040719 0.703472 6 7 0 1.543501 -1.027872 0.242237 7 7 0 -1.797455 2.734071 -0.414099 8 7 0 -3.462429 3.760860 0.708578 9 7 0 8.630852 0.988213 -1.660695 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574980 0.260696 12 6 0 -1.417050 0.802586 1.005372 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529810 -0.933107 15 6 0 0.472515 -1.397057 0.874961 16 6 0 -3.968320 -0.881654 0.476792 17 6 0 -3.517374 -0.273638 -1.770356 18 6 0 2.644712 -0.978639 1.067319 19 6 0 -5.305811 -1.104435 0.193780 20 6 0 -4.851175 -0.484639 -2.105996 21 6 0 -3.101087 2.664949 1.355254 22 6 0 2.396621 -1.327553 2.372472 23 6 0 -5.725535 -0.896834 -1.112143 24 6 0 3.938126 -0.566814 0.502325 25 6 0 -2.640835 3.753588 -0.366403 26 6 0 5.121919 -0.609030 1.254139 27 6 0 3.997742 -0.117052 -0.824953 28 6 0 6.328524 -0.209978 0.703439 29 6 0 5.199907 0.283687 -1.386334 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652840 -1.196236 32 1 0 -1.537151 -2.017061 1.025095 33 1 0 -0.355839 1.022712 1.147671 34 1 0 -1.831620 0.413294 1.935265 35 1 0 -0.144043 -2.117023 -1.697059 36 1 0 -1.793262 -2.690976 -1.369752 37 1 0 -0.407323 -3.496456 -0.612075 38 1 0 -1.048423 1.217786 -1.335577 39 1 0 -2.809546 0.040308 -2.529203 40 1 0 -5.992639 -1.428037 0.966601 41 1 0 -5.212718 -0.335088 -3.117052 42 1 0 -3.517944 2.295167 2.281800 43 1 0 3.079460 -1.364553 3.209123 44 1 0 -2.653850 4.514879 -1.134225 45 1 0 5.107773 -0.963890 2.279540 46 1 0 3.082822 -0.086423 -1.406052 47 1 0 7.238785 -0.247503 1.292386 48 1 0 5.236059 0.631766 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083350 3.611165 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127295 4.790624 7 N 5.942571 4.738758 6.553859 2.779429 1.350959 8 N 7.164032 4.963353 6.386919 4.786865 2.190429 9 N 9.355744 12.836772 15.786627 9.536546 11.044619 10 C 3.867718 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680113 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113988 6.389280 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027073 4.300934 16 C 5.226468 1.353649 3.590956 3.737220 3.472570 17 C 6.256464 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400744 5.641017 19 C 6.530438 2.334832 2.344533 4.867328 4.515376 20 C 7.399081 4.111548 2.355137 4.134701 4.669566 21 C 5.965358 3.804924 6.098009 4.204676 1.343158 22 C 1.713465 6.001321 10.145740 5.146333 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191807 6.585958 25 C 7.083213 5.367833 6.620457 4.021355 2.089085 26 C 4.708440 8.717430 12.435528 6.561052 7.718267 27 C 4.974109 8.051817 11.071917 4.902782 6.652177 28 C 6.082935 9.990786 13.539132 7.479838 8.729948 29 C 6.292519 9.413680 12.293019 6.070913 7.799692 30 C 6.769715 10.309803 13.480322 7.274465 8.771645 31 C 8.195134 11.699471 14.739940 8.498160 10.005599 32 H 2.771164 2.347929 6.063742 3.303352 4.110105 33 H 3.289655 3.892082 7.444151 2.590750 2.073110 34 H 3.410944 2.304029 6.353717 3.353833 2.059437 35 H 4.378512 4.967863 6.950237 2.520291 5.186506 36 H 4.785719 3.932297 5.456688 3.092693 5.175442 37 H 3.819358 4.623045 7.071722 3.841415 5.939488 38 H 5.213689 4.605831 6.402766 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320668 3.866055 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869578 3.426822 6.118109 4.878675 2.132741 43 H 2.448619 6.810532 11.104260 6.191325 6.690765 44 H 8.018336 6.370905 7.118909 4.616656 3.130239 45 H 4.440945 8.692574 12.672469 7.060903 7.972114 46 H 4.900066 7.430958 10.148460 3.970009 5.991817 47 H 6.784565 10.849289 14.532728 8.520222 9.639165 48 H 7.115454 9.891030 12.413434 6.222515 8.099972 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646672 12.631250 0.000000 10 C 3.225519 2.977054 4.497122 10.368718 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397246 1.547147 13 C 4.669055 3.428181 4.405819 11.816216 1.535060 14 C 3.024785 5.381840 7.023775 10.095919 2.552081 15 C 1.297555 4.886784 6.489652 8.870035 2.556955 16 C 5.518747 4.310430 4.675745 12.915277 2.578404 17 C 5.498350 3.720735 4.735537 12.214078 2.547520 18 C 1.376899 5.975924 7.738780 6.866181 4.436944 19 C 6.849912 5.235667 5.228209 14.214389 3.868260 20 C 6.833826 4.748454 5.279650 13.569549 3.843523 21 C 6.037213 2.198828 1.322792 12.228892 3.601931 22 C 2.314201 6.469316 7.936558 7.777843 4.815228 23 C 7.395296 5.394492 5.489152 14.490002 4.333707 24 C 2.452437 6.680761 8.575518 5.396151 5.542292 25 C 6.382905 1.324001 1.353016 11.677903 4.126075 26 C 3.742252 7.863656 9.648037 4.833224 6.833451 27 C 2.826975 6.471632 8.546582 4.835885 5.595184 28 C 4.876280 8.714807 10.565526 3.510769 7.929399 29 C 4.212094 7.477480 9.566371 3.513262 6.886447 30 C 5.070274 8.547299 10.533277 2.592311 7.958393 31 C 6.465507 9.675143 11.665370 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144468 33 H 2.938060 2.728760 4.164272 9.415345 2.158745 34 H 4.041626 3.302527 3.920523 11.078121 2.193748 35 H 2.791939 5.283263 7.165771 9.308200 2.826724 36 H 4.061824 5.508578 6.980814 11.058175 2.766534 37 H 3.260287 6.386794 7.984137 10.143987 3.501833 38 H 3.774990 1.925952 4.058721 9.687454 1.934130 39 H 5.269811 3.571323 4.975137 11.512408 2.705360 40 H 7.581441 6.068694 5.778685 15.052822 4.731482 41 H 7.577022 5.328199 5.871605 13.982723 4.713250 42 H 6.389103 3.228093 2.150899 12.839184 4.010022 43 H 3.357817 7.328762 8.678646 7.750392 5.835051 44 H 7.087629 2.103157 2.149015 11.834654 4.960986 45 H 4.105938 8.283283 9.911586 5.634558 7.129693 46 H 2.443909 5.723309 7.881216 5.656883 4.807876 47 H 5.843632 9.667239 11.442193 3.490778 8.910947 48 H 4.841600 7.608331 9.757092 3.495431 7.210162 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836064 4.488340 17 C 3.566566 3.643389 1.396974 3.626593 4.917214 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441057 4.406571 2.451568 4.854416 5.825693 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431502 22 C 3.914640 4.577177 6.193039 4.755843 2.439171 23 C 5.071928 5.092635 2.798781 5.188200 6.527988 24 C 4.938430 5.550336 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235516 6.570782 6.145167 26 C 6.169788 6.694227 8.339661 6.602520 4.730932 27 C 5.215050 5.789283 7.050692 5.375175 4.117687 28 C 7.360033 7.817312 9.441144 7.677030 5.977576 29 C 6.577042 7.055044 8.319614 6.646159 5.503326 30 C 7.541239 7.980814 9.438547 7.701966 6.306681 31 C 8.915675 9.301365 10.737034 9.008113 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764701 1.090007 2.830960 4.236135 3.116192 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942295 40 H 5.153075 5.090501 3.427544 5.633993 6.465878 41 H 5.624069 5.718021 3.427586 5.387091 7.027504 42 H 5.095844 2.875903 3.927146 6.401563 5.615646 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035295 7.286219 6.982977 45 H 6.358109 6.878754 8.610593 6.908369 4.862724 46 H 4.558423 5.182100 6.200682 4.615558 3.706007 47 H 8.301080 8.724021 10.427185 8.651741 6.875908 48 H 7.039289 7.481988 8.566461 6.976541 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755287 4.310224 6.809761 4.518638 4.996295 22 C 6.656193 7.297199 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894759 4.354074 7.237854 5.569228 5.086685 26 C 9.127488 9.159555 2.511587 10.493205 10.524666 27 C 8.107855 7.575967 2.480669 9.411103 8.948717 28 C 10.321217 10.152114 3.780704 11.679793 11.530570 29 C 9.427919 8.743516 3.760706 10.714186 10.106062 30 C 10.462556 9.972275 4.273898 11.786861 11.347208 31 C 11.807376 11.189346 5.703207 13.117345 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809865 33 H 4.138443 4.493407 3.607654 5.471461 5.750348 34 H 2.893012 4.128592 4.767426 4.172083 5.124040 35 H 4.569120 3.844841 4.088381 5.589675 4.998900 36 H 3.378499 2.996093 5.344813 4.159297 3.841980 37 H 4.550113 4.626077 4.298219 5.510568 5.572312 38 H 4.027174 2.917036 4.923153 5.084978 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681451 4.797784 7.083156 4.371909 5.362609 43 H 7.574301 8.336878 2.219292 8.914748 9.587477 44 H 5.783232 4.907161 7.943569 6.353990 5.546869 45 H 9.253763 9.553600 2.745244 10.621341 10.892348 46 H 7.341396 6.612893 2.665625 8.600290 7.974761 47 H 11.254623 11.183739 4.657330 12.621733 12.560747 48 H 9.765423 8.823587 4.628496 10.997369 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792452 2.540159 9.803150 0.000000 25 C 2.088318 7.661292 5.630092 7.918541 0.000000 26 C 8.851384 3.032193 11.106277 1.402987 9.050909 27 C 7.930083 3.775239 9.758722 1.402678 7.698235 28 C 9.879658 4.415258 12.209359 2.425239 9.864270 29 C 9.060531 4.958138 10.992456 2.425382 8.634681 30 C 9.979899 5.222074 12.164124 2.803842 9.679813 31 C 11.201510 6.627848 13.434239 4.233171 10.750003 32 H 4.947335 4.214904 4.833762 5.688160 6.037780 33 H 3.205686 3.820984 6.133926 4.623981 3.869278 34 H 2.649134 4.593443 5.115242 6.025271 4.136432 35 H 6.397498 4.862029 5.743173 4.889227 6.516800 36 H 6.149960 5.780856 4.329905 6.392616 6.577044 37 H 7.006402 4.633980 5.940663 5.357949 7.590262 38 H 3.680800 5.665396 5.137793 5.606099 3.147279 39 H 4.697100 7.280223 3.374801 7.422253 4.300537 40 H 5.026397 8.506837 2.162106 9.978846 6.313536 41 H 5.784525 9.435142 2.144341 9.843349 5.558590 42 H 1.081201 6.936455 5.155694 8.182325 3.147903 43 H 7.607423 1.080565 9.819370 2.949652 8.467675 44 H 3.133651 8.481638 6.222731 8.482691 1.081334 45 H 9.022647 2.737011 11.352029 2.164309 9.449685 46 H 7.309966 4.035904 8.850441 2.145746 6.970424 47 H 10.742406 5.077365 13.201400 3.408886 10.787363 48 H 9.372492 5.899546 11.143881 3.409092 8.716702 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392071 33 H 5.716621 4.913652 6.811577 6.150907 7.004310 34 H 7.061217 6.471594 8.276099 7.777672 8.598581 35 H 6.222055 4.681329 7.161936 5.866665 7.015297 36 H 7.683686 6.360631 8.741675 7.599560 8.710865 37 H 6.510953 5.556104 7.609412 6.806614 7.744245 38 H 6.936642 5.244646 7.785592 6.317970 7.521586 39 H 8.811553 7.019146 9.696233 8.094240 9.382620 40 H 11.148402 10.234065 12.384022 11.564576 12.581119 41 H 11.224397 9.493884 12.157798 10.573600 11.867260 42 H 9.172660 8.482703 10.282019 9.669653 10.513951 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613600 8.111357 10.314277 8.924575 10.002775 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263548 0.000000 34 H 9.958583 2.611847 1.780343 0.000000 35 H 8.257366 3.059553 4.242084 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849973 4.878904 1.774639 38 H 8.686694 4.034336 2.585391 3.458180 3.474122 39 H 10.530982 4.299394 4.528267 4.585513 3.528661 40 H 13.938369 4.494635 6.149185 4.652192 6.463426 41 H 13.012009 5.787590 6.604601 6.125177 5.557260 42 H 11.782197 4.908988 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663678 5.376073 5.918429 44 H 10.974776 6.969643 4.762681 5.188528 7.113229 45 H 4.582564 6.843816 5.922733 7.083102 6.687647 46 H 4.600573 5.566147 4.424486 5.963711 3.823699 47 H 2.673619 8.956552 7.701474 9.117137 8.181566 48 H 2.675608 8.044564 6.640968 8.301178 6.083937 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136411 4.685590 2.431616 0.000000 40 H 4.968736 6.161683 6.061822 4.950633 0.000000 41 H 4.505102 6.273833 4.788155 2.502344 4.298725 42 H 6.416384 7.182853 4.510510 5.360221 4.660055 43 H 6.816811 5.595018 6.660494 8.341607 9.345369 44 H 7.260884 8.336727 3.672704 4.689562 7.132968 45 H 7.995276 6.722471 7.465087 9.317530 11.187421 46 H 5.528219 4.943666 4.332795 5.999794 9.475939 47 H 9.728073 8.523240 8.816522 10.754363 13.287979 48 H 7.844801 7.220407 6.403089 8.068149 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831088 4.164493 9.289953 0.000000 45 H 11.663238 9.220870 2.266871 10.095221 0.000000 46 H 8.473803 7.927316 4.788890 7.359027 4.295808 47 H 13.209493 11.097356 4.713985 11.244240 2.455381 48 H 10.516989 10.071898 6.344090 8.886235 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705738750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2434 778. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3546. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1476 492. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000088 -0.000000947 -0.000000911 2 9 0.000000125 -0.000001119 -0.000000288 3 9 -0.000000048 0.000000410 -0.000000041 4 8 -0.000000041 0.000000573 0.000000231 5 7 -0.000000015 -0.000000678 0.000001453 6 7 -0.000000019 0.000000208 -0.000000559 7 7 -0.000000020 0.000000325 0.000001794 8 7 0.000000151 -0.000000409 0.000002420 9 7 -0.000000171 0.000001289 -0.000000037 10 6 -0.000000015 -0.000000065 0.000000125 11 6 0.000000094 -0.000000199 -0.000000680 12 6 0.000000086 -0.000000707 0.000000617 13 6 -0.000000020 0.000000125 -0.000000112 14 6 0.000000070 0.000000400 -0.000001306 15 6 0.000000212 -0.000000845 -0.000000740 16 6 -0.000000017 -0.000000439 -0.000000083 17 6 -0.000000079 0.000000772 0.000000205 18 6 0.000000051 -0.000000367 -0.000000736 19 6 0.000000136 -0.000000365 -0.000000102 20 6 -0.000000169 0.000000890 0.000000138 21 6 -0.000000140 -0.000000925 0.000001500 22 6 0.000000291 -0.000001473 -0.000000840 23 6 -0.000000026 0.000000336 -0.000000057 24 6 0.000000070 -0.000000035 -0.000000522 25 6 -0.000000648 0.000000064 0.000002035 26 6 0.000000161 -0.000000447 -0.000000606 27 6 -0.000000032 0.000000656 -0.000000402 28 6 0.000000040 -0.000000089 -0.000000461 29 6 -0.000000117 0.000000940 -0.000000151 30 6 -0.000000047 0.000000668 -0.000000356 31 6 -0.000000162 0.000000946 -0.000000111 32 1 0.000000218 -0.000000571 -0.000000929 33 1 0.000000054 -0.000000656 0.000000629 34 1 0.000000134 -0.000001125 0.000000364 35 1 -0.000000029 0.000000880 -0.000001079 36 1 0.000000045 0.000000638 -0.000001257 37 1 0.000000102 0.000000309 -0.000001790 38 1 -0.000000217 0.000000657 0.000000789 39 1 -0.000000169 0.000001220 0.000000257 40 1 0.000000127 -0.000000807 -0.000000297 41 1 -0.000000215 0.000001413 0.000000220 42 1 0.000000096 -0.000001364 0.000001466 43 1 0.000000332 -0.000001616 -0.000000871 44 1 -0.000000275 0.000000481 0.000002656 45 1 0.000000200 -0.000000983 -0.000000803 46 1 -0.000000081 0.000000875 -0.000000210 47 1 0.000000105 -0.000000359 -0.000000571 48 1 -0.000000217 0.000001512 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000727 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 0.000000057 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= 1.77D-11 DEPred=-1.11D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.19468770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -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 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.356842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730741 2.573136 2 9 0 -3.567918 -1.090232 1.752931 3 9 0 -7.014347 -1.105425 -1.411759 4 8 0 -0.869918 0.259117 -1.274026 5 7 0 -2.106306 2.040716 0.703482 6 7 0 1.543501 -1.027868 0.242234 7 7 0 -1.797460 2.734074 -0.414086 8 7 0 -3.462433 3.760855 0.708598 9 7 0 8.630857 0.988198 -1.660698 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890258 -1.574980 0.260690 12 6 0 -1.417049 0.802582 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804277 -2.529806 -0.933116 15 6 0 0.472516 -1.397057 0.874957 16 6 0 -3.968321 -0.881653 0.476790 17 6 0 -3.517373 -0.273632 -1.770357 18 6 0 2.644711 -0.978636 1.067317 19 6 0 -5.305813 -1.104432 0.193776 20 6 0 -4.851175 -0.484631 -2.105998 21 6 0 -3.101089 2.664941 1.355268 22 6 0 2.396621 -1.327556 2.372469 23 6 0 -5.725535 -0.896828 -1.112147 24 6 0 3.938126 -0.566812 0.502324 25 6 0 -2.640844 3.753587 -0.366386 26 6 0 5.121913 -0.608991 1.254151 27 6 0 3.997751 -0.117088 -0.824967 28 6 0 6.328519 -0.209943 0.703450 29 6 0 5.199917 0.283646 -1.386349 30 6 0 6.375434 0.240841 -0.624070 31 6 0 7.618765 0.652829 -1.196239 32 1 0 -1.537150 -2.017064 1.025088 33 1 0 -0.355838 1.022708 1.147673 34 1 0 -1.831616 0.413285 1.935267 35 1 0 -0.144039 -2.117017 -1.697066 36 1 0 -1.793259 -2.690971 -1.369763 37 1 0 -0.407321 -3.496454 -0.612086 38 1 0 -1.048427 1.217791 -1.335574 39 1 0 -2.809545 0.040315 -2.529203 40 1 0 -5.992641 -1.428036 0.966596 41 1 0 -5.212717 -0.335078 -3.117054 42 1 0 -3.517942 2.295155 2.281814 43 1 0 3.079460 -1.364562 3.209118 44 1 0 -2.653861 4.514881 -1.134204 45 1 0 5.107760 -0.963817 2.279564 46 1 0 3.082836 -0.086487 -1.406076 47 1 0 7.238773 -0.247440 1.292408 48 1 0 5.236075 0.631693 -2.413293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622011 4.273455 6.295630 0.000000 5 N 5.083338 3.611161 6.201718 2.934841 0.000000 6 N 2.562674 5.330357 8.716563 3.127293 4.790621 7 N 5.942561 4.738755 6.553855 2.779432 1.350959 8 N 7.164018 4.963346 6.386916 4.786868 2.190430 9 N 9.355744 12.836777 15.786629 9.536550 11.044629 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103486 6.365692 2.391585 3.840324 12 C 3.680101 2.961050 6.388488 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917428 14 C 3.915050 4.113993 6.389283 2.810449 5.026272 15 C 1.751724 4.146093 7.833724 3.027073 4.300931 16 C 5.226466 1.353649 3.590956 3.737221 3.472568 17 C 6.256460 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251343 9.972928 4.400743 5.641013 19 C 6.530436 2.334832 2.344533 4.867327 4.515373 20 C 7.399078 4.111548 2.355137 4.134700 4.669567 21 C 5.965343 3.804916 6.098007 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146332 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627496 11.131509 5.191807 6.585957 25 C 7.083203 5.367826 6.620448 4.021357 2.089086 26 C 4.708440 8.717427 12.435527 6.561046 7.718247 27 C 4.974110 8.051827 11.071921 4.902793 6.652202 28 C 6.082935 9.990785 13.539131 7.479834 8.729933 29 C 6.292520 9.413690 12.293023 6.070923 7.799717 30 C 6.769716 10.309807 13.480323 7.274468 8.771651 31 C 8.195134 11.699476 14.739942 8.498164 10.005607 32 H 2.771163 2.347934 6.063745 3.303351 4.110103 33 H 3.289643 3.892083 7.444152 2.590748 2.073110 34 H 3.410929 2.304030 6.353721 3.353833 2.059436 35 H 4.378514 4.967868 6.950241 2.520293 5.186508 36 H 4.785722 3.932302 5.456692 3.092693 5.175443 37 H 3.819365 4.623049 7.071725 3.841416 5.939488 38 H 5.213684 4.605829 6.402760 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320667 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354727 5.195418 2.597564 4.754968 5.467236 42 H 5.869561 3.426814 6.118110 4.878676 2.132741 43 H 2.448619 6.810534 11.104261 6.191325 6.690763 44 H 8.018326 6.370898 7.118899 4.616658 3.130240 45 H 4.440945 8.692567 12.672466 7.060892 7.972076 46 H 4.900067 7.430973 10.148467 3.970030 5.991863 47 H 6.784564 10.849284 14.532725 8.520214 9.639139 48 H 7.115455 9.891044 12.413440 6.222531 8.100013 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646686 12.631265 0.000000 10 C 3.225518 2.977056 4.497123 10.368722 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397251 1.547147 13 C 4.669055 3.428181 4.405818 11.816219 1.535060 14 C 3.024786 5.381843 7.023777 10.095914 2.552082 15 C 1.297555 4.886785 6.489650 8.870035 2.556954 16 C 5.518748 4.310426 4.675739 12.915281 2.578405 17 C 5.498349 3.720735 4.735539 12.214080 2.547520 18 C 1.376898 5.975923 7.738776 6.866181 4.436943 19 C 6.849913 5.235662 5.228203 14.214392 3.868260 20 C 6.833826 4.748453 5.279651 13.569550 3.843523 21 C 6.037209 2.198828 1.322792 12.228903 3.601931 22 C 2.314201 6.469315 7.936554 7.777844 4.815226 23 C 7.395296 5.394489 5.489149 14.490004 4.333707 24 C 2.452437 6.680763 8.575519 5.396151 5.542292 25 C 6.382905 1.324002 1.353016 11.677922 4.126075 26 C 3.742254 7.863639 9.648014 4.833224 6.833445 27 C 2.826973 6.471663 8.546614 4.835884 5.595193 28 C 4.876281 8.714794 10.565509 3.510769 7.929394 29 C 4.212093 7.477511 9.566404 3.513262 6.886456 30 C 5.070274 8.547309 10.533286 2.592311 7.958396 31 C 6.465507 9.675155 11.665383 1.162981 9.275067 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938055 2.728761 4.164273 9.415350 2.158745 34 H 4.041621 3.302527 3.920523 11.078124 2.193748 35 H 2.791939 5.283268 7.165775 9.308195 2.826726 36 H 4.061824 5.508580 6.980816 11.058170 2.766534 37 H 3.260290 6.386796 7.984137 10.143981 3.501834 38 H 3.774990 1.925955 4.058723 9.687464 1.934129 39 H 5.269809 3.571326 4.975142 11.512410 2.705359 40 H 7.581443 6.068689 5.778677 15.052826 4.731482 41 H 7.577021 5.328199 5.871607 13.982724 4.713250 42 H 6.389097 3.228093 2.150898 12.839192 4.010022 43 H 3.357817 7.328763 8.678644 7.750394 5.835051 44 H 7.087630 2.103157 2.149015 11.834676 4.960986 45 H 4.105942 8.283248 9.911542 5.634558 7.129682 46 H 2.443906 5.723364 7.881271 5.656882 4.807893 47 H 5.843634 9.667215 11.442162 3.490778 8.910939 48 H 4.841598 7.608380 9.757146 3.495431 7.210176 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162574 3.102425 1.395453 3.836068 4.488342 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435591 5.908065 4.278245 2.220476 19 C 4.441060 4.406572 2.451568 4.854421 5.825694 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622749 6.123516 5.431499 22 C 3.914640 4.577172 6.193038 4.755843 2.439171 23 C 5.071930 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550334 7.042414 5.329561 3.583102 25 C 5.643705 3.476757 4.235513 6.570784 6.145167 26 C 6.169789 6.694210 8.339656 6.602529 4.730933 27 C 5.215049 5.789301 7.050700 5.375163 4.117687 28 C 7.360034 7.817300 9.441141 7.677036 5.977577 29 C 6.577041 7.055061 8.319622 6.646147 5.503325 30 C 7.541239 7.980816 9.438550 7.701963 6.306682 31 C 8.915674 9.301369 10.737037 9.008109 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572121 34 H 2.764699 1.090007 2.830962 4.236134 3.116187 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942293 40 H 5.153078 5.090501 3.427544 5.633998 6.465881 41 H 5.624069 5.718023 3.427586 5.387092 7.027504 42 H 5.095842 2.875903 3.927146 6.401562 5.615641 43 H 4.949361 5.456335 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035292 7.286221 6.982978 45 H 6.358113 6.878725 8.610585 6.908387 4.862726 46 H 4.558421 5.182134 6.200696 4.615533 3.706006 47 H 8.301082 8.724001 10.427180 8.651752 6.875909 48 H 7.039287 7.482016 8.566473 6.976522 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755282 4.310225 6.809757 4.518633 4.996296 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264699 9.168528 25 C 4.894751 4.354071 7.237854 5.569218 5.086679 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107863 7.575973 2.480669 9.411109 8.948721 28 C 10.321215 10.152111 3.780704 11.679792 11.530568 29 C 9.427927 8.743522 3.760706 10.714192 10.106067 30 C 10.462559 9.972276 4.273898 11.786863 11.347209 31 C 11.807380 11.189348 5.703207 13.117348 12.554715 32 H 2.738683 3.843873 4.309069 3.965702 4.809866 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893014 4.128594 4.767420 4.172085 5.124042 35 H 4.569125 3.844844 4.088380 5.589679 4.998903 36 H 3.378504 2.996093 5.344813 4.159302 3.841982 37 H 4.550116 4.626078 4.298221 5.510572 5.572314 38 H 4.027171 2.917032 4.923154 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797787 7.083149 4.371907 5.362612 43 H 7.574302 8.336877 2.219293 8.914749 9.587477 44 H 5.783224 4.907158 7.943570 6.353980 5.546863 45 H 9.253756 9.553593 2.745245 10.621336 10.892344 46 H 7.341409 6.612903 2.665625 8.600300 7.974769 47 H 11.254618 11.183734 4.657330 12.621730 12.560743 48 H 9.765434 8.823596 4.628496 10.997379 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792451 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630083 7.918545 0.000000 26 C 8.851362 3.032191 11.106275 1.402987 9.050891 27 C 7.930109 3.775241 9.758727 1.402679 7.698270 28 C 9.879641 4.415258 12.209357 2.425239 9.864258 29 C 9.060559 4.958140 10.992461 2.425382 8.634718 30 C 9.979905 5.222074 12.164125 2.803843 9.679827 31 C 11.201520 6.627849 13.434241 4.233171 10.750020 32 H 4.947332 4.214903 4.833764 5.688160 6.037778 33 H 3.205687 3.820980 6.133927 4.623978 3.869281 34 H 2.649134 4.593437 5.115245 6.025267 4.136433 35 H 6.397500 4.862028 5.743177 4.889226 6.516804 36 H 6.149960 5.780856 4.329909 6.392616 6.577043 37 H 7.006401 4.633981 5.940666 5.357950 7.590263 38 H 3.680801 5.665397 5.137788 5.606103 3.147281 39 H 4.697103 7.280221 3.374801 7.422252 4.300538 40 H 5.026391 8.506838 2.162106 9.978848 6.313526 41 H 5.784527 9.435141 2.144341 9.843349 5.558586 42 H 1.081200 6.936447 5.155695 8.182322 3.147902 43 H 7.607420 1.080565 9.819371 2.949652 8.467678 44 H 3.133651 8.481639 6.222721 8.482696 1.081334 45 H 9.022605 2.737008 11.352025 2.164310 9.449646 46 H 7.310014 4.035907 8.850449 2.145746 6.970483 47 H 10.742377 5.077364 13.201397 3.408886 10.787338 48 H 9.372537 5.899549 11.143889 3.409092 8.716760 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716601 4.913672 6.811562 6.150926 7.004313 34 H 7.061199 6.471608 8.276085 7.777686 8.598582 35 H 6.222063 4.681314 7.161942 5.866651 7.015293 36 H 7.683695 6.360619 8.741681 7.599548 8.710862 37 H 6.510969 5.556086 7.609424 6.806597 7.744242 38 H 6.936635 5.244667 7.785587 6.317991 7.521594 39 H 8.811548 7.019150 9.696230 8.094245 9.382621 40 H 11.148401 10.234072 12.384021 11.564582 12.581123 41 H 11.224394 9.493887 12.157797 10.573604 11.867261 42 H 9.172635 8.482726 10.282000 9.669677 10.513954 43 H 2.926499 4.321261 4.262382 5.322711 5.304158 44 H 9.613583 8.111394 10.314266 8.924616 10.002791 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263547 0.000000 34 H 9.958585 2.611845 1.780343 0.000000 35 H 8.257361 3.059554 4.242083 4.737530 0.000000 36 H 9.989860 2.501011 4.711165 4.534435 1.776647 37 H 9.054051 2.479002 4.849972 4.878902 1.774639 38 H 8.686703 4.034336 2.585392 3.458181 3.474124 39 H 10.530983 4.299394 4.528266 4.585515 3.528662 40 H 13.938373 4.494639 6.149186 4.652195 6.463431 41 H 13.012010 5.787591 6.604601 6.125180 5.557262 42 H 11.782203 4.908984 3.592255 2.550534 6.832420 43 H 6.639452 5.148673 4.663677 5.376068 5.918427 44 H 10.974796 6.969641 4.762683 5.188529 7.113234 45 H 4.582564 6.843820 5.922698 7.083071 6.687664 46 H 4.600573 5.566144 4.424525 5.963739 3.823670 47 H 2.673619 8.956554 7.701450 9.117115 8.181576 48 H 2.675608 8.044561 6.640999 8.301201 6.083915 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812334 0.000000 39 H 3.136409 4.685590 2.431612 0.000000 40 H 4.968742 6.161688 6.061818 4.950633 0.000000 41 H 4.505103 6.273834 4.788150 2.502344 4.298725 42 H 6.416385 7.182851 4.510511 5.360225 4.660052 43 H 6.816810 5.595017 6.660497 8.341606 9.345371 44 H 7.260884 8.336729 3.672706 4.689563 7.132957 45 H 7.995293 6.722501 7.465070 9.317523 11.187417 46 H 5.528196 4.943632 4.332834 5.999804 9.475949 47 H 9.728083 8.523260 8.816512 10.754357 13.287976 48 H 7.844781 7.220379 6.403121 8.068157 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831083 4.164493 9.289956 0.000000 45 H 11.663234 9.220826 2.266863 10.095183 0.000000 46 H 8.473809 7.927359 4.788894 7.359090 4.295808 47 H 13.209490 11.097325 4.713982 11.244215 2.455380 48 H 10.516995 10.071939 6.344095 8.886300 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706798391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2555 978. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000475 -0.000001926 -0.000000990 2 9 0.000000225 -0.000001102 -0.000000275 3 9 -0.000000044 0.000000429 -0.000000053 4 8 -0.000000133 0.000000665 0.000000272 5 7 0.000000013 -0.000000281 0.000001128 6 7 0.000000102 -0.000000447 -0.000000651 7 7 -0.000000382 -0.000000137 0.000001327 8 7 -0.000000464 -0.000000826 0.000002035 9 7 -0.000000176 0.000001271 -0.000000021 10 6 0.000000009 0.000000044 -0.000000067 11 6 0.000000099 -0.000000179 -0.000000762 12 6 -0.000000023 -0.000000541 0.000000535 13 6 0.000000002 0.000000080 0.000000202 14 6 0.000000017 0.000000520 -0.000001146 15 6 -0.000000003 0.000000099 -0.000000720 16 6 0.000000151 -0.000000466 -0.000000189 17 6 -0.000000174 0.000000778 0.000000054 18 6 0.000000270 -0.000000595 -0.000000580 19 6 -0.000000027 -0.000000351 -0.000000260 20 6 -0.000000104 0.000000888 0.000000118 21 6 0.000000017 -0.000000691 0.000001917 22 6 0.000000118 -0.000000719 -0.000000789 23 6 -0.000000058 0.000000288 0.000000057 24 6 0.000000012 -0.000000171 -0.000000567 25 6 0.000000337 0.000000191 0.000002651 26 6 0.000000089 -0.000000422 -0.000000661 27 6 -0.000000069 0.000000584 -0.000000205 28 6 0.000000082 -0.000000082 -0.000000601 29 6 -0.000000112 0.000001011 -0.000000158 30 6 -0.000000069 0.000000567 -0.000000170 31 6 -0.000000064 0.000001029 -0.000000180 32 1 0.000000109 -0.000000686 -0.000000921 33 1 0.000000008 -0.000000606 0.000000602 34 1 0.000000079 -0.000001117 0.000000455 35 1 -0.000000015 0.000000905 -0.000001069 36 1 -0.000000001 0.000000641 -0.000001263 37 1 0.000000130 0.000000293 -0.000001792 38 1 -0.000000108 0.000000686 0.000000763 39 1 -0.000000191 0.000001202 0.000000270 40 1 0.000000149 -0.000000799 -0.000000278 41 1 -0.000000197 0.000001412 0.000000256 42 1 0.000000005 -0.000001428 0.000001615 43 1 0.000000250 -0.000001523 -0.000000906 44 1 -0.000000314 0.000000431 0.000002656 45 1 0.000000208 -0.000000987 -0.000000832 46 1 -0.000000118 0.000000895 -0.000000223 47 1 0.000000090 -0.000000363 -0.000000609 48 1 -0.000000196 0.000001534 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000073 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= 3.14D-11 DEPred=-1.36D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.21116380D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 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0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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=-2.106995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730751 2.573138 2 9 0 -3.567915 -1.090230 1.752933 3 9 0 -7.014346 -1.105432 -1.411755 4 8 0 -0.869916 0.259115 -1.274025 5 7 0 -2.106308 2.040719 0.703474 6 7 0 1.543502 -1.027873 0.242236 7 7 0 -1.797458 2.734072 -0.414096 8 7 0 -3.462435 3.760857 0.708579 9 7 0 8.630853 0.988210 -1.660696 10 6 0 -1.555182 -0.221017 -0.146503 11 6 0 -0.890259 -1.574978 0.260695 12 6 0 -1.417051 0.802587 1.005374 13 6 0 -3.035682 -0.462143 -0.472676 14 6 0 -0.804279 -2.529807 -0.933108 15 6 0 0.472516 -1.397057 0.874961 16 6 0 -3.968319 -0.881654 0.476792 17 6 0 -3.517373 -0.273636 -1.770356 18 6 0 2.644713 -0.978640 1.067319 19 6 0 -5.305811 -1.104435 0.193779 20 6 0 -4.851174 -0.484638 -2.105996 21 6 0 -3.101092 2.664947 1.355256 22 6 0 2.396622 -1.327552 2.372472 23 6 0 -5.725534 -0.896834 -1.112144 24 6 0 3.938127 -0.566816 0.502325 25 6 0 -2.640838 3.753588 -0.366400 26 6 0 5.121919 -0.609024 1.254141 27 6 0 3.997745 -0.117061 -0.824956 28 6 0 6.328524 -0.209972 0.703440 29 6 0 5.199910 0.283678 -1.386337 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618762 0.652838 -1.196237 32 1 0 -1.537151 -2.017061 1.025095 33 1 0 -0.355840 1.022714 1.147673 34 1 0 -1.831620 0.413294 1.935266 35 1 0 -0.144043 -2.117019 -1.697060 36 1 0 -1.793262 -2.690973 -1.369753 37 1 0 -0.407323 -3.496454 -0.612078 38 1 0 -1.048422 1.217789 -1.335574 39 1 0 -2.809545 0.040311 -2.529203 40 1 0 -5.992639 -1.428038 0.966600 41 1 0 -5.212717 -0.335086 -3.117052 42 1 0 -3.517949 2.295163 2.281800 43 1 0 3.079461 -1.364552 3.209123 44 1 0 -2.653854 4.514879 -1.134221 45 1 0 5.107772 -0.963878 2.279544 46 1 0 3.082825 -0.086437 -1.406057 47 1 0 7.238784 -0.247492 1.292389 48 1 0 5.236063 0.631751 -2.413273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622017 4.273454 6.295632 0.000000 5 N 5.083355 3.611164 6.201718 2.934840 0.000000 6 N 2.562673 5.330355 8.716563 3.127295 4.790628 7 N 5.942575 4.738757 6.553857 2.779429 1.350959 8 N 7.164037 4.963350 6.386913 4.786864 2.190429 9 N 9.355744 12.836773 15.786627 9.536546 11.044623 10 C 3.867719 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680116 2.961050 6.388486 2.406321 1.448858 13 C 5.016757 2.372994 4.138292 2.419280 2.917428 14 C 3.915045 4.113986 6.389278 2.810448 5.026270 15 C 1.751724 4.146090 7.833723 3.027073 4.300935 16 C 5.226469 1.353649 3.590956 3.737221 3.472569 17 C 6.256465 3.617036 3.612382 2.745760 3.669766 18 C 2.539318 6.251341 9.972929 4.400744 5.641020 19 C 6.530439 2.334833 2.344533 4.867328 4.515374 20 C 7.399082 4.111548 2.355137 4.134702 4.669566 21 C 5.965363 3.804921 6.098005 4.204675 1.343158 22 C 1.713465 6.001321 10.145740 5.146332 5.865764 23 C 7.491588 3.591850 1.339521 4.993941 5.002448 24 C 3.981113 7.627494 11.131508 5.191807 6.585962 25 C 7.083217 5.367832 6.620455 4.021355 2.089085 26 C 4.708441 8.717430 12.435528 6.561050 7.718267 27 C 4.974109 8.051819 11.071918 4.902784 6.652185 28 C 6.082935 9.990786 13.539132 7.479837 8.729949 29 C 6.292520 9.413681 12.293019 6.070914 7.799700 30 C 6.769716 10.309804 13.480322 7.274465 8.771649 31 C 8.195134 11.699472 14.739939 8.498160 10.005603 32 H 2.771164 2.347929 6.063742 3.303352 4.110105 33 H 3.289659 3.892082 7.444151 2.590749 2.073110 34 H 3.410948 2.304029 6.353718 3.353834 2.059436 35 H 4.378511 4.967862 6.950235 2.520290 5.186505 36 H 4.785718 3.932295 5.456686 3.092693 5.175440 37 H 3.819356 4.623044 7.071720 3.841415 5.939488 38 H 5.213691 4.605831 6.402766 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320669 3.866054 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354731 5.195418 2.597564 4.754970 5.467234 42 H 5.869583 3.426819 6.118104 4.878675 2.132741 43 H 2.448619 6.810532 11.104260 6.191324 6.690766 44 H 8.018340 6.370904 7.118906 4.616655 3.130239 45 H 4.440945 8.692574 12.672469 7.060901 7.972111 46 H 4.900066 7.430960 10.148461 3.970013 5.991829 47 H 6.784565 10.849288 14.532727 8.520220 9.639163 48 H 7.115454 9.891032 12.413434 6.222517 8.099982 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943257 2.255402 0.000000 9 N 7.610275 10.646677 12.631257 0.000000 10 C 3.225521 2.977054 4.497121 10.368719 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563403 2.426982 3.608746 10.397248 1.547147 13 C 4.669056 3.428180 4.405815 11.816216 1.535060 14 C 3.024784 5.381840 7.023773 10.095918 2.552081 15 C 1.297555 4.886786 6.489653 8.870035 2.556955 16 C 5.518747 4.310428 4.675741 12.915278 2.578404 17 C 5.498351 3.720733 4.735533 12.214077 2.547520 18 C 1.376899 5.975927 7.738785 6.866181 4.436945 19 C 6.849912 5.235665 5.228204 14.214389 3.868260 20 C 6.833827 4.748452 5.279645 13.569548 3.843523 21 C 6.037217 2.198828 1.322792 12.228898 3.601930 22 C 2.314201 6.469317 7.936561 7.777843 4.815228 23 C 7.395296 5.394490 5.489146 14.490002 4.333707 24 C 2.452437 6.680765 8.575524 5.396151 5.542292 25 C 6.382908 1.324001 1.353016 11.677909 4.126074 26 C 3.742253 7.863656 9.648038 4.833224 6.833450 27 C 2.826975 6.471641 8.546593 4.835885 5.595186 28 C 4.876280 8.714807 10.565529 3.510769 7.929398 29 C 4.212094 7.477489 9.566382 3.513262 6.886449 30 C 5.070274 8.547304 10.533284 2.592311 7.958394 31 C 6.465507 9.675147 11.665378 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144468 33 H 2.938065 2.728760 4.164273 9.415348 2.158745 34 H 4.041629 3.302527 3.920523 11.078124 2.193748 35 H 2.791938 5.283262 7.165769 9.308200 2.826724 36 H 4.061823 5.508576 6.980810 11.058174 2.766534 37 H 3.260286 6.386793 7.984135 10.143986 3.501833 38 H 3.774991 1.925951 4.058721 9.687455 1.934130 39 H 5.269811 3.571322 4.975134 11.512408 2.705360 40 H 7.581441 6.068692 5.778680 15.052822 4.731482 41 H 7.577022 5.328198 5.871599 13.982722 4.713250 42 H 6.389106 3.228094 2.150899 12.839190 4.010021 43 H 3.357817 7.328763 8.678649 7.750393 5.835051 44 H 7.087633 2.103157 2.149015 11.834660 4.960985 45 H 4.105939 8.283280 9.911584 5.634558 7.129692 46 H 2.443908 5.723323 7.881230 5.656883 4.807879 47 H 5.843633 9.667237 11.442193 3.490778 8.910946 48 H 4.841599 7.608342 9.757106 3.495431 7.210164 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836063 4.488340 17 C 3.566566 3.643389 1.396974 3.626592 4.917214 18 C 3.674546 4.435598 5.908066 4.278244 2.220476 19 C 4.441057 4.406571 2.451568 4.854415 5.825693 20 C 4.741194 4.809446 2.442182 4.683561 6.169302 21 C 4.905386 2.535113 3.622748 6.123514 5.431503 22 C 3.914640 4.577178 6.193039 4.755844 2.439171 23 C 5.071928 5.092635 2.798781 5.188198 6.527988 24 C 4.938430 5.550338 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235515 6.570781 6.145169 26 C 6.169788 6.694226 8.339660 6.602522 4.730933 27 C 5.215050 5.789289 7.050694 5.375172 4.117687 28 C 7.360034 7.817313 9.441144 7.677031 5.977577 29 C 6.577041 7.055049 8.319615 6.646157 5.503326 30 C 7.541239 7.980816 9.438548 7.701966 6.306682 31 C 8.915675 9.301367 10.737034 9.008113 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141395 2.572126 34 H 2.764702 1.090007 2.830961 4.236136 3.116193 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704818 1.093033 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718983 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629616 4.942295 40 H 5.153074 5.090500 3.427544 5.633991 6.465878 41 H 5.624069 5.718021 3.427586 5.387089 7.027504 42 H 5.095843 2.875904 3.927144 6.401561 5.615647 43 H 4.949361 5.456338 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035294 7.286218 6.982978 45 H 6.358110 6.878752 8.610592 6.908373 4.862725 46 H 4.558422 5.182109 6.200685 4.615552 3.706006 47 H 8.301081 8.724020 10.427185 8.651743 6.875909 48 H 7.039288 7.481995 8.566463 6.976537 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310222 6.809766 4.518634 4.996292 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168528 25 C 4.894757 4.354072 7.237858 5.569225 5.086682 26 C 9.127488 9.159555 2.511587 10.493205 10.524666 27 C 8.107856 7.575968 2.480669 9.411104 8.948717 28 C 10.321217 10.152114 3.780704 11.679793 11.530569 29 C 9.427920 8.743517 3.760706 10.714186 10.106063 30 C 10.462557 9.972274 4.273898 11.786861 11.347208 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809865 33 H 4.138442 4.493407 3.607657 5.471461 5.750348 34 H 2.893012 4.128592 4.767428 4.172083 5.124040 35 H 4.569119 3.844839 4.088381 5.589673 4.998898 36 H 3.378497 2.996091 5.344813 4.159295 3.841978 37 H 4.550111 4.626076 4.298219 5.510567 5.572311 38 H 4.027174 2.917036 4.923154 5.084978 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681448 4.797781 7.083160 4.371905 5.362606 43 H 7.574301 8.336878 2.219292 8.914748 9.587477 44 H 5.783230 4.907159 7.943572 6.353987 5.546867 45 H 9.253762 9.553599 2.745245 10.621341 10.892348 46 H 7.341398 6.612895 2.665625 8.600291 7.974762 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765424 8.823588 4.628496 10.997370 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065771 8.848587 0.000000 24 C 7.792457 2.540159 9.803151 0.000000 25 C 2.088318 7.661294 5.630089 7.918545 0.000000 26 C 8.851386 3.032193 11.106277 1.402987 9.050909 27 C 7.930093 3.775239 9.758723 1.402678 7.698245 28 C 9.879660 4.415259 12.209359 2.425239 9.864271 29 C 9.060541 4.958138 10.992457 2.425382 8.634690 30 C 9.979905 5.222074 12.164124 2.803842 9.679819 31 C 11.201516 6.627849 13.434239 4.233171 10.750009 32 H 4.947334 4.214904 4.833761 5.688160 6.037779 33 H 3.205687 3.820986 6.133926 4.623984 3.869278 34 H 2.649134 4.593444 5.115242 6.025274 4.136432 35 H 6.397497 4.862029 5.743171 4.889227 6.516800 36 H 6.149957 5.780856 4.329903 6.392616 6.577042 37 H 7.006401 4.633981 5.940662 5.357948 7.590261 38 H 3.680799 5.665396 5.137793 5.606101 3.147279 39 H 4.697098 7.280223 3.374801 7.422253 4.300536 40 H 5.026393 8.506837 2.162106 9.978846 6.313534 41 H 5.784522 9.435142 2.144341 9.843349 5.558588 42 H 1.081201 6.936458 5.155690 8.182330 3.147903 43 H 7.607425 1.080565 9.819370 2.949652 8.467677 44 H 3.133651 8.481640 6.222728 8.482695 1.081334 45 H 9.022645 2.737011 11.352029 2.164310 9.449681 46 H 7.309979 4.035904 8.850442 2.145746 6.970438 47 H 10.742406 5.077365 13.201399 3.408886 10.787361 48 H 9.372504 5.899547 11.143882 3.409092 8.716715 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516408 8.392071 33 H 5.716621 4.913659 6.811577 6.150913 7.004314 34 H 7.061217 6.471599 8.276099 7.777677 8.598584 35 H 6.222057 4.681325 7.161938 5.866662 7.015297 36 H 7.683688 6.360628 8.741676 7.599557 8.710865 37 H 6.510956 5.556099 7.609414 6.806610 7.744244 38 H 6.936641 5.244651 7.785591 6.317974 7.521587 39 H 8.811552 7.019147 9.696233 8.094241 9.382620 40 H 11.148402 10.234065 12.384022 11.564576 12.581120 41 H 11.224396 9.493884 12.157798 10.573600 11.867260 42 H 9.172661 8.482712 10.282021 9.669662 10.513957 43 H 2.926502 4.321258 4.262384 5.322708 5.304157 44 H 9.613600 8.111367 10.314278 8.924585 10.002781 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263549 0.000000 34 H 9.958585 2.611848 1.780344 0.000000 35 H 8.257365 3.059553 4.242085 4.737530 0.000000 36 H 9.989864 2.501009 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849975 4.878905 1.774639 38 H 8.686695 4.034336 2.585390 3.458180 3.474122 39 H 10.530982 4.299395 4.528267 4.585514 3.528659 40 H 13.938369 4.494634 6.149185 4.652192 6.463424 41 H 13.012009 5.787590 6.604601 6.125178 5.557258 42 H 11.782203 4.908987 3.592256 2.550534 6.832417 43 H 6.639451 5.148675 4.663679 5.376073 5.918430 44 H 10.974782 6.969642 4.762681 5.188528 7.113228 45 H 4.582564 6.843818 5.922730 7.083099 6.687651 46 H 4.600573 5.566146 4.424497 5.963719 3.823693 47 H 2.673619 8.956553 7.701472 9.117135 8.181569 48 H 2.675608 8.044563 6.640976 8.301184 6.083933 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685589 2.431616 0.000000 40 H 4.968734 6.161682 6.061822 4.950633 0.000000 41 H 4.505100 6.273831 4.788155 2.502344 4.298725 42 H 6.416381 7.182852 4.510510 5.360219 4.660051 43 H 6.816812 5.595019 6.660494 8.341607 9.345369 44 H 7.260881 8.336726 3.672704 4.689560 7.132966 45 H 7.995280 6.722477 7.465084 9.317529 11.187421 46 H 5.528214 4.943658 4.332803 5.999796 9.475940 47 H 9.728075 8.523244 8.816520 10.754362 13.287978 48 H 7.844797 7.220400 6.403095 8.068150 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480482 7.601267 0.000000 44 H 5.831085 4.164493 9.289954 0.000000 45 H 11.663238 9.220869 2.266871 10.095217 0.000000 46 H 8.473804 7.927328 4.788890 7.359042 4.295808 47 H 13.209493 11.097357 4.713985 11.244238 2.455381 48 H 10.516989 10.071910 6.344091 8.886250 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704902979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2850 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2301 2163. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 -0.000000047 -0.000000486 -0.000000779 2 9 0.000000103 -0.000001121 -0.000000298 3 9 -0.000000053 0.000000406 -0.000000035 4 8 -0.000000085 0.000000576 0.000000223 5 7 -0.000000106 -0.000000835 0.000001448 6 7 -0.000000026 0.000000450 -0.000000518 7 7 0.000000222 0.000000538 0.000002102 8 7 0.000000469 -0.000000129 0.000002623 9 7 -0.000000194 0.000001282 -0.000000030 10 6 0.000000021 -0.000000070 0.000000151 11 6 0.000000104 -0.000000219 -0.000000670 12 6 0.000000078 -0.000000695 0.000000619 13 6 -0.000000039 0.000000120 -0.000000147 14 6 0.000000086 0.000000367 -0.000001347 15 6 0.000000316 -0.000001237 -0.000000841 16 6 0.000000002 -0.000000424 -0.000000062 17 6 -0.000000073 0.000000765 0.000000234 18 6 -0.000000036 -0.000000196 -0.000000737 19 6 0.000000147 -0.000000368 -0.000000075 20 6 -0.000000147 0.000000895 0.000000150 21 6 -0.000000166 -0.000001050 0.000001384 22 6 0.000000373 -0.000001835 -0.000000937 23 6 -0.000000030 0.000000348 -0.000000108 24 6 0.000000083 0.000000011 -0.000000489 25 6 -0.000001117 -0.000000161 0.000001702 26 6 0.000000099 -0.000000469 -0.000000631 27 6 -0.000000057 0.000000648 -0.000000346 28 6 0.000000016 -0.000000124 -0.000000309 29 6 -0.000000226 0.000000923 -0.000000237 30 6 -0.000000130 0.000000650 -0.000000332 31 6 0.000000062 0.000001017 -0.000000209 32 1 0.000000218 -0.000000546 -0.000000910 33 1 0.000000082 -0.000000676 0.000000650 34 1 0.000000151 -0.000001152 0.000000345 35 1 -0.000000034 0.000000872 -0.000001078 36 1 0.000000053 0.000000628 -0.000001266 37 1 0.000000102 0.000000309 -0.000001790 38 1 -0.000000209 0.000000629 0.000000776 39 1 -0.000000169 0.000001226 0.000000268 40 1 0.000000114 -0.000000810 -0.000000298 41 1 -0.000000218 0.000001411 0.000000227 42 1 0.000000105 -0.000001372 0.000001430 43 1 0.000000341 -0.000001660 -0.000000879 44 1 -0.000000253 0.000000509 0.000002646 45 1 0.000000198 -0.000000982 -0.000000808 46 1 -0.000000071 0.000000866 -0.000000214 47 1 0.000000132 -0.000000343 -0.000000574 48 1 -0.000000190 0.000001513 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000108 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.68D-11 DEPred=-2.11D-11 R= 7.99D-01 Trust test= 7.99D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.75473843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Quartic linear search produced a step of -0.28479. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 -0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 -0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 -0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 -0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 -0.00000 2.11116 A50 2.12278 -0.00000 -0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 -0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10712 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 0.00000 -0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 0.00000 2.07181 A74 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 -0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D1 0.00650 -0.00000 -0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 -0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.13254 0.00000 0.00000 -0.00001 -0.00000 3.13254 D5 -2.79056 0.00000 -0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 0.00000 -0.71126 D7 1.41281 -0.00000 -0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 -0.00000 -0.00000 -0.00000 3.11001 D9 0.00037 -0.00000 -0.00000 -0.00000 -0.00001 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-0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.435860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730702 2.573158 2 9 0 -3.567923 -1.090233 1.752931 3 9 0 -7.014341 -1.105443 -1.411771 4 8 0 -0.869913 0.259109 -1.274020 5 7 0 -2.106313 2.040719 0.703470 6 7 0 1.543502 -1.027874 0.242242 7 7 0 -1.797457 2.734071 -0.414100 8 7 0 -3.462436 3.760860 0.708568 9 7 0 8.630853 0.988200 -1.660706 10 6 0 -1.555183 -0.221019 -0.146499 11 6 0 -0.890258 -1.574978 0.260708 12 6 0 -1.417057 0.802587 1.005375 13 6 0 -3.035681 -0.462148 -0.472676 14 6 0 -0.804277 -2.529815 -0.933089 15 6 0 0.472516 -1.397048 0.874972 16 6 0 -3.968322 -0.881659 0.476788 17 6 0 -3.517367 -0.273643 -1.770359 18 6 0 2.644713 -0.978628 1.067324 19 6 0 -5.305812 -1.104442 0.193770 20 6 0 -4.851167 -0.484646 -2.106004 21 6 0 -3.101098 2.664950 1.355246 22 6 0 2.396621 -1.327518 2.372483 23 6 0 -5.725530 -0.896842 -1.112155 24 6 0 3.938127 -0.566812 0.502324 25 6 0 -2.640840 3.753586 -0.366411 26 6 0 5.121931 -0.609085 1.254118 27 6 0 3.997733 -0.116999 -0.824937 28 6 0 6.328536 -0.210035 0.703415 29 6 0 5.199897 0.283735 -1.386321 30 6 0 6.375432 0.240841 -0.624074 31 6 0 7.618762 0.652831 -1.196245 32 1 0 -1.537149 -2.017056 1.025111 33 1 0 -0.355847 1.022715 1.147679 34 1 0 -1.831631 0.413297 1.935267 35 1 0 -0.144047 -2.117029 -1.697046 36 1 0 -1.793260 -2.690992 -1.369729 37 1 0 -0.407313 -3.496458 -0.612053 38 1 0 -1.048419 1.217783 -1.335573 39 1 0 -2.809537 0.040304 -2.529203 40 1 0 -5.992642 -1.428045 0.966589 41 1 0 -5.212705 -0.335096 -3.117061 42 1 0 -3.517958 2.295169 2.281790 43 1 0 3.079459 -1.364498 3.209135 44 1 0 -2.653851 4.514876 -1.134234 45 1 0 5.107793 -0.963992 2.279503 46 1 0 3.082804 -0.086330 -1.406022 47 1 0 7.238805 -0.247606 1.292346 48 1 0 5.236042 0.631853 -2.413242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743750 4.679035 0.000000 4 O 4.622003 4.273455 6.295631 0.000000 5 N 5.083328 3.611168 6.201719 2.934840 0.000000 6 N 2.562674 5.330360 8.716562 3.127291 4.790631 7 N 5.942547 4.738763 6.553861 2.779431 1.350959 8 N 7.164009 4.963358 6.386922 4.786867 2.190430 9 N 9.355743 12.836781 15.786621 9.536543 11.044630 10 C 3.867708 2.900774 5.673228 1.404074 2.478236 11 C 2.835581 3.103482 6.365692 2.391586 3.840325 12 C 3.680092 2.961052 6.388486 2.406321 1.448859 13 C 5.016752 2.372994 4.138292 2.419280 2.917429 14 C 3.915055 4.113981 6.389277 2.810452 5.026272 15 C 1.751725 4.146094 7.833725 3.027067 4.300932 16 C 5.226469 1.353649 3.590956 3.737220 3.472572 17 C 6.256461 3.617036 3.612382 2.745759 3.669765 18 C 2.539318 6.251348 9.972929 4.400736 5.641018 19 C 6.530442 2.334833 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669565 21 C 5.965336 3.804928 6.098009 4.204676 1.343158 22 C 1.713465 6.001328 10.145743 5.146321 5.865752 23 C 7.491590 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627501 11.131506 5.191801 6.585964 25 C 7.083189 5.367837 6.620457 4.021356 2.089085 26 C 4.708440 8.717447 12.435531 6.561055 7.718302 27 C 4.974108 8.051815 11.071908 4.902765 6.652153 28 C 6.082934 9.990802 13.539133 7.479840 8.729981 29 C 6.292518 9.413680 12.293009 6.070899 7.799675 30 C 6.769714 10.309811 13.480317 7.274461 8.771654 31 C 8.195133 11.699480 14.739934 8.498157 10.005610 32 H 2.771166 2.347928 6.063750 3.303352 4.110102 33 H 3.289626 3.892083 7.444151 2.590750 2.073110 34 H 3.410928 2.304031 6.353717 3.353833 2.059436 35 H 4.378522 4.967855 6.950225 2.520291 5.186505 36 H 4.785725 3.932285 5.456685 3.092705 5.175446 37 H 3.819372 4.623043 7.071727 3.841417 5.939489 38 H 5.213671 4.605833 6.402765 0.977092 2.440094 39 H 6.464821 4.493321 4.499085 2.320668 3.866052 40 H 6.931590 2.571325 2.608551 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754968 5.467232 42 H 5.869558 3.426825 6.118108 4.878675 2.132741 43 H 2.448620 6.810539 11.104264 6.191310 6.690747 44 H 8.018311 6.370909 7.118910 4.616657 3.130240 45 H 4.440944 8.692598 12.672475 7.060911 7.972169 46 H 4.900064 7.430947 10.148446 3.969978 5.991763 47 H 6.784564 10.849310 14.532732 8.520229 9.639213 48 H 7.115452 9.891025 12.413421 6.222495 8.099936 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943260 2.255401 0.000000 9 N 7.610276 10.646677 12.631261 0.000000 10 C 3.225521 2.977056 4.497124 10.368721 0.000000 11 C 2.494565 4.454916 5.940358 10.045560 1.562417 12 C 3.563408 2.426982 3.608746 10.397257 1.547147 13 C 4.669055 3.428184 4.405821 11.816215 1.535060 14 C 3.024781 5.381845 7.023777 10.095917 2.552082 15 C 1.297555 4.886780 6.489650 8.870036 2.556953 16 C 5.518749 4.310433 4.675749 12.915280 2.578404 17 C 5.498348 3.720735 4.735537 12.214071 2.547520 18 C 1.376899 5.975920 7.738780 6.866181 4.436943 19 C 6.849914 5.235670 5.228214 14.214389 3.868260 20 C 6.833824 4.748455 5.279651 13.569540 3.843523 21 C 6.037221 2.198828 1.322792 12.228906 3.601932 22 C 2.314201 6.469300 7.936546 7.777841 4.815223 23 C 7.395295 5.394494 5.489155 14.489997 4.333707 24 C 2.452437 6.680762 8.575524 5.396151 5.542292 25 C 6.382910 1.324001 1.353016 11.677911 4.126075 26 C 3.742249 7.863687 9.648078 4.833224 6.833460 27 C 2.826979 6.471600 8.546552 4.835885 5.595174 28 C 4.876278 8.714835 10.565565 3.510769 7.929407 29 C 4.212097 7.477454 9.566346 3.513263 6.886439 30 C 5.070274 8.547303 10.533286 2.592311 7.958394 31 C 6.465508 9.675148 11.665381 1.162981 9.275066 32 H 3.328930 4.971146 6.098463 10.937708 2.144468 33 H 2.938071 2.728760 4.164271 9.415360 2.158745 34 H 4.041637 3.302527 3.920523 11.078136 2.193748 35 H 2.791938 5.283265 7.165771 9.308203 2.826722 36 H 4.061822 5.508589 6.980821 11.058176 2.766539 37 H 3.260276 6.386796 7.984139 10.143977 3.501834 38 H 3.774988 1.925954 4.058723 9.687453 1.934130 39 H 5.269806 3.571323 4.975136 11.512398 2.705360 40 H 7.581444 6.068697 5.778690 15.052825 4.731482 41 H 7.577018 5.328199 5.871604 13.982710 4.713250 42 H 6.389112 3.228093 2.150899 12.839200 4.010022 43 H 3.357817 7.328738 8.678625 7.750388 5.835044 44 H 7.087633 2.103157 2.149015 11.834660 4.960987 45 H 4.105932 8.283335 9.911654 5.634559 7.129708 46 H 2.443917 5.723244 7.881150 5.656883 4.807854 47 H 5.843630 9.667284 11.442253 3.490778 8.910960 48 H 4.841605 7.608284 9.757043 3.495431 7.210149 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530639 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902738 3.872679 2.486453 0.000000 16 C 3.162571 3.102425 1.395453 3.836059 4.488342 17 C 3.566568 3.643388 1.396974 3.626595 4.917213 18 C 3.674545 4.435599 5.908064 4.278243 2.220476 19 C 4.441058 4.406572 2.451568 4.854412 5.825695 20 C 4.741196 4.809445 2.442182 4.683563 6.169302 21 C 4.905387 2.535113 3.622751 6.123516 5.431501 22 C 3.914640 4.577169 6.193037 4.755847 2.439171 23 C 5.071930 5.092635 2.798781 5.188197 6.527990 24 C 4.938429 5.550343 7.042413 5.329558 3.583102 25 C 5.643705 3.476756 4.235517 6.570785 6.145164 26 C 6.169784 6.694256 8.339667 6.602501 4.730930 27 C 5.215053 5.789269 7.050682 5.375191 4.117689 28 C 7.360030 7.817340 9.441150 7.677014 5.977575 29 C 6.577045 7.055034 8.319606 6.646172 5.503327 30 C 7.541239 7.980824 9.438546 7.701964 6.306681 31 C 8.915675 9.301375 10.737033 9.008112 7.717563 32 H 1.094629 2.822268 2.628061 2.152805 2.108484 33 H 2.796484 1.093103 3.465816 4.141396 2.572121 34 H 2.764700 1.090007 2.830959 4.236134 3.116194 35 H 2.164129 4.177056 3.549544 1.090838 2.741131 36 H 2.172378 4.241196 2.704821 1.093033 3.441906 37 H 2.164955 4.702919 4.016812 1.093180 2.718982 38 H 3.220659 2.405893 2.741527 3.777048 3.746611 39 H 3.751849 3.874702 2.129061 3.629623 4.942292 40 H 5.153075 5.090501 3.427544 5.633987 6.465881 41 H 5.624072 5.718020 3.427586 5.387093 7.027504 42 H 5.095843 2.875903 3.927146 6.401561 5.615646 43 H 4.949362 5.456324 7.194784 5.796499 3.499362 44 H 6.491721 4.459672 5.035297 7.286224 6.982973 45 H 6.358101 6.878799 8.610604 6.908337 4.862719 46 H 4.558430 5.182062 6.200664 4.615592 3.706011 47 H 8.301076 8.724059 10.427195 8.651717 6.875906 48 H 7.039294 7.481966 8.566448 6.976565 6.133512 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820607 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154890 2.424832 0.000000 21 C 3.755290 4.310223 6.809765 4.518640 4.996294 22 C 6.656197 7.297195 1.373577 8.007748 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799707 1.470285 9.264699 9.168523 25 C 4.894761 4.354072 7.237852 5.569229 5.086682 26 C 9.127499 9.159555 2.511586 10.493214 10.524665 27 C 8.107849 7.575954 2.480669 9.411097 8.948704 28 C 10.321226 10.152114 3.780703 11.679801 11.530568 29 C 9.427914 8.743504 3.760705 10.714180 10.106050 30 C 10.462559 9.972268 4.273897 11.786861 11.347200 31 C 11.807379 11.189340 5.703207 13.117346 12.554705 32 H 2.738683 3.843879 4.309070 3.965704 4.809872 33 H 4.138443 4.493407 3.607657 5.471462 5.750347 34 H 2.893012 4.128590 4.767434 4.172083 5.124038 35 H 4.569111 3.844833 4.088383 5.589664 4.998890 36 H 3.378491 2.996101 5.344812 4.159289 3.841985 37 H 4.550113 4.626083 4.298213 5.510570 5.572318 38 H 4.027175 2.917035 4.923145 5.084979 4.237064 39 H 3.350937 1.084173 6.612266 3.867352 2.150098 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925370 3.400319 1.084118 42 H 3.681453 4.797782 7.083162 4.371910 5.362607 43 H 7.574303 8.336873 2.219292 8.914753 9.587474 44 H 5.783235 4.907161 7.943564 6.353992 5.546868 45 H 9.253778 9.553604 2.745242 10.621354 10.892351 46 H 7.341382 6.612873 2.665625 8.600277 7.974743 47 H 11.254636 11.183741 4.657329 12.621745 12.560747 48 H 9.765413 8.823570 4.628496 10.997359 10.153459 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065775 8.848589 0.000000 24 C 7.792461 2.540159 9.803149 0.000000 25 C 2.088318 7.661278 5.630092 7.918544 0.000000 26 C 8.851426 3.032194 11.106280 1.402987 9.050946 27 C 7.930059 3.775236 9.758713 1.402678 7.698202 28 C 9.879697 4.415259 12.209361 2.425238 9.864305 29 C 9.060513 4.958135 10.992447 2.425382 8.634653 30 C 9.979911 5.222072 12.164120 2.803842 9.679820 31 C 11.201523 6.627847 13.434235 4.233171 10.750010 32 H 4.947333 4.214905 4.833768 5.688160 6.037779 33 H 3.205686 3.820971 6.133926 4.623991 3.869279 34 H 2.649134 4.593442 5.115241 6.025284 4.136432 35 H 6.397497 4.862036 5.743162 4.889228 6.516800 36 H 6.149963 5.780858 4.329903 6.392615 6.577052 37 H 7.006404 4.633983 5.940668 5.357939 7.590264 38 H 3.680800 5.665381 5.137793 5.606094 3.147280 39 H 4.697097 7.280216 3.374801 7.422244 4.300533 40 H 5.026399 8.506843 2.162106 9.978849 6.313538 41 H 5.784522 9.435139 2.144341 9.843342 5.558587 42 H 1.081201 6.936450 5.155693 8.182337 3.147903 43 H 7.607407 1.080566 9.819373 2.949651 8.467652 44 H 3.133650 8.481621 6.222732 8.482691 1.081334 45 H 9.022713 2.737014 11.352036 2.164309 9.449746 46 H 7.309910 4.035901 8.850426 2.145746 6.970354 47 H 10.742464 5.077366 13.201405 3.408885 10.787418 48 H 9.372453 5.899543 11.143868 3.409092 8.716650 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810152 6.137410 8.076993 7.516411 8.392070 33 H 5.716656 4.913636 6.811609 6.150898 7.004323 34 H 7.061250 6.471585 8.276130 7.777668 8.598595 35 H 6.222040 4.681349 7.161925 5.866682 7.015299 36 H 7.683670 6.360647 8.741661 7.599575 8.710865 37 H 6.510918 5.556121 7.609381 6.806626 7.744234 38 H 6.936654 5.244620 7.785603 6.317949 7.521583 39 H 8.811550 7.019130 9.696229 8.094225 9.382610 40 H 11.148413 10.234060 12.384031 11.564572 12.581122 41 H 11.224392 9.493870 12.157793 10.573585 11.867249 42 H 9.172704 8.482683 10.282060 9.669639 10.513965 43 H 2.926505 4.321252 4.262384 5.322701 5.304153 44 H 9.613636 8.111319 10.314311 8.924543 10.002779 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320167 3.263542 0.000000 34 H 9.958597 2.611842 1.780343 0.000000 35 H 8.257368 3.059554 4.242089 4.737530 0.000000 36 H 9.989865 2.501008 4.711170 4.534433 1.776647 37 H 9.054046 2.479005 4.849972 4.878904 1.774639 38 H 8.686692 4.034336 2.585392 3.458180 3.474122 39 H 10.530972 4.299401 4.528266 4.585511 3.528655 40 H 13.938372 4.494639 6.149185 4.652192 6.463414 41 H 13.011998 5.787598 6.604600 6.125175 5.557250 42 H 11.782213 4.908984 3.592255 2.550533 6.832416 43 H 6.639447 5.148676 4.663659 5.376067 5.918438 44 H 10.974781 6.969643 4.762682 5.188528 7.113230 45 H 4.582566 6.843807 5.922785 7.083150 6.687619 46 H 4.600574 5.566155 4.424442 5.963682 3.823742 47 H 2.673619 8.956547 7.701518 9.117178 8.181547 48 H 2.675608 8.044570 6.640945 8.301162 6.083966 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979256 4.812335 0.000000 39 H 3.136427 4.685598 2.431613 0.000000 40 H 4.968725 6.161684 6.061823 4.950633 0.000000 41 H 4.505110 6.273840 4.788153 2.502343 4.298725 42 H 6.416383 7.182853 4.510510 5.360217 4.660057 43 H 6.816816 5.595026 6.660475 8.341599 9.345377 44 H 7.260895 8.336730 3.672706 4.689559 7.132972 45 H 7.995246 6.722415 7.465110 9.317530 11.187436 46 H 5.528253 4.943710 4.332745 5.999771 9.475928 47 H 9.728051 8.523197 8.816542 10.754362 13.287992 48 H 7.844827 7.220435 6.403057 8.068129 11.905872 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480478 7.601253 0.000000 44 H 5.831086 4.164493 9.289926 0.000000 45 H 11.663237 9.220939 2.266883 10.095281 0.000000 46 H 8.473784 7.927267 4.788883 7.358952 4.295807 47 H 13.209490 11.097416 4.713988 11.244295 2.455382 48 H 10.516970 10.071865 6.344083 8.886177 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708337225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3495. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2443 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3495. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3546 235. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000285 -0.000001521 -0.000001084 2 9 0.000000136 -0.000001109 -0.000000374 3 9 -0.000000021 0.000000403 -0.000000003 4 8 -0.000000019 0.000000622 0.000000156 5 7 0.000000150 -0.000000458 0.000001388 6 7 0.000000369 0.000000202 -0.000000767 7 7 -0.000000423 -0.000000069 0.000001322 8 7 -0.000000433 -0.000000629 0.000002048 9 7 -0.000000069 0.000001343 -0.000000089 10 6 -0.000000066 -0.000000001 0.000000157 11 6 -0.000000015 -0.000000190 -0.000000819 12 6 -0.000000026 -0.000000465 0.000000644 13 6 0.000000015 0.000000173 -0.000000285 14 6 0.000000099 0.000000413 -0.000001278 15 6 0.000000064 -0.000000541 -0.000000346 16 6 -0.000000159 -0.000000501 0.000000145 17 6 -0.000000061 0.000000750 0.000000191 18 6 -0.000000094 -0.000000681 -0.000000722 19 6 0.000000307 -0.000000354 0.000000021 20 6 -0.000000244 0.000000869 0.000000196 21 6 0.000000051 -0.000001047 0.000001823 22 6 0.000000338 -0.000001027 -0.000000748 23 6 -0.000000042 0.000000387 -0.000000283 24 6 0.000000100 -0.000000109 -0.000000509 25 6 0.000000131 0.000000369 0.000002527 26 6 0.000000137 -0.000000340 -0.000000518 27 6 -0.000000069 0.000000493 -0.000000450 28 6 0.000000065 -0.000000159 -0.000000336 29 6 -0.000000141 0.000000990 -0.000000171 30 6 0.000000001 0.000000706 -0.000000414 31 6 -0.000000314 0.000000857 -0.000000023 32 1 0.000000181 -0.000000635 -0.000000950 33 1 0.000000004 -0.000000626 0.000000610 34 1 0.000000130 -0.000001152 0.000000404 35 1 0.000000001 0.000000919 -0.000001071 36 1 0.000000034 0.000000700 -0.000001222 37 1 0.000000068 0.000000335 -0.000001744 38 1 -0.000000222 0.000000625 0.000000843 39 1 -0.000000166 0.000001185 0.000000283 40 1 0.000000085 -0.000000818 -0.000000304 41 1 -0.000000216 0.000001411 0.000000226 42 1 0.000000048 -0.000001341 0.000001550 43 1 0.000000239 -0.000001583 -0.000000952 44 1 -0.000000280 0.000000465 0.000002611 45 1 0.000000211 -0.000000930 -0.000000890 46 1 -0.000000066 0.000000899 -0.000000191 47 1 0.000000120 -0.000000357 -0.000000596 48 1 -0.000000226 0.000001524 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000000731 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 0.000000063 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.64D-11 DEPred=-1.44D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.29140683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65332 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -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 0.000314 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.033513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730758 2.573132 2 9 0 -3.567916 -1.090227 1.752933 3 9 0 -7.014349 -1.105423 -1.411753 4 8 0 -0.869917 0.259115 -1.274028 5 7 0 -2.106304 2.040717 0.703479 6 7 0 1.543501 -1.027872 0.242233 7 7 0 -1.797460 2.734071 -0.414093 8 7 0 -3.462431 3.760855 0.708591 9 7 0 8.630854 0.988213 -1.660693 10 6 0 -1.555182 -0.221018 -0.146505 11 6 0 -0.890259 -1.574981 0.260690 12 6 0 -1.417047 0.802583 1.005374 13 6 0 -3.035683 -0.462141 -0.472676 14 6 0 -0.804279 -2.529807 -0.933116 15 6 0 0.472516 -1.397061 0.874957 16 6 0 -3.968321 -0.881650 0.476792 17 6 0 -3.517374 -0.273634 -1.770357 18 6 0 2.644712 -0.978642 1.067316 19 6 0 -5.305812 -1.104428 0.193780 20 6 0 -4.851176 -0.484633 -2.105996 21 6 0 -3.101085 2.664943 1.355265 22 6 0 2.396622 -1.327562 2.372468 23 6 0 -5.725535 -0.896826 -1.112143 24 6 0 3.938126 -0.566815 0.502324 25 6 0 -2.640841 3.753587 -0.366392 26 6 0 5.121913 -0.608996 1.254151 27 6 0 3.997750 -0.117086 -0.824965 28 6 0 6.328518 -0.209944 0.703451 29 6 0 5.199915 0.283653 -1.386346 30 6 0 6.375432 0.240846 -0.624067 31 6 0 7.618762 0.652839 -1.196234 32 1 0 -1.537151 -2.017065 1.025088 33 1 0 -0.355835 1.022709 1.147670 34 1 0 -1.831613 0.413288 1.935266 35 1 0 -0.144040 -2.117019 -1.697065 36 1 0 -1.793262 -2.690969 -1.369763 37 1 0 -0.407327 -3.496456 -0.612086 38 1 0 -1.048427 1.217789 -1.335576 39 1 0 -2.809545 0.040310 -2.529203 40 1 0 -5.992641 -1.428030 0.966601 41 1 0 -5.212719 -0.335081 -3.117051 42 1 0 -3.517938 2.295160 2.281811 43 1 0 3.079460 -1.364568 3.209118 44 1 0 -2.653859 4.514879 -1.134212 45 1 0 5.107761 -0.963826 2.279562 46 1 0 3.082834 -0.086483 -1.406074 47 1 0 7.238773 -0.247442 1.292408 48 1 0 5.236072 0.631705 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083351 3.611160 6.201717 2.934841 0.000000 6 N 2.562674 5.330356 8.716563 3.127295 4.790622 7 N 5.942574 4.738752 6.553851 2.779430 1.350959 8 N 7.164033 4.963343 6.386911 4.786866 2.190430 9 N 9.355744 12.836773 15.786628 9.536548 11.044620 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103486 6.365691 2.391585 3.840325 12 C 3.680113 2.961049 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138291 2.419280 2.917428 14 C 3.915045 4.113993 6.389282 2.810448 5.026271 15 C 1.751723 4.146092 7.833724 3.027074 4.300934 16 C 5.226468 1.353648 3.590956 3.737221 3.472567 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251341 9.972928 4.400744 5.641015 19 C 6.530438 2.334832 2.344533 4.867327 4.515372 20 C 7.399080 4.111549 2.355137 4.134701 4.669567 21 C 5.965357 3.804915 6.098006 4.204676 1.343158 22 C 1.713465 6.001322 10.145739 5.146334 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002447 24 C 3.981113 7.627493 11.131509 5.191808 6.585956 25 C 7.083216 5.367825 6.620448 4.021357 2.089085 26 C 4.708440 8.717425 12.435527 6.561047 7.718247 27 C 4.974110 8.051824 11.071921 4.902792 6.652197 28 C 6.082934 9.990782 13.539131 7.479834 8.729931 29 C 6.292520 9.413686 12.293023 6.070921 7.799710 30 C 6.769715 10.309804 13.480323 7.274467 8.771645 31 C 8.195134 11.699472 14.739941 8.498162 10.005600 32 H 2.771163 2.347933 6.063742 3.303351 4.110104 33 H 3.289658 3.892083 7.444151 2.590748 2.073110 34 H 3.410941 2.304029 6.353720 3.353833 2.059437 35 H 4.378509 4.967868 6.950242 2.520292 5.186507 36 H 4.785719 3.932303 5.456690 3.092689 5.175440 37 H 3.819357 4.623049 7.071721 3.841415 5.939488 38 H 5.213692 4.605828 6.402760 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866059 40 H 6.931586 2.571326 2.608549 5.840306 5.215846 41 H 8.354729 5.195418 2.597565 4.754969 5.467237 42 H 5.869575 3.426814 6.118109 4.878676 2.132741 43 H 2.448619 6.810532 11.104259 6.191327 6.690766 44 H 8.018340 6.370896 7.118896 4.616657 3.130240 45 H 4.440944 8.692565 12.672466 7.060894 7.972079 46 H 4.900067 7.430970 10.148467 3.970028 5.991857 47 H 6.784564 10.849282 14.532725 8.520215 9.639138 48 H 7.115454 9.891040 12.413440 6.222527 8.100002 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646678 12.631255 0.000000 10 C 3.225519 2.977054 4.497121 10.368719 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397244 1.547147 13 C 4.669055 3.428177 4.405815 11.816217 1.535060 14 C 3.024786 5.381840 7.023774 10.095918 2.552081 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518748 4.310423 4.675736 12.915279 2.578405 17 C 5.498350 3.720732 4.735536 12.214079 2.547520 18 C 1.376898 5.975926 7.738780 6.866181 4.436943 19 C 6.849913 5.235659 5.228199 14.214390 3.868260 20 C 6.833827 4.748449 5.279647 13.569550 3.843523 21 C 6.037210 2.198828 1.322792 12.228893 3.601930 22 C 2.314201 6.469320 7.936559 7.777843 4.815228 23 C 7.395296 5.394485 5.489144 14.490003 4.333707 24 C 2.452437 6.680764 8.575519 5.396151 5.542291 25 C 6.382906 1.324002 1.353016 11.677911 4.126074 26 C 3.742254 7.863641 9.648015 4.833224 6.833445 27 C 2.826973 6.471658 8.546609 4.835884 5.595191 28 C 4.876281 8.714794 10.565508 3.510769 7.929393 29 C 4.212093 7.477505 9.566396 3.513262 6.886453 30 C 5.070274 8.547304 10.533280 2.592311 7.958393 31 C 6.465507 9.675149 11.665375 1.162981 9.275064 32 H 3.328932 4.971145 6.098461 10.937707 2.144467 33 H 2.938056 2.728762 4.164273 9.415342 2.158745 34 H 4.041621 3.302527 3.920523 11.078117 2.193748 35 H 2.791938 5.283265 7.165773 9.308198 2.826726 36 H 4.061824 5.508573 6.980811 11.058173 2.766532 37 H 3.260292 6.386794 7.984135 10.143990 3.501833 38 H 3.774992 1.925952 4.058722 9.687460 1.934129 39 H 5.269809 3.571324 4.975141 11.512409 2.705360 40 H 7.581443 6.068686 5.778672 15.052824 4.731482 41 H 7.577022 5.328196 5.871604 13.982724 4.713250 42 H 6.389099 3.228093 2.150899 12.839182 4.010022 43 H 3.357817 7.328768 8.678649 7.750393 5.835051 44 H 7.087631 2.103157 2.149015 11.834665 4.960985 45 H 4.105942 8.283254 9.911547 5.634558 7.129683 46 H 2.443905 5.723357 7.881264 5.656882 4.807890 47 H 5.843634 9.667216 11.442162 3.490778 8.910938 48 H 4.841598 7.608370 9.757135 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872680 2.486452 0.000000 16 C 3.162573 3.102424 1.395454 3.836068 4.488342 17 C 3.566565 3.643391 1.396974 3.626592 4.917214 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441059 4.406571 2.451568 4.854420 5.825694 20 C 4.741194 4.809447 2.442182 4.683562 6.169303 21 C 4.905385 2.535112 3.622748 6.123515 5.431501 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550332 7.042414 5.329563 3.583102 25 C 5.643705 3.476757 4.235512 6.570782 6.145170 26 C 6.169790 6.694210 8.339657 6.602530 4.730933 27 C 5.215049 5.789296 7.050698 5.375165 4.117687 28 C 7.360035 7.817298 9.441141 7.677038 5.977577 29 C 6.577041 7.055055 8.319620 6.646151 5.503325 30 C 7.541239 7.980812 9.438548 7.701966 6.306682 31 C 8.915675 9.301363 10.737035 9.008113 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177056 3.549556 1.090838 2.741127 36 H 2.172377 4.241193 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777043 3.746620 39 H 3.751843 3.874706 2.129061 3.629613 4.942294 40 H 5.153077 5.090501 3.427545 5.633998 6.465880 41 H 5.624068 5.718023 3.427586 5.387090 7.027504 42 H 5.095843 2.875903 3.927147 6.401562 5.615644 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459672 5.035290 7.286219 6.982980 45 H 6.358113 6.878727 8.610586 6.908387 4.862726 46 H 4.558421 5.182128 6.200694 4.615536 3.706006 47 H 8.301082 8.724000 10.427179 8.651754 6.875910 48 H 7.039287 7.482008 8.566470 6.976526 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755281 4.310225 6.809759 4.518631 4.996295 22 C 6.656194 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168529 25 C 4.894751 4.354072 7.237857 5.569217 5.086680 26 C 9.127485 9.159552 2.511588 10.493202 10.524664 27 C 8.107861 7.575972 2.480669 9.411108 8.948721 28 C 10.321214 10.152112 3.780704 11.679791 11.530568 29 C 9.427924 8.743521 3.760706 10.714190 10.106067 30 C 10.462557 9.972275 4.273898 11.786861 11.347209 31 C 11.807378 11.189348 5.703207 13.117346 12.554715 32 H 2.738682 3.843871 4.309070 3.965701 4.809864 33 H 4.138443 4.493407 3.607651 5.471461 5.750348 34 H 2.893014 4.128595 4.767420 4.172085 5.124043 35 H 4.569126 3.844843 4.088379 5.589680 4.998903 36 H 3.378503 2.996088 5.344813 4.159302 3.841978 37 H 4.550115 4.626074 4.298222 5.510570 5.572310 38 H 4.027170 2.917032 4.923156 5.084973 4.237061 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681448 4.797788 7.083151 4.371906 5.362613 43 H 7.574301 8.336877 2.219293 8.914748 9.587477 44 H 5.783223 4.907157 7.943573 6.353978 5.546862 45 H 9.253755 9.553594 2.745245 10.621335 10.892344 46 H 7.341407 6.612902 2.665625 8.600299 7.974769 47 H 11.254617 11.183734 4.657330 12.621729 12.560744 48 H 9.765432 8.823594 4.628496 10.997377 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792450 2.540159 9.803151 0.000000 25 C 2.088318 7.661296 5.630083 7.918544 0.000000 26 C 8.851362 3.032191 11.106274 1.402987 9.050891 27 C 7.930104 3.775240 9.758726 1.402679 7.698265 28 C 9.879639 4.415258 12.209357 2.425239 9.864255 29 C 9.060551 4.958139 10.992460 2.425382 8.634709 30 C 9.979899 5.222074 12.164125 2.803842 9.679820 31 C 11.201511 6.627849 13.434241 4.233171 10.750011 32 H 4.947333 4.214904 4.833762 5.688161 6.037778 33 H 3.205687 3.820984 6.133926 4.623977 3.869280 34 H 2.649134 4.593438 5.115245 6.025265 4.136433 35 H 6.397500 4.862027 5.743178 4.889226 6.516803 36 H 6.149958 5.780856 4.329907 6.392617 6.577039 37 H 7.006401 4.633982 5.940663 5.357954 7.590262 38 H 3.680800 5.665400 5.137788 5.606103 3.147280 39 H 4.697104 7.280222 3.374801 7.422252 4.300540 40 H 5.026389 8.506837 2.162106 9.978847 6.313525 41 H 5.784527 9.435142 2.144341 9.843350 5.558587 42 H 1.081201 6.936450 5.155695 8.182320 3.147903 43 H 7.607423 1.080565 9.819370 2.949652 8.467681 44 H 3.133651 8.481643 6.222719 8.482696 1.081334 45 H 9.022608 2.737008 11.352025 2.164310 9.449650 46 H 7.310007 4.035906 8.850448 2.145746 6.970476 47 H 10.742375 5.077364 13.201396 3.408886 10.787336 48 H 9.372526 5.899548 11.143888 3.409092 8.716748 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392071 33 H 5.716601 4.913667 6.811560 6.150919 7.004307 34 H 7.061198 6.471603 8.276082 7.777680 8.598576 35 H 6.222064 4.681316 7.161943 5.866654 7.015296 36 H 7.683696 6.360620 8.741683 7.599551 8.710865 37 H 6.510972 5.556092 7.609429 6.806604 7.744249 38 H 6.936636 5.244665 7.785587 6.317987 7.521591 39 H 8.811549 7.019150 9.696231 8.094244 9.382621 40 H 11.148400 10.234070 12.384020 11.564581 12.581121 41 H 11.224395 9.493888 12.157798 10.573604 11.867262 42 H 9.172635 8.482720 10.281997 9.669669 10.513948 43 H 2.926499 4.321260 4.262382 5.322710 5.304157 44 H 9.613584 8.111389 10.314264 8.924607 10.002784 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263550 0.000000 34 H 9.958578 2.611847 1.780343 0.000000 35 H 8.257364 3.059554 4.242083 4.737530 0.000000 36 H 9.989863 2.501010 4.711164 4.534435 1.776647 37 H 9.054059 2.479000 4.849974 4.878903 1.774639 38 H 8.686700 4.034335 2.585391 3.458180 3.474123 39 H 10.530983 4.299391 4.528267 4.585516 3.528660 40 H 13.938371 4.494638 6.149186 4.652195 6.463432 41 H 13.012011 5.787589 6.604601 6.125181 5.557262 42 H 11.782194 4.908986 3.592256 2.550534 6.832420 43 H 6.639452 5.148674 4.663681 5.376069 5.918426 44 H 10.974787 6.969641 4.762683 5.188529 7.113232 45 H 4.582564 6.843820 5.922701 7.083072 6.687663 46 H 4.600573 5.566144 4.424518 5.963734 3.823673 47 H 2.673619 8.956555 7.701449 9.117113 8.181577 48 H 2.675608 8.044562 6.640989 8.301194 6.083919 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979238 4.812333 0.000000 39 H 3.136402 4.685585 2.431613 0.000000 40 H 4.968742 6.161686 6.061817 4.950633 0.000000 41 H 4.505098 6.273830 4.788151 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360227 4.660051 43 H 6.816811 5.595018 6.660500 8.341607 9.345370 44 H 7.260878 8.336726 3.672705 4.689563 7.132955 45 H 7.995293 6.722502 7.465073 9.317524 11.187416 46 H 5.528199 4.943638 4.332830 5.999803 9.475948 47 H 9.728085 8.523265 8.816512 10.754358 13.287974 48 H 7.844784 7.220387 6.403115 8.068156 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831082 4.164493 9.289960 0.000000 45 H 11.663235 9.220828 2.266864 10.095187 0.000000 46 H 8.473809 7.927352 4.788894 7.359082 4.295808 47 H 13.209491 11.097323 4.713983 11.244214 2.455380 48 H 10.516995 10.071928 6.344094 8.886287 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706164319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3408 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3546 235. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000212 -0.000001019 -0.000000700 2 9 0.000000235 -0.000001113 -0.000000133 3 9 -0.000000055 0.000000437 -0.000000075 4 8 -0.000000190 0.000000682 0.000000386 5 7 -0.000000318 -0.000000478 0.000001127 6 7 -0.000000216 -0.000000188 -0.000000395 7 7 0.000000183 0.000000385 0.000002023 8 7 0.000000206 -0.000000417 0.000002633 9 7 -0.000000255 0.000001212 0.000000015 10 6 0.000000055 0.000000016 -0.000000051 11 6 0.000000160 -0.000000141 -0.000000661 12 6 0.000000123 -0.000000761 0.000000494 13 6 -0.000000025 0.000000010 0.000000343 14 6 0.000000006 0.000000522 -0.000001222 15 6 0.000000188 -0.000000540 -0.000001159 16 6 0.000000279 -0.000000369 -0.000000491 17 6 -0.000000180 0.000000793 0.000000105 18 6 0.000000296 -0.000000070 -0.000000560 19 6 -0.000000222 -0.000000359 -0.000000393 20 6 -0.000000030 0.000000893 0.000000092 21 6 -0.000000121 -0.000000728 0.000001560 22 6 0.000000164 -0.000001501 -0.000001010 23 6 -0.000000052 0.000000235 0.000000258 24 6 0.000000018 -0.000000110 -0.000000575 25 6 -0.000000570 -0.000000387 0.000001865 26 6 0.000000008 -0.000000426 -0.000000776 27 6 -0.000000022 0.000000593 -0.000000094 28 6 0.000000061 -0.000000048 -0.000000692 29 6 -0.000000118 0.000000971 -0.000000165 30 6 -0.000000137 0.000000530 -0.000000100 31 6 0.000000114 0.000001137 -0.000000275 32 1 0.000000160 -0.000000670 -0.000000863 33 1 0.000000031 -0.000000647 0.000000631 34 1 0.000000110 -0.000001102 0.000000378 35 1 -0.000000034 0.000000855 -0.000001059 36 1 0.000000009 0.000000584 -0.000001313 37 1 0.000000160 0.000000234 -0.000001825 38 1 -0.000000082 0.000000671 0.000000666 39 1 -0.000000200 0.000001239 0.000000265 40 1 0.000000185 -0.000000790 -0.000000281 41 1 -0.000000197 0.000001410 0.000000256 42 1 0.000000045 -0.000001439 0.000001496 43 1 0.000000336 -0.000001624 -0.000000860 44 1 -0.000000312 0.000000488 0.000002684 45 1 0.000000201 -0.000001031 -0.000000748 46 1 -0.000000132 0.000000903 -0.000000229 47 1 0.000000089 -0.000000373 -0.000000613 48 1 -0.000000166 0.000001538 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002684 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000070 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= -2.73D-11 DEPred=-4.03D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-9.53298481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64430 0.35570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65332 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 -0.00000 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-0.00000 -0.00000 -3.13993 D97 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 -0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 -0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 0.00000 -0.00000 0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 -0.00000 0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 -0.00000 0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 -0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.903050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730737 2.573141 2 9 0 -3.567918 -1.090228 1.752933 3 9 0 -7.014347 -1.105432 -1.411757 4 8 0 -0.869917 0.259112 -1.274027 5 7 0 -2.106306 2.040718 0.703474 6 7 0 1.543501 -1.027869 0.242237 7 7 0 -1.797456 2.734072 -0.414096 8 7 0 -3.462431 3.760859 0.708581 9 7 0 8.630854 0.988207 -1.660697 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574979 0.260696 12 6 0 -1.417051 0.802585 1.005373 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804278 -2.529810 -0.933106 15 6 0 0.472515 -1.397055 0.874962 16 6 0 -3.968321 -0.881653 0.476791 17 6 0 -3.517373 -0.273638 -1.770357 18 6 0 2.644712 -0.978636 1.067319 19 6 0 -5.305812 -1.104434 0.193778 20 6 0 -4.851174 -0.484639 -2.105997 21 6 0 -3.101089 2.664947 1.355256 22 6 0 2.396622 -1.327550 2.372472 23 6 0 -5.725534 -0.896834 -1.112145 24 6 0 3.938126 -0.566812 0.502325 25 6 0 -2.640839 3.753587 -0.366401 26 6 0 5.121920 -0.609030 1.254139 27 6 0 3.997743 -0.117050 -0.824953 28 6 0 6.328525 -0.209979 0.703438 29 6 0 5.199908 0.283686 -1.386335 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618762 0.652836 -1.196237 32 1 0 -1.537151 -2.017061 1.025096 33 1 0 -0.355839 1.022711 1.147672 34 1 0 -1.831619 0.413292 1.935265 35 1 0 -0.144041 -2.117023 -1.697058 36 1 0 -1.793260 -2.690977 -1.369752 37 1 0 -0.407321 -3.496457 -0.612074 38 1 0 -1.048424 1.217786 -1.335576 39 1 0 -2.809544 0.040307 -2.529203 40 1 0 -5.992641 -1.428036 0.966599 41 1 0 -5.212716 -0.335089 -3.117054 42 1 0 -3.517945 2.295164 2.281801 43 1 0 3.079461 -1.364551 3.209122 44 1 0 -2.653854 4.514878 -1.134222 45 1 0 5.107773 -0.963890 2.279540 46 1 0 3.082822 -0.086421 -1.406052 47 1 0 7.238785 -0.247506 1.292385 48 1 0 5.236061 0.631764 -2.413269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127293 4.790622 7 N 5.942564 4.738758 6.553859 2.779431 1.350959 8 N 7.164024 4.963350 6.386918 4.786866 2.190430 9 N 9.355744 12.836776 15.786627 9.536548 11.044623 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917429 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251343 9.972928 4.400743 5.641015 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965350 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001324 10.145741 5.146332 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627495 11.131508 5.191807 6.585958 25 C 7.083206 5.367830 6.620454 4.021356 2.089085 26 C 4.708440 8.717432 12.435529 6.561052 7.718267 27 C 4.974109 8.051820 11.071917 4.902783 6.652178 28 C 6.082934 9.990789 13.539132 7.479838 8.729949 29 C 6.292519 9.413683 12.293019 6.070914 7.799694 30 C 6.769715 10.309806 13.480322 7.274466 8.771647 31 C 8.195134 11.699475 14.739940 8.498161 10.005603 32 H 2.771163 2.347932 6.063744 3.303352 4.110104 33 H 3.289646 3.892083 7.444152 2.590750 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059437 35 H 4.378513 4.967865 6.950238 2.520292 5.186507 36 H 4.785721 3.932299 5.456690 3.092694 5.175443 37 H 3.819362 4.623047 7.071724 3.841416 5.939488 38 H 5.213685 4.605831 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320667 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869569 3.426818 6.118108 4.878675 2.132741 43 H 2.448619 6.810535 11.104261 6.191324 6.690764 44 H 8.018329 6.370903 7.118905 4.616657 3.130240 45 H 4.440944 8.692577 12.672469 7.060902 7.972113 46 H 4.900066 7.430960 10.148460 3.970009 5.991818 47 H 6.784564 10.849291 14.532728 8.520222 9.639166 48 H 7.115454 9.891033 12.413434 6.222516 8.099975 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610276 10.646676 12.631255 0.000000 10 C 3.225518 2.977056 4.497122 10.368720 0.000000 11 C 2.494565 4.454916 5.940357 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428182 4.405818 11.816218 1.535060 14 C 3.024785 5.381842 7.023776 10.095917 2.552082 15 C 1.297555 4.886784 6.489650 8.870036 2.556954 16 C 5.518748 4.310429 4.675743 12.915280 2.578405 17 C 5.498349 3.720736 4.735538 12.214078 2.547520 18 C 1.376898 5.975922 7.738778 6.866181 4.436943 19 C 6.849912 5.235666 5.228207 14.214390 3.868260 20 C 6.833826 4.748455 5.279651 13.569549 3.843523 21 C 6.037211 2.198828 1.322792 12.228897 3.601931 22 C 2.314201 6.469315 7.936557 7.777843 4.815227 23 C 7.395296 5.394492 5.489151 14.490002 4.333708 24 C 2.452437 6.680761 8.575519 5.396151 5.542292 25 C 6.382904 1.324002 1.353016 11.677910 4.126075 26 C 3.742252 7.863657 9.648038 4.833224 6.833451 27 C 2.826975 6.471633 8.546584 4.835885 5.595184 28 C 4.876280 8.714809 10.565528 3.510770 7.929399 29 C 4.212094 7.477483 9.566374 3.513263 6.886448 30 C 5.070274 8.547302 10.533280 2.592311 7.958394 31 C 6.465507 9.675147 11.665375 1.162981 9.275065 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938058 2.728761 4.164272 9.415348 2.158745 34 H 4.041624 3.302527 3.920523 11.078124 2.193748 35 H 2.791939 5.283265 7.165773 9.308199 2.826725 36 H 4.061824 5.508580 6.980816 11.058173 2.766535 37 H 3.260288 6.386795 7.984137 10.143985 3.501833 38 H 3.774989 1.925953 4.058722 9.687458 1.934130 39 H 5.269809 3.571326 4.975139 11.512408 2.705359 40 H 7.581442 6.068693 5.778682 15.052824 4.731482 41 H 7.577021 5.328201 5.871606 13.982722 4.713250 42 H 6.389101 3.228093 2.150899 12.839188 4.010022 43 H 3.357817 7.328761 8.678645 7.750392 5.835051 44 H 7.087628 2.103157 2.149015 11.834662 4.960986 45 H 4.105938 8.283284 9.911587 5.634558 7.129693 46 H 2.443909 5.723310 7.881217 5.656883 4.807876 47 H 5.843632 9.667241 11.442196 3.490778 8.910947 48 H 4.841600 7.608334 9.757096 3.495431 7.210163 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938429 5.550335 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169787 6.694227 8.339661 6.602519 4.730932 27 C 5.215050 5.789284 7.050693 5.375175 4.117688 28 C 7.360033 7.817313 9.441145 7.677028 5.977576 29 C 6.577042 7.055045 8.319615 6.646159 5.503326 30 C 7.541239 7.980815 9.438548 7.701965 6.306682 31 C 8.915675 9.301367 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746616 39 H 3.751845 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286221 6.982977 45 H 6.358108 6.878754 8.610593 6.908367 4.862724 46 H 4.558424 5.182100 6.200683 4.615558 3.706007 47 H 8.301080 8.724022 10.427186 8.651739 6.875908 48 H 7.039289 7.481990 8.566462 6.976541 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310224 6.809760 4.518636 4.996295 22 C 6.656195 7.297198 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168527 25 C 4.894756 4.354073 7.237854 5.569224 5.086682 26 C 9.127490 9.159554 2.511587 10.493206 10.524665 27 C 8.107856 7.575967 2.480669 9.411104 8.948716 28 C 10.321218 10.152114 3.780704 11.679795 11.530569 29 C 9.427920 8.743516 3.760706 10.714187 10.106062 30 C 10.462558 9.972274 4.273898 11.786862 11.347208 31 C 11.807379 11.189347 5.703207 13.117346 12.554713 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128592 4.767424 4.172084 5.124041 35 H 4.569122 3.844842 4.088380 5.589676 4.998901 36 H 3.378501 2.996094 5.344812 4.159299 3.841982 37 H 4.550115 4.626078 4.298219 5.510570 5.572314 38 H 4.027173 2.917034 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797784 7.083154 4.371908 5.362610 43 H 7.574302 8.336877 2.219292 8.914750 9.587477 44 H 5.783229 4.907160 7.943568 6.353986 5.546867 45 H 9.253764 9.553599 2.745244 10.621342 10.892348 46 H 7.341398 6.612893 2.665625 8.600291 7.974760 47 H 11.254624 11.183739 4.657330 12.621735 12.560746 48 H 9.765425 8.823587 4.628496 10.997371 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792452 2.540159 9.803151 0.000000 25 C 2.088318 7.661292 5.630088 7.918543 0.000000 26 C 8.851385 3.032192 11.106277 1.402987 9.050911 27 C 7.930084 3.775239 9.758722 1.402678 7.698238 28 C 9.879660 4.415258 12.209359 2.425239 9.864274 29 C 9.060534 4.958138 10.992456 2.425382 8.634685 30 C 9.979902 5.222073 12.164124 2.803842 9.679818 31 C 11.201514 6.627848 13.434240 4.233171 10.750009 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623980 3.869279 34 H 2.649134 4.593442 5.115243 6.025271 4.136433 35 H 6.397499 4.862028 5.743174 4.889226 6.516802 36 H 6.149960 5.780855 4.329907 6.392616 6.577044 37 H 7.006402 4.633980 5.940665 5.357948 7.590263 38 H 3.680800 5.665396 5.137791 5.606100 3.147280 39 H 4.697101 7.280221 3.374801 7.422251 4.300537 40 H 5.026394 8.506839 2.162106 9.978847 6.313532 41 H 5.784525 9.435142 2.144341 9.843348 5.558589 42 H 1.081201 6.936453 5.155693 8.182325 3.147902 43 H 7.607422 1.080565 9.819372 2.949652 8.467676 44 H 3.133651 8.481638 6.222727 8.482692 1.081334 45 H 9.022648 2.737010 11.352029 2.164310 9.449686 46 H 7.309967 4.035904 8.850441 2.145746 6.970426 47 H 10.742408 5.077365 13.201400 3.408886 10.787367 48 H 9.372496 5.899546 11.143882 3.409092 8.716707 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716621 4.913652 6.811578 6.150908 7.004312 34 H 7.061217 6.471594 8.276099 7.777673 8.598582 35 H 6.222053 4.681328 7.161935 5.866664 7.015296 36 H 7.683685 6.360630 8.741674 7.599559 8.710864 37 H 6.510951 5.556104 7.609410 6.806613 7.744243 38 H 6.936644 5.244648 7.785594 6.317972 7.521589 39 H 8.811551 7.019144 9.696232 8.094239 9.382619 40 H 11.148404 10.234066 12.384024 11.564577 12.581121 41 H 11.224396 9.493883 12.157798 10.573600 11.867259 42 H 9.172660 8.482704 10.282020 9.669655 10.513953 43 H 2.926501 4.321257 4.262383 5.322707 5.304156 44 H 9.613602 8.111359 10.314281 8.924580 10.002780 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263547 0.000000 34 H 9.958585 2.611845 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054054 2.479002 4.849972 4.878903 1.774639 38 H 8.686697 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299394 4.528266 4.585513 3.528661 40 H 13.938371 4.494638 6.149186 4.652193 6.463427 41 H 13.012009 5.787591 6.604601 6.125178 5.557260 42 H 11.782201 4.908986 3.592256 2.550534 6.832419 43 H 6.639451 5.148674 4.663677 5.376072 5.918428 44 H 10.974783 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843815 5.922733 7.083101 6.687645 46 H 4.600573 5.566148 4.424486 5.963712 3.823699 47 H 2.673619 8.956552 7.701475 9.117137 8.181564 48 H 2.675608 8.044565 6.640970 8.301179 6.083937 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431614 0.000000 40 H 4.968738 6.161686 6.061820 4.950633 0.000000 41 H 4.505103 6.273834 4.788153 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660053 43 H 6.816811 5.595017 6.660495 8.341606 9.345372 44 H 7.260885 8.336728 3.672705 4.689563 7.132964 45 H 7.995274 6.722468 7.465088 9.317528 11.187423 46 H 5.528219 4.943667 4.332796 5.999793 9.475940 47 H 9.728071 8.523238 8.816524 10.754362 13.287981 48 H 7.844800 7.220406 6.403092 8.068148 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480482 7.601263 0.000000 44 H 5.831087 4.164493 9.289953 0.000000 45 H 11.663237 9.220870 2.266870 10.095223 0.000000 46 H 8.473802 7.927316 4.788890 7.359029 4.295808 47 H 13.209493 11.097359 4.713985 11.244244 2.455381 48 H 10.516988 10.071901 6.344090 8.886241 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706502035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3138 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000342 -0.000001588 -0.000000999 2 9 0.000000178 -0.000001105 -0.000000303 3 9 -0.000000087 0.000000413 -0.000000059 4 8 -0.000000077 0.000000620 0.000000274 5 7 -0.000000035 -0.000000361 0.000001303 6 7 -0.000000057 -0.000000203 -0.000000605 7 7 -0.000000283 -0.000000006 0.000001460 8 7 -0.000000298 -0.000000731 0.000002231 9 7 -0.000000204 0.000001269 -0.000000011 10 6 -0.000000052 -0.000000020 0.000000006 11 6 0.000000100 -0.000000176 -0.000000733 12 6 0.000000024 -0.000000613 0.000000565 13 6 -0.000000033 0.000000104 0.000000046 14 6 0.000000046 0.000000471 -0.000001217 15 6 0.000000125 -0.000000246 -0.000000745 16 6 0.000000136 -0.000000445 -0.000000129 17 6 -0.000000127 0.000000766 0.000000140 18 6 0.000000168 -0.000000550 -0.000000651 19 6 0.000000045 -0.000000365 -0.000000163 20 6 -0.000000091 0.000000903 0.000000112 21 6 -0.000000020 -0.000000794 0.000001754 22 6 0.000000178 -0.000000996 -0.000000744 23 6 -0.000000025 0.000000321 -0.000000008 24 6 0.000000089 -0.000000120 -0.000000522 25 6 0.000000062 0.000000180 0.000002402 26 6 0.000000162 -0.000000423 -0.000000608 27 6 -0.000000046 0.000000623 -0.000000353 28 6 0.000000043 -0.000000066 -0.000000565 29 6 -0.000000052 0.000000974 -0.000000157 30 6 -0.000000048 0.000000620 -0.000000268 31 6 -0.000000139 0.000000982 -0.000000142 32 1 0.000000162 -0.000000634 -0.000000929 33 1 0.000000035 -0.000000628 0.000000609 34 1 0.000000101 -0.000001117 0.000000426 35 1 -0.000000030 0.000000885 -0.000001060 36 1 0.000000029 0.000000643 -0.000001256 37 1 0.000000111 0.000000310 -0.000001795 38 1 -0.000000165 0.000000687 0.000000771 39 1 -0.000000198 0.000001205 0.000000270 40 1 0.000000133 -0.000000804 -0.000000277 41 1 -0.000000206 0.000001412 0.000000245 42 1 0.000000056 -0.000001389 0.000001533 43 1 0.000000287 -0.000001551 -0.000000882 44 1 -0.000000307 0.000000468 0.000002644 45 1 0.000000200 -0.000000962 -0.000000827 46 1 -0.000000112 0.000000878 -0.000000222 47 1 0.000000090 -0.000000355 -0.000000587 48 1 -0.000000212 0.000001514 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000723 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 0.000000033 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= 8.19D-12 DEPred=-1.90D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.05786926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 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0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.282925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730751 2.573134 2 9 0 -3.567917 -1.090231 1.752931 3 9 0 -7.014347 -1.105426 -1.411757 4 8 0 -0.869916 0.259118 -1.274025 5 7 0 -2.106307 2.040717 0.703481 6 7 0 1.543502 -1.027871 0.242234 7 7 0 -1.797461 2.734073 -0.414088 8 7 0 -3.462437 3.760853 0.708593 9 7 0 8.630856 0.988203 -1.660697 10 6 0 -1.555182 -0.221016 -0.146504 11 6 0 -0.890258 -1.574979 0.260691 12 6 0 -1.417050 0.802584 1.005376 13 6 0 -3.035682 -0.462141 -0.472677 14 6 0 -0.804278 -2.529805 -0.933115 15 6 0 0.472516 -1.397058 0.874957 16 6 0 -3.968320 -0.881652 0.476790 17 6 0 -3.517373 -0.273632 -1.770357 18 6 0 2.644712 -0.978640 1.067317 19 6 0 -5.305811 -1.104432 0.193777 20 6 0 -4.851174 -0.484631 -2.105997 21 6 0 -3.101091 2.664941 1.355266 22 6 0 2.396622 -1.327556 2.372469 23 6 0 -5.725534 -0.896828 -1.112146 24 6 0 3.938127 -0.566815 0.502324 25 6 0 -2.640844 3.753588 -0.366388 26 6 0 5.121914 -0.608994 1.254150 27 6 0 3.997751 -0.117089 -0.824966 28 6 0 6.328519 -0.209945 0.703449 29 6 0 5.199917 0.283647 -1.386348 30 6 0 6.375434 0.240842 -0.624069 31 6 0 7.618764 0.652832 -1.196238 32 1 0 -1.537150 -2.017064 1.025089 33 1 0 -0.355838 1.022711 1.147674 34 1 0 -1.831617 0.413288 1.935268 35 1 0 -0.144041 -2.117016 -1.697065 36 1 0 -1.793261 -2.690969 -1.369762 37 1 0 -0.407323 -3.496453 -0.612087 38 1 0 -1.048426 1.217792 -1.335573 39 1 0 -2.809544 0.040315 -2.529203 40 1 0 -5.992640 -1.428036 0.966597 41 1 0 -5.212716 -0.335078 -3.117053 42 1 0 -3.517945 2.295155 2.281811 43 1 0 3.079460 -1.364561 3.209119 44 1 0 -2.653862 4.514880 -1.134207 45 1 0 5.107762 -0.963822 2.279562 46 1 0 3.082836 -0.086487 -1.406075 47 1 0 7.238774 -0.247442 1.292406 48 1 0 5.236074 0.631696 -2.413292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083348 3.611161 6.201717 2.934840 0.000000 6 N 2.562673 5.330356 8.716563 3.127295 4.790625 7 N 5.942571 4.738754 6.553853 2.779430 1.350959 8 N 7.164030 4.963344 6.386910 4.786866 2.190430 9 N 9.355744 12.836775 15.786628 9.536549 11.044628 10 C 3.867716 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680110 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138291 2.419280 2.917427 14 C 3.915047 4.113990 6.389280 2.810448 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300934 16 C 5.226468 1.353649 3.590956 3.737221 3.472567 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641018 19 C 6.530438 2.334832 2.344533 4.867328 4.515372 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965355 3.804916 6.098004 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002447 24 C 3.981113 7.627495 11.131509 5.191807 6.585960 25 C 7.083212 5.367826 6.620448 4.021356 2.089085 26 C 4.708440 8.717427 12.435527 6.561046 7.718250 27 C 4.974110 8.051825 11.071921 4.902792 6.652203 28 C 6.082935 9.990784 13.539131 7.479833 8.729936 29 C 6.292520 9.413688 12.293022 6.070922 7.799717 30 C 6.769716 10.309806 13.480323 7.274467 8.771651 31 C 8.195134 11.699474 14.739941 8.498162 10.005607 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289654 3.892082 7.444151 2.590748 2.073110 34 H 3.410939 2.304030 6.353720 3.353833 2.059436 35 H 4.378512 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932299 5.456689 3.092692 5.175441 37 H 3.819360 4.623047 7.071721 3.841415 5.939488 38 H 5.213688 4.605829 6.402762 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215847 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869573 3.426814 6.118106 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690764 44 H 8.018336 6.370898 7.118898 4.616657 3.130240 45 H 4.440945 8.692567 12.672467 7.060893 7.972081 46 H 4.900067 7.430971 10.148466 3.970029 5.991864 47 H 6.784564 10.849283 14.532725 8.520214 9.639142 48 H 7.115455 9.891041 12.413439 6.222529 8.100011 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646685 12.631265 0.000000 10 C 3.225520 2.977054 4.497121 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428178 4.405814 11.816218 1.535060 14 C 3.024785 5.381841 7.023773 10.095916 2.552081 15 C 1.297555 4.886786 6.489652 8.870036 2.556955 16 C 5.518748 4.310425 4.675736 12.915280 2.578404 17 C 5.498350 3.720732 4.735534 12.214079 2.547520 18 C 1.376899 5.975927 7.738782 6.866181 4.436944 19 C 6.849913 5.235661 5.228199 14.214391 3.868260 20 C 6.833826 4.748450 5.279645 13.569550 3.843523 21 C 6.037214 2.198828 1.322792 12.228903 3.601930 22 C 2.314201 6.469317 7.936558 7.777844 4.815227 23 C 7.395296 5.394487 5.489143 14.490003 4.333707 24 C 2.452437 6.680767 8.575524 5.396151 5.542292 25 C 6.382909 1.324002 1.353016 11.677920 4.126074 26 C 3.742254 7.863642 9.648020 4.833224 6.833445 27 C 2.826973 6.471664 8.546616 4.835885 5.595193 28 C 4.876281 8.714797 10.565514 3.510769 7.929395 29 C 4.212093 7.477511 9.566405 3.513262 6.886455 30 C 5.070274 8.547310 10.533288 2.592311 7.958395 31 C 6.465507 9.675155 11.665385 1.162981 9.275066 32 H 3.328931 4.971146 6.098460 10.937707 2.144467 33 H 2.938061 2.728761 4.164273 9.415350 2.158745 34 H 4.041625 3.302527 3.920523 11.078124 2.193748 35 H 2.791938 5.283265 7.165772 9.308197 2.826725 36 H 4.061823 5.508576 6.980811 11.058172 2.766533 37 H 3.260288 6.386794 7.984135 10.143984 3.501833 38 H 3.774992 1.925953 4.058722 9.687462 1.934129 39 H 5.269810 3.571324 4.975138 11.512409 2.705360 40 H 7.581443 6.068687 5.778673 15.052825 4.731482 41 H 7.577022 5.328196 5.871601 13.982723 4.713250 42 H 6.389103 3.228093 2.150899 12.839193 4.010021 43 H 3.357817 7.328765 8.678647 7.750394 5.835050 44 H 7.087634 2.103157 2.149015 11.834674 4.960985 45 H 4.105942 8.283253 9.911549 5.634558 7.129683 46 H 2.443906 5.723364 7.881272 5.656883 4.807892 47 H 5.843634 9.667218 11.442167 3.490778 8.910939 48 H 4.841598 7.608378 9.757145 3.495431 7.210174 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836066 4.488341 17 C 3.566565 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435595 5.908065 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854418 5.825694 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431501 22 C 3.914640 4.577175 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550336 7.042415 5.329561 3.583102 25 C 5.643705 3.476756 4.235512 6.570782 6.145169 26 C 6.169790 6.694213 8.339657 6.602530 4.730934 27 C 5.215049 5.789302 7.050699 5.375163 4.117687 28 C 7.360035 7.817302 9.441141 7.677037 5.977577 29 C 6.577040 7.055061 8.319621 6.646148 5.503325 30 C 7.541239 7.980817 9.438549 7.701964 6.306682 31 C 8.915675 9.301369 10.737036 9.008111 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572125 34 H 2.764701 1.090007 2.830962 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093033 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629615 4.942294 40 H 5.153076 5.090500 3.427544 5.633995 6.465880 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875903 3.927144 6.401561 5.615644 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035291 7.286219 6.982979 45 H 6.358113 6.878728 8.610586 6.908388 4.862727 46 H 4.558420 5.182134 6.200695 4.615534 3.706005 47 H 8.301082 8.724003 10.427180 8.651753 6.875910 48 H 7.039286 7.482015 8.566471 6.976523 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755281 4.310223 6.809762 4.518631 4.996293 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264698 9.168528 25 C 4.894752 4.354070 7.237858 5.569218 5.086679 26 C 9.127485 9.159552 2.511588 10.493203 10.524664 27 C 8.107861 7.575972 2.480669 9.411108 8.948721 28 C 10.321215 10.152111 3.780704 11.679791 11.530568 29 C 9.427925 8.743521 3.760706 10.714191 10.106066 30 C 10.462558 9.972275 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554714 32 H 2.738682 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607654 5.471461 5.750348 34 H 2.893014 4.128594 4.767423 4.172085 5.124042 35 H 4.569123 3.844841 4.088380 5.589677 4.998901 36 H 3.378500 2.996090 5.344813 4.159299 3.841979 37 H 4.550114 4.626076 4.298221 5.510569 5.572311 38 H 4.027171 2.917033 4.923155 5.084975 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797784 7.083155 4.371904 5.362609 43 H 7.574301 8.336877 2.219293 8.914748 9.587476 44 H 5.783224 4.907157 7.943573 6.353979 5.546862 45 H 9.253756 9.553594 2.745245 10.621336 10.892344 46 H 7.341408 6.612902 2.665625 8.600299 7.974768 47 H 11.254618 11.183734 4.657330 12.621730 12.560743 48 H 9.765433 8.823594 4.628496 10.997377 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065770 8.848586 0.000000 24 C 7.792455 2.540160 9.803151 0.000000 25 C 2.088318 7.661294 5.630083 7.918548 0.000000 26 C 8.851367 3.032192 11.106275 1.402987 9.050894 27 C 7.930111 3.775240 9.758726 1.402679 7.698271 28 C 9.879645 4.415258 12.209357 2.425239 9.864260 29 C 9.060560 4.958140 10.992460 2.425382 8.634717 30 C 9.979907 5.222074 12.164125 2.803843 9.679826 31 C 11.201520 6.627849 13.434241 4.233172 10.750018 32 H 4.947332 4.214904 4.833762 5.688160 6.037778 33 H 3.205687 3.820983 6.133926 4.623982 3.869280 34 H 2.649134 4.593439 5.115245 6.025270 4.136432 35 H 6.397499 4.862029 5.743175 4.889226 6.516802 36 H 6.149957 5.780856 4.329905 6.392616 6.577041 37 H 7.006400 4.633983 5.940663 5.357950 7.590262 38 H 3.680800 5.665397 5.137790 5.606103 3.147280 39 H 4.697101 7.280221 3.374801 7.422252 4.300537 40 H 5.026389 8.506837 2.162106 9.978847 6.313526 41 H 5.784524 9.435141 2.144341 9.843349 5.558586 42 H 1.081201 6.936451 5.155691 8.182326 3.147903 43 H 7.607422 1.080565 9.819370 2.949653 8.467678 44 H 3.133651 8.481641 6.222720 8.482699 1.081334 45 H 9.022611 2.737009 11.352025 2.164310 9.449651 46 H 7.310015 4.035906 8.850448 2.145746 6.970483 47 H 10.742381 5.077364 13.201397 3.408886 10.787340 48 H 9.372536 5.899548 11.143887 3.409092 8.716757 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392070 33 H 5.716605 4.913674 6.811564 6.150926 7.004314 34 H 7.061202 6.471609 8.276087 7.777686 8.598582 35 H 6.222064 4.681314 7.161943 5.866652 7.015295 36 H 7.683695 6.360619 8.741682 7.599549 8.710863 37 H 6.510969 5.556087 7.609425 6.806598 7.744244 38 H 6.936635 5.244666 7.785587 6.317989 7.521592 39 H 8.811549 7.019150 9.696230 8.094244 9.382620 40 H 11.148400 10.234070 12.384021 11.564581 12.581122 41 H 11.224394 9.493887 12.157797 10.573603 11.867260 42 H 9.172641 8.482728 10.282005 9.669678 10.513957 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613586 8.111395 10.314268 8.924614 10.002790 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263549 0.000000 34 H 9.958585 2.611847 1.780344 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711165 4.534435 1.776647 37 H 9.054054 2.479001 4.849974 4.878904 1.774639 38 H 8.686701 4.034336 2.585391 3.458181 3.474123 39 H 10.530983 4.299393 4.528266 4.585515 3.528660 40 H 13.938372 4.494637 6.149185 4.652194 6.463428 41 H 13.012010 5.787590 6.604601 6.125180 5.557260 42 H 11.782205 4.908985 3.592256 2.550534 6.832418 43 H 6.639453 5.148674 4.663679 5.376069 5.918428 44 H 10.974794 6.969641 4.762682 5.188528 7.113231 45 H 4.582564 6.843821 5.922703 7.083075 6.687665 46 H 4.600573 5.566144 4.424526 5.963740 3.823670 47 H 2.673619 8.956555 7.701453 9.117118 8.181578 48 H 2.675608 8.044561 6.640998 8.301200 6.083916 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136407 4.685588 2.431614 0.000000 40 H 4.968738 6.161685 6.061819 4.950633 0.000000 41 H 4.505100 6.273831 4.788152 2.502344 4.298725 42 H 6.416382 7.182851 4.510510 5.360223 4.660049 43 H 6.816812 5.595019 6.660496 8.341606 9.345370 44 H 7.260880 8.336727 3.672705 4.689561 7.132957 45 H 7.995293 6.722501 7.465071 9.317524 11.187417 46 H 5.528197 4.943632 4.332832 5.999803 9.475948 47 H 9.728084 8.523261 8.816511 10.754358 13.287975 48 H 7.844782 7.220381 6.403118 8.068156 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831082 4.164493 9.289957 0.000000 45 H 11.663235 9.220833 2.266865 10.095187 0.000000 46 H 8.473808 7.927360 4.788894 7.359089 4.295808 47 H 13.209490 11.097330 4.713983 11.244217 2.455380 48 H 10.516994 10.071938 6.344094 8.886296 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705628975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2864 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000152 -0.000000989 -0.000000780 2 9 0.000000179 -0.000001115 -0.000000240 3 9 -0.000000032 0.000000425 -0.000000052 4 8 -0.000000170 0.000000673 0.000000278 5 7 -0.000000142 -0.000000594 0.000001201 6 7 0.000000091 0.000000076 -0.000000521 7 7 0.000000057 0.000000292 0.000002019 8 7 0.000000129 -0.000000272 0.000002494 9 7 -0.000000083 0.000001299 -0.000000074 10 6 0.000000035 0.000000037 0.000000033 11 6 0.000000091 -0.000000176 -0.000000708 12 6 0.000000042 -0.000000627 0.000000560 13 6 -0.000000014 0.000000045 0.000000158 14 6 0.000000036 0.000000452 -0.000001258 15 6 0.000000135 -0.000000731 -0.000000863 16 6 0.000000089 -0.000000408 -0.000000304 17 6 -0.000000082 0.000000778 0.000000180 18 6 0.000000201 -0.000000241 -0.000000632 19 6 0.000000009 -0.000000352 -0.000000247 20 6 -0.000000151 0.000000885 0.000000113 21 6 -0.000000008 -0.000000973 0.000001560 22 6 0.000000255 -0.000001451 -0.000000998 23 6 -0.000000054 0.000000277 0.000000117 24 6 -0.000000012 -0.000000063 -0.000000581 25 6 -0.000000592 -0.000000186 0.000001909 26 6 0.000000030 -0.000000453 -0.000000709 27 6 -0.000000020 0.000000606 -0.000000169 28 6 0.000000102 -0.000000044 -0.000000625 29 6 -0.000000093 0.000000962 -0.000000122 30 6 -0.000000008 0.000000631 -0.000000277 31 6 -0.000000311 0.000000938 -0.000000049 32 1 0.000000164 -0.000000631 -0.000000898 33 1 0.000000022 -0.000000652 0.000000636 34 1 0.000000131 -0.000001124 0.000000374 35 1 -0.000000024 0.000000882 -0.000001075 36 1 0.000000024 0.000000617 -0.000001281 37 1 0.000000135 0.000000269 -0.000001794 38 1 -0.000000119 0.000000602 0.000000736 39 1 -0.000000176 0.000001226 0.000000253 40 1 0.000000154 -0.000000795 -0.000000303 41 1 -0.000000209 0.000001414 0.000000228 42 1 0.000000038 -0.000001410 0.000001515 43 1 0.000000301 -0.000001618 -0.000000900 44 1 -0.000000290 0.000000493 0.000002659 45 1 0.000000203 -0.000001027 -0.000000795 46 1 -0.000000092 0.000000901 -0.000000207 47 1 0.000000075 -0.000000380 -0.000000605 48 1 -0.000000200 0.000001531 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000053 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= -5.32D-11 DEPred=-8.28D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.61116966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.896549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730738 2.573142 2 9 0 -3.567917 -1.090226 1.752936 3 9 0 -7.014349 -1.105433 -1.411750 4 8 0 -0.869918 0.259106 -1.274031 5 7 0 -2.106301 2.040718 0.703467 6 7 0 1.543499 -1.027869 0.242238 7 7 0 -1.797450 2.734069 -0.414104 8 7 0 -3.462418 3.760865 0.708574 9 7 0 8.630850 0.988219 -1.660692 10 6 0 -1.555183 -0.221021 -0.146506 11 6 0 -0.890260 -1.574982 0.260697 12 6 0 -1.417048 0.802584 1.005368 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804279 -2.529815 -0.933104 15 6 0 0.472514 -1.397057 0.874962 16 6 0 -3.968321 -0.881653 0.476794 17 6 0 -3.517375 -0.273643 -1.770356 18 6 0 2.644710 -0.978637 1.067320 19 6 0 -5.305813 -1.104433 0.193783 20 6 0 -4.851177 -0.484643 -2.105995 21 6 0 -3.101080 2.664953 1.355250 22 6 0 2.396621 -1.327554 2.372473 23 6 0 -5.725536 -0.896835 -1.112141 24 6 0 3.938124 -0.566811 0.502326 25 6 0 -2.640830 3.753587 -0.366411 26 6 0 5.121920 -0.609045 1.254135 27 6 0 3.997737 -0.117031 -0.824945 28 6 0 6.328525 -0.209991 0.703435 29 6 0 5.199902 0.283709 -1.386326 30 6 0 6.375428 0.240852 -0.624065 31 6 0 7.618758 0.652846 -1.196233 32 1 0 -1.537152 -2.017062 1.025097 33 1 0 -0.355836 1.022709 1.147666 34 1 0 -1.831617 0.413294 1.935261 35 1 0 -0.144042 -2.117030 -1.697056 36 1 0 -1.793261 -2.690984 -1.369749 37 1 0 -0.407323 -3.496461 -0.612069 38 1 0 -1.048423 1.217780 -1.335583 39 1 0 -2.809547 0.040301 -2.529204 40 1 0 -5.992641 -1.428033 0.966605 41 1 0 -5.212720 -0.335094 -3.117051 42 1 0 -3.517936 2.295173 2.281797 43 1 0 3.079460 -1.364555 3.209122 44 1 0 -2.653843 4.514877 -1.134233 45 1 0 5.107776 -0.963922 2.279530 46 1 0 3.082815 -0.086390 -1.406041 47 1 0 7.238788 -0.247531 1.292377 48 1 0 5.236052 0.631802 -2.413256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083343 3.611165 6.201721 2.934840 0.000000 6 N 2.562674 5.330354 8.716562 3.127293 4.790616 7 N 5.942564 4.738760 6.553862 2.779430 1.350959 8 N 7.164024 4.963356 6.386928 4.786867 2.190430 9 N 9.355743 12.836771 15.786627 9.536546 11.044610 10 C 3.867715 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840324 12 C 3.680106 2.961051 6.388488 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917430 14 C 3.915048 4.113990 6.389283 2.810449 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300930 16 C 5.226466 1.353649 3.590956 3.737220 3.472571 17 C 6.256462 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251340 9.972928 4.400744 5.641011 19 C 6.530436 2.334832 2.344533 4.867327 4.515377 20 C 7.399079 4.111548 2.355137 4.134700 4.669568 21 C 5.965349 3.804925 6.098014 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146334 5.865761 23 C 7.491585 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627492 11.131508 5.191807 6.585951 25 C 7.083206 5.367834 6.620459 4.021355 2.089085 26 C 4.708440 8.717431 12.435529 6.561054 7.718269 27 C 4.974109 8.051814 11.071916 4.902778 6.652159 28 C 6.082934 9.990787 13.539133 7.479840 8.729948 29 C 6.292519 9.413677 12.293018 6.070909 7.799675 30 C 6.769715 10.309802 13.480322 7.274465 8.771636 31 C 8.195133 11.699470 14.739940 8.498160 10.005590 32 H 2.771163 2.347931 6.063743 3.303352 4.110104 33 H 3.289646 3.892082 7.444152 2.590751 2.073110 34 H 3.410936 2.304029 6.353718 3.353833 2.059437 35 H 4.378513 4.967865 6.950240 2.520291 5.186506 36 H 4.785720 3.932301 5.456692 3.092693 5.175444 37 H 3.819360 4.623048 7.071726 3.841415 5.939488 38 H 5.213686 4.605832 6.402765 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320667 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215852 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869568 3.426823 6.118114 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191327 6.690764 44 H 8.018329 6.370906 7.118912 4.616656 3.130240 45 H 4.440944 8.692577 12.672470 7.060908 7.972123 46 H 4.900065 7.430952 10.148458 3.969999 5.991789 47 H 6.784564 10.849291 14.532729 8.520226 9.639170 48 H 7.115453 9.891026 12.413433 6.222508 8.099948 6 7 8 9 10 6 N 0.000000 7 N 5.073944 0.000000 8 N 6.943245 2.255401 0.000000 9 N 7.610275 10.646662 12.631235 0.000000 10 C 3.225516 2.977056 4.497124 10.368717 0.000000 11 C 2.494565 4.454915 5.940358 10.045559 1.562417 12 C 3.563392 2.426982 3.608746 10.397239 1.547147 13 C 4.669053 3.428184 4.405823 11.816215 1.535060 14 C 3.024787 5.381842 7.023779 10.095920 2.552082 15 C 1.297555 4.886782 6.489649 8.870035 2.556954 16 C 5.518746 4.310432 4.675749 12.915276 2.578405 17 C 5.498349 3.720738 4.735543 12.214077 2.547520 18 C 1.376898 5.975918 7.738772 6.866181 4.436942 19 C 6.849911 5.235669 5.228216 14.214388 3.868260 20 C 6.833826 4.748457 5.279658 13.569549 3.843523 21 C 6.037205 2.198828 1.322792 12.228880 3.601932 22 C 2.314201 6.469314 7.936555 7.777842 4.815228 23 C 7.395295 5.394495 5.489160 14.490002 4.333708 24 C 2.452437 6.680753 8.575508 5.396151 5.542290 25 C 6.382897 1.324002 1.353016 11.677892 4.126075 26 C 3.742251 7.863658 9.648037 4.833224 6.833452 27 C 2.826976 6.471612 8.546559 4.835884 5.595178 28 C 4.876279 8.714807 10.565524 3.510769 7.929399 29 C 4.212095 7.477461 9.566348 3.513262 6.886442 30 C 5.070274 8.547290 10.533264 2.592311 7.958391 31 C 6.465507 9.675133 11.665357 1.162981 9.275062 32 H 3.328931 4.971147 6.098465 10.937707 2.144467 33 H 2.938051 2.728760 4.164271 9.415338 2.158745 34 H 4.041620 3.302527 3.920523 11.078115 2.193747 35 H 2.791941 5.283265 7.165775 9.308202 2.826725 36 H 4.061825 5.508581 6.980821 11.058177 2.766535 37 H 3.260291 6.386795 7.984140 10.143990 3.501834 38 H 3.774986 1.925953 4.058723 9.687451 1.934130 39 H 5.269809 3.571327 4.975142 11.512408 2.705359 40 H 7.581441 6.068696 5.778691 15.052821 4.731482 41 H 7.577021 5.328203 5.871613 13.982723 4.713250 42 H 6.389095 3.228093 2.150899 12.839172 4.010023 43 H 3.357817 7.328762 8.678643 7.750391 5.835052 44 H 7.087622 2.103157 2.149015 11.834642 4.960987 45 H 4.105937 8.283293 9.911596 5.634558 7.129697 46 H 2.443911 5.723278 7.881183 5.656882 4.807866 47 H 5.843632 9.667244 11.442197 3.490778 8.910949 48 H 4.841601 7.608304 9.757061 3.495431 7.210155 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488340 17 C 3.566566 3.643389 1.396974 3.626596 4.917213 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169302 21 C 4.905387 2.535113 3.622753 6.123518 5.431499 22 C 3.914640 4.577175 6.193039 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938429 5.550330 7.042413 5.329562 3.583102 25 C 5.643705 3.476756 4.235518 6.570784 6.145165 26 C 6.169786 6.694228 8.339662 6.602515 4.730931 27 C 5.215051 5.789269 7.050689 5.375183 4.117688 28 C 7.360032 7.817312 9.441145 7.677027 5.977576 29 C 6.577043 7.055031 8.319611 6.646166 5.503326 30 C 7.541239 7.980807 9.438546 7.701968 6.306681 31 C 8.915675 9.301358 10.737033 9.008115 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572120 34 H 2.764699 1.090007 2.830960 4.236134 3.116188 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172378 4.241195 2.704823 1.093033 3.441906 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751846 3.874704 2.129061 3.629619 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095844 2.875903 3.927148 6.401564 5.615642 43 H 4.949361 5.456337 7.194787 5.796490 3.499361 44 H 6.491720 4.459671 5.035297 7.286221 6.982975 45 H 6.358106 6.878761 8.610595 6.908360 4.862722 46 H 4.558426 5.182078 6.200677 4.615571 3.706008 47 H 8.301079 8.724025 10.427187 8.651735 6.875907 48 H 7.039291 7.481971 8.566457 6.976552 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755290 4.310227 6.809754 4.518642 4.996299 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264697 9.168528 25 C 4.894760 4.354075 7.237849 5.569229 5.086686 26 C 9.127489 9.159556 2.511587 10.493206 10.524667 27 C 8.107852 7.575965 2.480669 9.411101 8.948716 28 C 10.321218 10.152115 3.780704 11.679794 11.530571 29 C 9.427916 8.743514 3.760705 10.714184 10.106061 30 C 10.462555 9.972274 4.273897 11.786860 11.347208 31 C 11.807375 11.189346 5.703207 13.117344 12.554714 32 H 2.738681 3.843872 4.309069 3.965700 4.809865 33 H 4.138443 4.493408 3.607647 5.471462 5.750349 34 H 2.893012 4.128591 4.767421 4.172083 5.124040 35 H 4.569123 3.844844 4.088381 5.589678 4.998903 36 H 3.378503 2.996096 5.344813 4.159302 3.841984 37 H 4.550116 4.626080 4.298220 5.510572 5.572316 38 H 4.027174 2.917035 4.923151 5.084978 4.237065 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866589 8.649620 1.083376 3.410834 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681454 4.797787 7.083148 4.371913 5.362613 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783233 4.907164 7.943563 6.353992 5.546872 45 H 9.253765 9.553601 2.745244 10.621342 10.892349 46 H 7.341391 6.612889 2.665625 8.600286 7.974758 47 H 11.254624 11.183741 4.657329 12.621735 12.560748 48 H 9.765419 8.823584 4.628496 10.997367 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065779 8.848587 0.000000 24 C 7.792443 2.540159 9.803150 0.000000 25 C 2.088318 7.661291 5.630093 7.918534 0.000000 26 C 8.851385 3.032193 11.106277 1.402987 9.050912 27 C 7.930063 3.775238 9.758721 1.402678 7.698215 28 C 9.879657 4.415258 12.209360 2.425239 9.864271 29 C 9.060511 4.958137 10.992455 2.425382 8.634660 30 C 9.979888 5.222073 12.164123 2.803842 9.679804 31 C 11.201499 6.627848 13.434239 4.233171 10.749993 32 H 4.947336 4.214903 4.833762 5.688160 6.037780 33 H 3.205686 3.820982 6.133927 4.623973 3.869279 34 H 2.649135 4.593442 5.115242 6.025266 4.136433 35 H 6.397500 4.862027 5.743177 4.889227 6.516802 36 H 6.149964 5.780854 4.329910 6.392617 6.577047 37 H 7.006404 4.633978 5.940667 5.357951 7.590263 38 H 3.680800 5.665397 5.137793 5.606097 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026400 8.506837 2.162106 9.978845 6.313537 41 H 5.784529 9.435142 2.144341 9.843349 5.558592 42 H 1.081200 6.936451 5.155699 8.182316 3.147902 43 H 7.607421 1.080565 9.819371 2.949651 8.467676 44 H 3.133651 8.481637 6.222733 8.482683 1.081334 45 H 9.022657 2.737011 11.352030 2.164309 9.449697 46 H 7.309936 4.035903 8.850438 2.145746 6.970391 47 H 10.742410 5.077365 13.201401 3.408886 10.787370 48 H 9.372465 5.899546 11.143879 3.409092 8.716673 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810155 6.137408 8.076995 7.516409 8.392070 33 H 5.716622 4.913635 6.811576 6.150892 7.004303 34 H 7.061218 6.471581 8.276098 7.777661 8.598575 35 H 6.222050 4.681337 7.161933 5.866672 7.015299 36 H 7.683682 6.360638 8.741672 7.599566 8.710867 37 H 6.510946 5.556116 7.609407 6.806624 7.744248 38 H 6.936646 5.244636 7.785594 6.317961 7.521583 39 H 8.811554 7.019143 9.696234 8.094238 9.382620 40 H 11.148403 10.234063 12.384022 11.564574 12.581119 41 H 11.224397 9.493883 12.157800 10.573600 11.867261 42 H 9.172660 8.482683 10.282016 9.669634 10.513939 43 H 2.926502 4.321256 4.262383 5.322706 5.304155 44 H 9.613603 8.111335 10.314278 8.924553 10.002765 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320145 3.263546 0.000000 34 H 9.958576 2.611846 1.780343 0.000000 35 H 8.257367 3.059554 4.242083 4.737529 0.000000 36 H 9.989866 2.501010 4.711166 4.534436 1.776647 37 H 9.054059 2.479002 4.849971 4.878903 1.774639 38 H 8.686691 4.034336 2.585392 3.458180 3.474122 39 H 10.530982 4.299394 4.528267 4.585512 3.528663 40 H 13.938368 4.494636 6.149186 4.652193 6.463429 41 H 13.012010 5.787591 6.604601 6.125177 5.557263 42 H 11.782185 4.908988 3.592254 2.550534 6.832420 43 H 6.639449 5.148674 4.663678 5.376072 5.918427 44 H 10.974765 6.969643 4.762682 5.188529 7.113231 45 H 4.582565 6.843813 5.922742 7.083108 6.687637 46 H 4.600573 5.566150 4.424459 5.963693 3.823715 47 H 2.673619 8.956550 7.701478 9.117140 8.181560 48 H 2.675608 8.044566 6.640948 8.301162 6.083949 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136413 4.685592 2.431614 0.000000 40 H 4.968741 6.161687 6.061822 4.950633 0.000000 41 H 4.505105 6.273836 4.788154 2.502344 4.298725 42 H 6.416389 7.182855 4.510510 5.360223 4.660060 43 H 6.816810 5.595015 6.660497 8.341608 9.345370 44 H 7.260888 8.336729 3.672705 4.689564 7.132970 45 H 7.995267 6.722456 7.465095 9.317531 11.187422 46 H 5.528232 4.943687 4.332776 5.999790 9.475935 47 H 9.728067 8.523231 8.816528 10.754365 13.287980 48 H 7.844811 7.220423 6.403075 8.068146 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601262 0.000000 44 H 5.831092 4.164493 9.289953 0.000000 45 H 11.663239 9.220879 2.266873 10.095233 0.000000 46 H 8.473801 7.927288 4.788888 7.358993 4.295807 47 H 13.209495 11.097360 4.713985 11.244248 2.455381 48 H 10.516989 10.071873 6.344089 8.886204 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708142875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 819 240. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000443 -0.000001924 -0.000001110 2 9 0.000000176 -0.000001117 -0.000000274 3 9 -0.000000081 0.000000410 -0.000000047 4 8 0.000000009 0.000000562 0.000000234 5 7 0.000000087 -0.000000262 0.000001398 6 7 -0.000000022 -0.000000313 -0.000000716 7 7 -0.000000503 -0.000000122 0.000001076 8 7 -0.000000525 -0.000000995 0.000002017 9 7 -0.000000276 0.000001253 0.000000022 10 6 -0.000000079 -0.000000054 0.000000036 11 6 0.000000080 -0.000000206 -0.000000763 12 6 0.000000038 -0.000000625 0.000000602 13 6 -0.000000000 0.000000168 -0.000000142 14 6 0.000000046 0.000000478 -0.000001207 15 6 0.000000124 0.000000028 -0.000000588 16 6 0.000000088 -0.000000472 -0.000000007 17 6 -0.000000168 0.000000768 0.000000106 18 6 0.000000054 -0.000000768 -0.000000683 19 6 0.000000059 -0.000000379 -0.000000102 20 6 -0.000000079 0.000000903 0.000000147 21 6 -0.000000082 -0.000000715 0.000001878 22 6 0.000000139 -0.000000714 -0.000000586 23 6 -0.000000011 0.000000358 -0.000000141 24 6 0.000000117 -0.000000150 -0.000000480 25 6 0.000000418 0.000000432 0.000002734 26 6 0.000000289 -0.000000405 -0.000000528 27 6 -0.000000091 0.000000646 -0.000000509 28 6 0.000000008 -0.000000113 -0.000000482 29 6 -0.000000068 0.000000997 -0.000000174 30 6 -0.000000058 0.000000617 -0.000000255 31 6 0.000000008 0.000001014 -0.000000211 32 1 0.000000169 -0.000000633 -0.000000945 33 1 0.000000033 -0.000000620 0.000000592 34 1 0.000000087 -0.000001113 0.000000442 35 1 -0.000000021 0.000000901 -0.000001069 36 1 0.000000027 0.000000666 -0.000001235 37 1 0.000000098 0.000000327 -0.000001782 38 1 -0.000000217 0.000000736 0.000000823 39 1 -0.000000206 0.000001187 0.000000287 40 1 0.000000115 -0.000000815 -0.000000257 41 1 -0.000000204 0.000001411 0.000000254 42 1 0.000000070 -0.000001361 0.000001546 43 1 0.000000269 -0.000001520 -0.000000887 44 1 -0.000000310 0.000000442 0.000002641 45 1 0.000000199 -0.000000941 -0.000000853 46 1 -0.000000118 0.000000870 -0.000000224 47 1 0.000000099 -0.000000349 -0.000000574 48 1 -0.000000229 0.000001513 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002734 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000077 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= 5.05D-11 DEPred=-1.90D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.65295761D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.468244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743406 -1.730753 2.573134 2 9 0 -3.567917 -1.090232 1.752930 3 9 0 -7.014344 -1.105427 -1.411762 4 8 0 -0.869915 0.259124 -1.274021 5 7 0 -2.106312 2.040718 0.703485 6 7 0 1.543504 -1.027872 0.242234 7 7 0 -1.797467 2.734075 -0.414083 8 7 0 -3.462450 3.760848 0.708595 9 7 0 8.630859 0.988194 -1.660702 10 6 0 -1.555182 -0.221013 -0.146502 11 6 0 -0.890257 -1.574976 0.260692 12 6 0 -1.417052 0.802586 1.005379 13 6 0 -3.035681 -0.462139 -0.472677 14 6 0 -0.804277 -2.529800 -0.933116 15 6 0 0.472517 -1.397056 0.874958 16 6 0 -3.968320 -0.881652 0.476789 17 6 0 -3.517371 -0.273629 -1.770357 18 6 0 2.644714 -0.978640 1.067317 19 6 0 -5.305810 -1.104433 0.193774 20 6 0 -4.851171 -0.484630 -2.105999 21 6 0 -3.101100 2.664938 1.355268 22 6 0 2.396623 -1.327553 2.372470 23 6 0 -5.725532 -0.896829 -1.112149 24 6 0 3.938129 -0.566816 0.502323 25 6 0 -2.640852 3.753588 -0.366383 26 6 0 5.121915 -0.608989 1.254151 27 6 0 3.997754 -0.117099 -0.824970 28 6 0 6.328521 -0.209941 0.703450 29 6 0 5.199920 0.283635 -1.386353 30 6 0 6.375436 0.240837 -0.624072 31 6 0 7.618767 0.652825 -1.196242 32 1 0 -1.537149 -2.017062 1.025089 33 1 0 -0.355841 1.022715 1.147678 34 1 0 -1.831619 0.413289 1.935271 35 1 0 -0.144040 -2.117010 -1.697065 36 1 0 -1.793260 -2.690964 -1.369762 37 1 0 -0.407322 -3.496449 -0.612088 38 1 0 -1.048426 1.217797 -1.335568 39 1 0 -2.809542 0.040319 -2.529202 40 1 0 -5.992639 -1.428039 0.966593 41 1 0 -5.212713 -0.335076 -3.117055 42 1 0 -3.517955 2.295149 2.281812 43 1 0 3.079461 -1.364557 3.209120 44 1 0 -2.653871 4.514881 -1.134202 45 1 0 5.107762 -0.963809 2.279566 46 1 0 3.082840 -0.086502 -1.406080 47 1 0 7.238775 -0.247434 1.292408 48 1 0 5.236079 0.631678 -2.413298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622014 4.273454 6.295632 0.000000 5 N 5.083352 3.611159 6.201715 2.934840 0.000000 6 N 2.562673 5.330358 8.716563 3.127295 4.790632 7 N 5.942575 4.738752 6.553850 2.779430 1.350959 8 N 7.164035 4.963339 6.386900 4.786865 2.190430 9 N 9.355744 12.836778 15.786627 9.536549 11.044638 10 C 3.867718 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680114 2.961049 6.388487 2.406320 1.448858 13 C 5.016756 2.372994 4.138291 2.419280 2.917426 14 C 3.915046 4.113989 6.389277 2.810449 5.026270 15 C 1.751724 4.146093 7.833724 3.027072 4.300936 16 C 5.226470 1.353649 3.590956 3.737221 3.472565 17 C 6.256464 3.617036 3.612382 2.745760 3.669766 18 C 2.539318 6.251344 9.972929 4.400743 5.641023 19 C 6.530440 2.334832 2.344533 4.867328 4.515370 20 C 7.399081 4.111548 2.355137 4.134702 4.669565 21 C 5.965360 3.804911 6.097998 4.204675 1.343158 22 C 1.713465 6.001324 10.145740 5.146330 5.865764 23 C 7.491589 3.591850 1.339521 4.993941 5.002445 24 C 3.981113 7.627497 11.131509 5.191807 6.585968 25 C 7.083217 5.367823 6.620444 4.021356 2.089085 26 C 4.708441 8.717428 12.435527 6.561045 7.718254 27 C 4.974110 8.051828 11.071921 4.902795 6.652216 28 C 6.082935 9.990786 13.539130 7.479832 8.729941 29 C 6.292520 9.413691 12.293022 6.070924 7.799730 30 C 6.769716 10.309809 13.480322 7.274468 8.771661 31 C 8.195134 11.699477 14.739940 8.498163 10.005617 32 H 2.771163 2.347932 6.063743 3.303352 4.110104 33 H 3.289659 3.892082 7.444151 2.590747 2.073110 34 H 3.410943 2.304030 6.353721 3.353833 2.059436 35 H 4.378511 4.967864 6.950235 2.520292 5.186507 36 H 4.785719 3.932297 5.456685 3.092693 5.175439 37 H 3.819359 4.623046 7.071718 3.841416 5.939488 38 H 5.213690 4.605828 6.402761 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320669 3.866057 40 H 6.931588 2.571326 2.608550 5.840306 5.215845 41 H 8.354730 5.195418 2.597564 4.754970 5.467234 42 H 5.869579 3.426809 6.118099 4.878675 2.132741 43 H 2.448619 6.810535 11.104261 6.191322 6.690766 44 H 8.018340 6.370895 7.118892 4.616657 3.130239 45 H 4.440945 8.692568 12.672467 7.060890 7.972082 46 H 4.900067 7.430975 10.148466 3.970034 5.991880 47 H 6.784564 10.849285 14.532725 8.520212 9.639145 48 H 7.115455 9.891045 12.413439 6.222532 8.100027 6 7 8 9 10 6 N 0.000000 7 N 5.073961 0.000000 8 N 6.943263 2.255402 0.000000 9 N 7.610275 10.646696 12.631283 0.000000 10 C 3.225522 2.977054 4.497119 10.368723 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563405 2.426982 3.608746 10.397257 1.547147 13 C 4.669056 3.428176 4.405809 11.816219 1.535060 14 C 3.024783 5.381840 7.023770 10.095913 2.552081 15 C 1.297555 4.886789 6.489654 8.870035 2.556955 16 C 5.518749 4.310422 4.675729 12.915281 2.578404 17 C 5.498350 3.720730 4.735528 12.214078 2.547520 18 C 1.376899 5.975933 7.738790 6.866181 4.436945 19 C 6.849913 5.235658 5.228191 14.214392 3.868259 20 C 6.833826 4.748447 5.279637 13.569549 3.843523 21 C 6.037221 2.198828 1.322792 12.228917 3.601928 22 C 2.314201 6.469319 7.936563 7.777844 4.815227 23 C 7.395296 5.394484 5.489134 14.490003 4.333707 24 C 2.452437 6.680774 8.575535 5.396151 5.542294 25 C 6.382915 1.324001 1.353016 11.677934 4.126073 26 C 3.742254 7.863646 9.648027 4.833223 6.833446 27 C 2.826973 6.471678 8.546633 4.835885 5.595196 28 C 4.876281 8.714803 10.565524 3.510769 7.929395 29 C 4.212093 7.477526 9.566424 3.513262 6.886458 30 C 5.070274 8.547320 10.533303 2.592311 7.958397 31 C 6.465507 9.675166 11.665401 1.162981 9.275068 32 H 3.328931 4.971145 6.098458 10.937706 2.144467 33 H 2.938068 2.728761 4.164275 9.415358 2.158745 34 H 4.041630 3.302527 3.920522 11.078131 2.193749 35 H 2.791937 5.283265 7.165769 9.308194 2.826725 36 H 4.061822 5.508574 6.980805 11.058169 2.766533 37 H 3.260286 6.386794 7.984132 10.143980 3.501833 38 H 3.774995 1.925953 4.058721 9.687466 1.934129 39 H 5.269810 3.571323 4.975133 11.512408 2.705360 40 H 7.581443 6.068685 5.778664 15.052826 4.731482 41 H 7.577021 5.328194 5.871593 13.982721 4.713250 42 H 6.389109 3.228094 2.150899 12.839207 4.010020 43 H 3.357817 7.328767 8.678652 7.750395 5.835050 44 H 7.087640 2.103157 2.149015 11.834689 4.960984 45 H 4.105943 8.283253 9.911552 5.634557 7.129683 46 H 2.443905 5.723382 7.881292 5.656883 4.807898 47 H 5.843634 9.667222 11.442175 3.490778 8.910939 48 H 4.841597 7.608396 9.757167 3.495431 7.210178 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902741 3.872680 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488342 17 C 3.566565 3.643390 1.396974 3.626590 4.917213 18 C 3.674546 4.435600 5.908066 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854416 5.825694 20 C 4.741194 4.809447 2.442182 4.683559 6.169302 21 C 4.905384 2.535113 3.622743 6.123512 5.431504 22 C 3.914640 4.577176 6.193039 4.755844 2.439171 23 C 5.071928 5.092635 2.798781 5.188198 6.527989 24 C 4.938430 5.550342 7.042416 5.329560 3.583102 25 C 5.643704 3.476756 4.235510 6.570781 6.145171 26 C 6.169790 6.694216 8.339657 6.602531 4.730934 27 C 5.215048 5.789311 7.050701 5.375159 4.117686 28 C 7.360035 7.817306 9.441142 7.677037 5.977578 29 C 6.577040 7.055070 8.319622 6.646144 5.503325 30 C 7.541239 7.980824 9.438550 7.701962 6.306682 31 C 8.915674 9.301376 10.737037 9.008108 7.717562 32 H 1.094629 2.822273 2.628058 2.152805 2.108484 33 H 2.796488 1.093103 3.465816 4.141396 2.572128 34 H 2.764701 1.090007 2.830963 4.236135 3.116192 35 H 2.164129 4.177057 3.549551 1.090838 2.741128 36 H 2.172377 4.241193 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777044 3.746619 39 H 3.751845 3.874706 2.129061 3.629613 4.942294 40 H 5.153076 5.090500 3.427544 5.633993 6.465880 41 H 5.624068 5.718022 3.427586 5.387087 7.027504 42 H 5.095841 2.875903 3.927141 6.401558 5.615647 43 H 4.949361 5.456337 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035288 7.286218 6.982982 45 H 6.358114 6.878728 8.610586 6.908391 4.862728 46 H 4.558419 5.182146 6.200697 4.615526 3.706005 47 H 8.301083 8.724005 10.427180 8.651754 6.875910 48 H 7.039285 7.482026 8.566473 6.976517 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755276 4.310219 6.809769 4.518625 4.996288 22 C 6.656195 7.297198 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799712 1.470285 9.264699 9.168528 25 C 4.894748 4.354068 7.237865 5.569215 5.086675 26 C 9.127486 9.159551 2.511588 10.493204 10.524663 27 C 8.107864 7.575973 2.480669 9.411110 8.948721 28 C 10.321216 10.152111 3.780705 11.679792 11.530567 29 C 9.427927 8.743521 3.760706 10.714192 10.106066 30 C 10.462560 9.972275 4.273898 11.786863 11.347208 31 C 11.807380 11.189347 5.703207 13.117347 12.554713 32 H 2.738682 3.843873 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607660 5.471461 5.750347 34 H 2.893015 4.128595 4.767428 4.172086 5.124043 35 H 4.569120 3.844838 4.088380 5.589674 4.998897 36 H 3.378497 2.996088 5.344813 4.159295 3.841976 37 H 4.550112 4.626074 4.298219 5.510566 5.572308 38 H 4.027171 2.917033 4.923157 5.084974 4.237062 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681441 4.797781 7.083162 4.371898 5.362604 43 H 7.574302 8.336877 2.219293 8.914749 9.587476 44 H 5.783220 4.907154 7.943580 6.353975 5.546858 45 H 9.253757 9.553593 2.745246 10.621337 10.892344 46 H 7.341411 6.612903 2.665625 8.600301 7.974768 47 H 11.254619 11.183733 4.657330 12.621730 12.560742 48 H 9.765435 8.823595 4.628496 10.997378 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065764 8.848587 0.000000 24 C 7.792464 2.540160 9.803151 0.000000 25 C 2.088318 7.661297 5.630079 7.918556 0.000000 26 C 8.851373 3.032192 11.106275 1.402987 9.050899 27 C 7.930126 3.775241 9.758727 1.402679 7.698286 28 C 9.879654 4.415258 12.209357 2.425239 9.864267 29 C 9.060575 4.958140 10.992460 2.425382 8.634733 30 C 9.979920 5.222075 12.164125 2.803843 9.679839 31 C 11.201534 6.627850 13.434240 4.233172 10.750032 32 H 4.947331 4.214904 4.833763 5.688160 6.037777 33 H 3.205688 3.820986 6.133926 4.623989 3.869279 34 H 2.649134 4.593441 5.115245 6.025275 4.136432 35 H 6.397497 4.862029 5.743171 4.889225 6.516802 36 H 6.149952 5.780857 4.329902 6.392615 6.577038 37 H 7.006398 4.633984 5.940660 5.357948 7.590261 38 H 3.680800 5.665396 5.137789 5.606106 3.147280 39 H 4.697099 7.280221 3.374801 7.422252 4.300536 40 H 5.026382 8.506839 2.162106 9.978848 6.313522 41 H 5.784519 9.435141 2.144341 9.843348 5.558582 42 H 1.081201 6.936456 5.155685 8.182336 3.147903 43 H 7.607427 1.080565 9.819371 2.949653 8.467681 44 H 3.133651 8.481644 6.222715 8.482708 1.081334 45 H 9.022614 2.737009 11.352025 2.164310 9.449651 46 H 7.310033 4.035907 8.850448 2.145746 6.970503 47 H 10.742387 5.077364 13.201396 3.408886 10.787344 48 H 9.372555 5.899549 11.143887 3.409092 8.716778 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137404 8.076998 7.516406 8.392070 33 H 5.716608 4.913686 6.811569 6.150937 7.004322 34 H 7.061205 6.471617 8.276091 7.777695 8.598589 35 H 6.222065 4.681310 7.161943 5.866648 7.015293 36 H 7.683696 6.360615 8.741682 7.599545 8.710861 37 H 6.510971 5.556080 7.609425 6.806591 7.744240 38 H 6.936635 5.244673 7.785588 6.317996 7.521596 39 H 8.811548 7.019150 9.696229 8.094244 9.382619 40 H 11.148401 10.234072 12.384022 11.564583 12.581123 41 H 11.224393 9.493886 12.157795 10.573602 11.867259 42 H 9.172648 8.482743 10.282013 9.669693 10.513970 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613591 8.111411 10.314276 8.924632 10.002804 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320165 3.263550 0.000000 34 H 9.958591 2.611847 1.780344 0.000000 35 H 8.257360 3.059553 4.242086 4.737531 0.000000 36 H 9.989859 2.501010 4.711166 4.534435 1.776647 37 H 9.054050 2.479001 4.849976 4.878905 1.774639 38 H 8.686705 4.034336 2.585390 3.458181 3.474123 39 H 10.530982 4.299394 4.528266 4.585516 3.528657 40 H 13.938373 4.494637 6.149185 4.652195 6.463425 41 H 13.012008 5.787591 6.604600 6.125181 5.557256 42 H 11.782218 4.908982 3.592258 2.550533 6.832416 43 H 6.639453 5.148674 4.663681 5.376071 5.918429 44 H 10.974809 6.969640 4.762682 5.188528 7.113230 45 H 4.582564 6.843822 5.922703 7.083075 6.687668 46 H 4.600573 5.566143 4.424541 5.963751 3.823662 47 H 2.673619 8.956555 7.701456 9.117120 8.181579 48 H 2.675608 8.044560 6.641011 8.301210 6.083910 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136405 4.685586 2.431614 0.000000 40 H 4.968735 6.161682 6.061818 4.950633 0.000000 41 H 4.505097 6.273828 4.788151 2.502343 4.298725 42 H 6.416377 7.182848 4.510510 5.360221 4.660042 43 H 6.816812 5.595021 6.660496 8.341605 9.345371 44 H 7.260878 8.336726 3.672705 4.689559 7.132952 45 H 7.995297 6.722506 7.465069 9.317523 11.187418 46 H 5.528191 4.943621 4.332843 5.999804 9.475950 47 H 9.728085 8.523263 8.816511 10.754356 13.287976 48 H 7.844777 7.220371 6.403127 8.068156 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480481 7.601267 0.000000 44 H 5.831077 4.164493 9.289959 0.000000 45 H 11.663234 9.220836 2.266864 10.095188 0.000000 46 H 8.473808 7.927377 4.788895 7.359110 4.295808 47 H 13.209489 11.097337 4.713983 11.244222 2.455380 48 H 10.516992 10.071956 6.344095 8.886319 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704094283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000008 -0.000000426 -0.000000680 2 9 0.000000151 -0.000001106 -0.000000291 3 9 -0.000000010 0.000000425 -0.000000036 4 8 -0.000000221 0.000000695 0.000000253 5 7 -0.000000207 -0.000000852 0.000001176 6 7 0.000000067 0.000000368 -0.000000487 7 7 0.000000352 0.000000601 0.000002367 8 7 0.000000535 0.000000081 0.000002725 9 7 -0.000000085 0.000001304 -0.000000078 10 6 0.000000115 0.000000032 0.000000065 11 6 0.000000114 -0.000000167 -0.000000665 12 6 0.000000051 -0.000000664 0.000000579 13 6 -0.000000027 0.000000040 0.000000177 14 6 0.000000064 0.000000395 -0.000001309 15 6 0.000000196 -0.000001238 -0.000000948 16 6 0.000000053 -0.000000426 -0.000000221 17 6 -0.000000107 0.000000775 0.000000157 18 6 0.000000145 -0.000000030 -0.000000586 19 6 0.000000050 -0.000000343 -0.000000227 20 6 -0.000000160 0.000000878 0.000000138 21 6 -0.000000084 -0.000001042 0.000001418 22 6 0.000000344 -0.000001895 -0.000001116 23 6 -0.000000070 0.000000287 0.000000055 24 6 0.000000016 -0.000000007 -0.000000548 25 6 -0.000001181 -0.000000487 0.000001525 26 6 -0.000000020 -0.000000488 -0.000000737 27 6 -0.000000015 0.000000624 -0.000000135 28 6 0.000000082 -0.000000055 -0.000000548 29 6 -0.000000122 0.000000940 -0.000000158 30 6 -0.000000075 0.000000632 -0.000000295 31 6 -0.000000209 0.000000964 -0.000000086 32 1 0.000000153 -0.000000595 -0.000000881 33 1 0.000000048 -0.000000663 0.000000659 34 1 0.000000145 -0.000001157 0.000000348 35 1 -0.000000026 0.000000878 -0.000001079 36 1 0.000000022 0.000000602 -0.000001295 37 1 0.000000135 0.000000272 -0.000001795 38 1 -0.000000101 0.000000562 0.000000720 39 1 -0.000000154 0.000001241 0.000000256 40 1 0.000000148 -0.000000795 -0.000000318 41 1 -0.000000212 0.000001411 0.000000236 42 1 0.000000042 -0.000001436 0.000001484 43 1 0.000000325 -0.000001665 -0.000000911 44 1 -0.000000263 0.000000508 0.000002665 45 1 0.000000191 -0.000001035 -0.000000792 46 1 -0.000000097 0.000000893 -0.000000208 47 1 0.000000094 -0.000000368 -0.000000609 48 1 -0.000000184 0.000001529 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002725 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000596 RMS 0.000000110 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.73D-11 DEPred=-3.47D-11 R=-4.98D-01 Trust test=-4.98D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.56972543D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414379D-03 Quartic linear search produced a step of -0.63069. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 0.00000 1.87227 A3 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 -0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 -0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 0.00000 -0.00000 1.94433 A26 1.90721 0.00000 -0.00000 0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 0.00000 -0.00000 2.02880 A30 1.92203 0.00000 -0.00000 0.00000 -0.00000 1.92203 A31 1.93116 0.00000 0.00000 -0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 -0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 -0.00000 0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 -0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 0.00000 2.08604 A62 2.12760 -0.00000 -0.00000 0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 -0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 0.00000 2.15683 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 -0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 -0.00000 0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A77 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09049 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 0.00000 3.14116 D1 0.00650 -0.00000 -0.00001 0.00000 -0.00001 0.00649 D2 3.12269 -0.00000 -0.00000 0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00001 -0.00000 0.00001 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79057 0.00000 0.00000 -0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 0.00000 -0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 -0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00037 -0.00000 -0.00001 0.00000 -0.00001 0.00036 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3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00001 -3.12863 D105 3.13690 0.00000 -0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 -0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 -0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 0.00000 0.00000 -0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.080824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730739 2.573141 2 9 0 -3.567917 -1.090229 1.752933 3 9 0 -7.014347 -1.105431 -1.411756 4 8 0 -0.869916 0.259112 -1.274027 5 7 0 -2.106306 2.040718 0.703474 6 7 0 1.543501 -1.027871 0.242237 7 7 0 -1.797458 2.734071 -0.414097 8 7 0 -3.462430 3.760859 0.708582 9 7 0 8.630853 0.988208 -1.660696 10 6 0 -1.555183 -0.221019 -0.146504 11 6 0 -0.890259 -1.574980 0.260695 12 6 0 -1.417050 0.802585 1.005373 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804278 -2.529810 -0.933107 15 6 0 0.472515 -1.397057 0.874961 16 6 0 -3.968321 -0.881653 0.476791 17 6 0 -3.517373 -0.273638 -1.770357 18 6 0 2.644712 -0.978637 1.067319 19 6 0 -5.305812 -1.104434 0.193778 20 6 0 -4.851174 -0.484638 -2.105997 21 6 0 -3.101088 2.664947 1.355257 22 6 0 2.396621 -1.327549 2.372473 23 6 0 -5.725534 -0.896833 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640839 3.753587 -0.366400 26 6 0 5.121919 -0.609028 1.254139 27 6 0 3.997743 -0.117053 -0.824954 28 6 0 6.328524 -0.209976 0.703439 29 6 0 5.199908 0.283684 -1.386336 30 6 0 6.375431 0.240846 -0.624068 31 6 0 7.618762 0.652837 -1.196237 32 1 0 -1.537151 -2.017062 1.025095 33 1 0 -0.355839 1.022711 1.147672 34 1 0 -1.831619 0.413292 1.935265 35 1 0 -0.144042 -2.117023 -1.697059 36 1 0 -1.793261 -2.690977 -1.369753 37 1 0 -0.407322 -3.496457 -0.612076 38 1 0 -1.048424 1.217786 -1.335577 39 1 0 -2.809544 0.040308 -2.529203 40 1 0 -5.992640 -1.428036 0.966599 41 1 0 -5.212716 -0.335087 -3.117053 42 1 0 -3.517943 2.295164 2.281803 43 1 0 3.079460 -1.364548 3.209123 44 1 0 -2.653854 4.514878 -1.134221 45 1 0 5.107772 -0.963886 2.279541 46 1 0 3.082823 -0.086426 -1.406054 47 1 0 7.238784 -0.247501 1.292386 48 1 0 5.236061 0.631760 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790623 7 N 5.942565 4.738757 6.553856 2.779430 1.350959 8 N 7.164025 4.963350 6.386918 4.786867 2.190430 9 N 9.355744 12.836774 15.786627 9.536547 11.044622 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400742 5.641015 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804921 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865759 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131508 5.191806 6.585958 25 C 7.083207 5.367830 6.620453 4.021356 2.089085 26 C 4.708441 8.717431 12.435528 6.561051 7.718266 27 C 4.974109 8.051819 11.071917 4.902783 6.652179 28 C 6.082935 9.990788 13.539132 7.479837 8.729948 29 C 6.292520 9.413682 12.293019 6.070913 7.799695 30 C 6.769715 10.309805 13.480322 7.274465 8.771647 31 C 8.195134 11.699473 14.739940 8.498160 10.005602 32 H 2.771164 2.347931 6.063744 3.303352 4.110104 33 H 3.289647 3.892082 7.444151 2.590749 2.073110 34 H 3.410937 2.304029 6.353718 3.353833 2.059436 35 H 4.378513 4.967864 6.950238 2.520292 5.186506 36 H 4.785721 3.932298 5.456689 3.092694 5.175442 37 H 3.819362 4.623047 7.071723 3.841415 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426819 6.118110 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191323 6.690761 44 H 8.018330 6.370902 7.118904 4.616657 3.130240 45 H 4.440945 8.692575 12.672469 7.060901 7.972111 46 H 4.900066 7.430960 10.148460 3.970010 5.991821 47 H 6.784564 10.849290 14.532728 8.520221 9.639164 48 H 7.115454 9.891033 12.413434 6.222516 8.099976 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646676 12.631254 0.000000 10 C 3.225519 2.977055 4.497123 10.368719 0.000000 11 C 2.494565 4.454916 5.940357 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397247 1.547147 13 C 4.669055 3.428181 4.405818 11.816217 1.535060 14 C 3.024785 5.381842 7.023776 10.095917 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556954 16 C 5.518748 4.310428 4.675743 12.915279 2.578405 17 C 5.498350 3.720734 4.735538 12.214077 2.547520 18 C 1.376899 5.975923 7.738778 6.866181 4.436943 19 C 6.849912 5.235664 5.228207 14.214389 3.868260 20 C 6.833826 4.748452 5.279651 13.569548 3.843523 21 C 6.037212 2.198828 1.322792 12.228895 3.601931 22 C 2.314201 6.469314 7.936555 7.777843 4.815226 23 C 7.395296 5.394490 5.489151 14.490002 4.333707 24 C 2.452437 6.680762 8.575518 5.396151 5.542291 25 C 6.382905 1.324001 1.353016 11.677909 4.126075 26 C 3.742252 7.863656 9.648036 4.833223 6.833450 27 C 2.826975 6.471635 8.546585 4.835884 5.595184 28 C 4.876280 8.714808 10.565526 3.510769 7.929398 29 C 4.212094 7.477485 9.566375 3.513262 6.886448 30 C 5.070274 8.547302 10.533279 2.592311 7.958393 31 C 6.465507 9.675147 11.665374 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938059 2.728761 4.164272 9.415347 2.158745 34 H 4.041625 3.302527 3.920523 11.078122 2.193748 35 H 2.791939 5.283265 7.165773 9.308199 2.826725 36 H 4.061824 5.508579 6.980816 11.058174 2.766534 37 H 3.260287 6.386795 7.984137 10.143985 3.501833 38 H 3.774990 1.925953 4.058722 9.687457 1.934130 39 H 5.269809 3.571324 4.975140 11.512407 2.705360 40 H 7.581442 6.068691 5.778682 15.052823 4.731482 41 H 7.577021 5.328198 5.871606 13.982721 4.713250 42 H 6.389101 3.228093 2.150899 12.839186 4.010023 43 H 3.357817 7.328760 8.678641 7.750392 5.835050 44 H 7.087630 2.103157 2.149015 11.834661 4.960986 45 H 4.105938 8.283282 9.911583 5.634558 7.129692 46 H 2.443909 5.723314 7.881220 5.656883 4.807877 47 H 5.843633 9.667239 11.442192 3.490778 8.910946 48 H 4.841600 7.608337 9.757099 3.495431 7.210163 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550335 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169788 6.694225 8.339660 6.602520 4.730932 27 C 5.215050 5.789285 7.050693 5.375175 4.117688 28 C 7.360033 7.817312 9.441144 7.677030 5.977576 29 C 6.577042 7.055046 8.319615 6.646159 5.503326 30 C 7.541239 7.980814 9.438548 7.701965 6.306682 31 C 8.915675 9.301366 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035294 7.286220 6.982977 45 H 6.358109 6.878752 8.610592 6.908370 4.862724 46 H 4.558424 5.182102 6.200683 4.615557 3.706007 47 H 8.301080 8.724020 10.427185 8.651740 6.875908 48 H 7.039289 7.481991 8.566462 6.976540 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755286 4.310225 6.809759 4.518636 4.996296 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168527 25 C 4.894756 4.354072 7.237854 5.569223 5.086682 26 C 9.127489 9.159554 2.511587 10.493206 10.524665 27 C 8.107856 7.575967 2.480669 9.411104 8.948716 28 C 10.321217 10.152113 3.780704 11.679794 11.530569 29 C 9.427920 8.743516 3.760706 10.714186 10.106062 30 C 10.462557 9.972274 4.273898 11.786861 11.347207 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128592 4.767424 4.172084 5.124041 35 H 4.569121 3.844841 4.088381 5.589676 4.998900 36 H 3.378500 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626078 4.298220 5.510570 5.572313 38 H 4.027172 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681451 4.797786 7.083153 4.371909 5.362611 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783229 4.907160 7.943569 6.353985 5.546866 45 H 9.253763 9.553598 2.745244 10.621341 10.892347 46 H 7.341398 6.612893 2.665625 8.600291 7.974761 47 H 11.254623 11.183738 4.657330 12.621734 12.560746 48 H 9.765425 8.823587 4.628496 10.997370 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792451 2.540159 9.803150 0.000000 25 C 2.088318 7.661290 5.630088 7.918542 0.000000 26 C 8.851383 3.032193 11.106277 1.402987 9.050909 27 C 7.930085 3.775239 9.758722 1.402679 7.698240 28 C 9.879658 4.415258 12.209359 2.425239 9.864272 29 C 9.060535 4.958138 10.992456 2.425382 8.634686 30 C 9.979901 5.222074 12.164124 2.803842 9.679818 31 C 11.201513 6.627848 13.434239 4.233171 10.750008 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205686 3.820981 6.133926 4.623980 3.869279 34 H 2.649134 4.593440 5.115243 6.025270 4.136432 35 H 6.397499 4.862029 5.743174 4.889227 6.516802 36 H 6.149961 5.780856 4.329906 6.392616 6.577044 37 H 7.006402 4.633982 5.940665 5.357949 7.590263 38 H 3.680800 5.665395 5.137791 5.606100 3.147280 39 H 4.697102 7.280221 3.374801 7.422251 4.300537 40 H 5.026395 8.506838 2.162106 9.978847 6.313531 41 H 5.784526 9.435141 2.144341 9.843348 5.558588 42 H 1.081201 6.936450 5.155695 8.182324 3.147903 43 H 7.607418 1.080565 9.819371 2.949652 8.467673 44 H 3.133651 8.481637 6.222726 8.482693 1.081334 45 H 9.022644 2.737011 11.352029 2.164310 9.449684 46 H 7.309969 4.035904 8.850441 2.145746 6.970429 47 H 10.742405 5.077365 13.201400 3.408886 10.787364 48 H 9.372497 5.899547 11.143881 3.409092 8.716710 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716619 4.913653 6.811576 6.150909 7.004311 34 H 7.061215 6.471595 8.276098 7.777674 8.598582 35 H 6.222055 4.681328 7.161936 5.866664 7.015297 36 H 7.683686 6.360630 8.741675 7.599559 8.710865 37 H 6.510953 5.556103 7.609412 6.806612 7.744244 38 H 6.936643 5.244649 7.785593 6.317973 7.521588 39 H 8.811551 7.019145 9.696232 8.094239 9.382619 40 H 11.148403 10.234066 12.384023 11.564577 12.581120 41 H 11.224395 9.493883 12.157797 10.573600 11.867259 42 H 9.172657 8.482704 10.282017 9.669655 10.513951 43 H 2.926502 4.321258 4.262383 5.322707 5.304156 44 H 9.613601 8.111361 10.314280 8.924582 10.002780 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320154 3.263547 0.000000 34 H 9.958584 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299395 4.528266 4.585514 3.528660 40 H 13.938370 4.494637 6.149185 4.652193 6.463427 41 H 13.012008 5.787591 6.604601 6.125178 5.557260 42 H 11.782198 4.908986 3.592255 2.550533 6.832419 43 H 6.639451 5.148674 4.663675 5.376069 5.918430 44 H 10.974783 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843816 5.922730 7.083099 6.687647 46 H 4.600573 5.566148 4.424488 5.963713 3.823698 47 H 2.673619 8.956552 7.701472 9.117135 8.181566 48 H 2.675608 8.044564 6.640971 8.301180 6.083936 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968737 6.161685 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502343 4.298725 42 H 6.416385 7.182853 4.510510 5.360223 4.660055 43 H 6.816812 5.595020 6.660493 8.341606 9.345370 44 H 7.260884 8.336728 3.672705 4.689562 7.132963 45 H 7.995276 6.722472 7.465087 9.317528 11.187422 46 H 5.528218 4.943665 4.332799 5.999793 9.475940 47 H 9.728073 8.523240 8.816523 10.754361 13.287979 48 H 7.844799 7.220405 6.403094 8.068149 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831085 4.164493 9.289950 0.000000 45 H 11.663237 9.220866 2.266871 10.095220 0.000000 46 H 8.473802 7.927318 4.788890 7.359033 4.295808 47 H 13.209492 11.097354 4.713985 11.244242 2.455381 48 H 10.516988 10.071902 6.344091 8.886244 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706872603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001353 -0.000000892 2 9 0.000000171 -0.000001118 -0.000000239 3 9 -0.000000075 0.000000411 -0.000000044 4 8 -0.000000083 0.000000610 0.000000243 5 7 -0.000000163 -0.000000446 0.000001466 6 7 0.000000111 -0.000000019 -0.000000652 7 7 -0.000000072 0.000000123 0.000001541 8 7 -0.000000117 -0.000000684 0.000002408 9 7 -0.000000180 0.000001276 -0.000000031 10 6 -0.000000055 -0.000000036 0.000000062 11 6 0.000000052 -0.000000220 -0.000000766 12 6 0.000000028 -0.000000633 0.000000578 13 6 -0.000000051 0.000000118 -0.000000053 14 6 0.000000043 0.000000446 -0.000001253 15 6 0.000000157 -0.000000422 -0.000000697 16 6 0.000000062 -0.000000429 -0.000000228 17 6 -0.000000085 0.000000762 0.000000225 18 6 0.000000020 -0.000000467 -0.000000692 19 6 0.000000087 -0.000000364 -0.000000127 20 6 -0.000000107 0.000000893 0.000000149 21 6 -0.000000049 -0.000000856 0.000001648 22 6 0.000000229 -0.000001195 -0.000000793 23 6 -0.000000013 0.000000326 -0.000000038 24 6 0.000000100 -0.000000092 -0.000000514 25 6 -0.000000236 0.000000133 0.000002208 26 6 0.000000160 -0.000000402 -0.000000607 27 6 -0.000000063 0.000000596 -0.000000361 28 6 0.000000048 -0.000000074 -0.000000538 29 6 -0.000000057 0.000000971 -0.000000150 30 6 -0.000000046 0.000000625 -0.000000281 31 6 -0.000000159 0.000000969 -0.000000117 32 1 0.000000173 -0.000000625 -0.000000914 33 1 0.000000052 -0.000000625 0.000000617 34 1 0.000000128 -0.000001128 0.000000393 35 1 -0.000000023 0.000000892 -0.000001068 36 1 0.000000038 0.000000646 -0.000001252 37 1 0.000000112 0.000000305 -0.000001782 38 1 -0.000000164 0.000000680 0.000000777 39 1 -0.000000195 0.000001205 0.000000278 40 1 0.000000126 -0.000000807 -0.000000293 41 1 -0.000000218 0.000001412 0.000000233 42 1 0.000000091 -0.000001364 0.000001450 43 1 0.000000288 -0.000001585 -0.000000903 44 1 -0.000000286 0.000000484 0.000002627 45 1 0.000000188 -0.000000962 -0.000000828 46 1 -0.000000103 0.000000869 -0.000000211 47 1 0.000000085 -0.000000344 -0.000000593 48 1 -0.000000212 0.000001501 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002627 RMS 0.000000721 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 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -4.68D-11 DEPred=-4.08D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.04859887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.789716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730737 2.573134 2 9 0 -3.567919 -1.090239 1.752926 3 9 0 -7.014343 -1.105428 -1.411769 4 8 0 -0.869916 0.259132 -1.274019 5 7 0 -2.106317 2.040716 0.703495 6 7 0 1.543505 -1.027866 0.242232 7 7 0 -1.797472 2.734080 -0.414069 8 7 0 -3.462457 3.760844 0.708613 9 7 0 8.630867 0.988170 -1.660708 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890256 -1.574974 0.260687 12 6 0 -1.417055 0.802584 1.005384 13 6 0 -3.035682 -0.462137 -0.472678 14 6 0 -0.804273 -2.529794 -0.933122 15 6 0 0.472518 -1.397052 0.874955 16 6 0 -3.968321 -0.881655 0.476785 17 6 0 -3.517370 -0.273623 -1.770358 18 6 0 2.644714 -0.978633 1.067315 19 6 0 -5.305811 -1.104437 0.193769 20 6 0 -4.851170 -0.484625 -2.106002 21 6 0 -3.101107 2.664931 1.355280 22 6 0 2.396622 -1.327547 2.372468 23 6 0 -5.725531 -0.896828 -1.112155 24 6 0 3.938131 -0.566813 0.502322 25 6 0 -2.640862 3.753589 -0.366367 26 6 0 5.121911 -0.608961 1.254160 27 6 0 3.997762 -0.117127 -0.824981 28 6 0 6.328519 -0.209919 0.703457 29 6 0 5.199930 0.283600 -1.386366 30 6 0 6.375441 0.240826 -0.624076 31 6 0 7.618773 0.652807 -1.196247 32 1 0 -1.537146 -2.017063 1.025084 33 1 0 -0.355844 1.022714 1.147683 34 1 0 -1.831621 0.413282 1.935274 35 1 0 -0.144037 -2.117000 -1.697071 36 1 0 -1.793255 -2.690959 -1.369770 37 1 0 -0.407315 -3.496443 -0.612098 38 1 0 -1.048430 1.217805 -1.335562 39 1 0 -2.809541 0.040329 -2.529201 40 1 0 -5.992640 -1.428046 0.966586 41 1 0 -5.212711 -0.335068 -3.117058 42 1 0 -3.517961 2.295137 2.281822 43 1 0 3.079460 -1.364554 3.209119 44 1 0 -2.653882 4.514886 -1.134182 45 1 0 5.107753 -0.963754 2.279584 46 1 0 3.082852 -0.086549 -1.406099 47 1 0 7.238769 -0.247391 1.292423 48 1 0 5.236093 0.631618 -2.413320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083336 3.611158 6.201716 2.934841 0.000000 6 N 2.562674 5.330360 8.716564 3.127296 4.790632 7 N 5.942560 4.738752 6.553851 2.779432 1.350959 8 N 7.164018 4.963337 6.386902 4.786866 2.190430 9 N 9.355745 12.836785 15.786630 9.536556 11.044656 10 C 3.867711 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680099 2.961049 6.388487 2.406320 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917427 14 C 3.915052 4.113990 6.389279 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027071 4.300934 16 C 5.226467 1.353649 3.590956 3.737221 3.472565 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251346 9.972929 4.400743 5.641022 19 C 6.530438 2.334832 2.344533 4.867328 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965343 3.804909 6.097998 4.204675 1.343158 22 C 1.713465 6.001325 10.145740 5.146328 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627501 11.131510 5.191809 6.585972 25 C 7.083201 5.367821 6.620441 4.021357 2.089085 26 C 4.708441 8.717428 12.435526 6.561042 7.718245 27 C 4.974111 8.051838 11.071925 4.902805 6.652241 28 C 6.082935 9.990787 13.539131 7.479832 8.729938 29 C 6.292521 9.413701 12.293026 6.070935 7.799758 30 C 6.769717 10.309815 13.480325 7.274473 8.771674 31 C 8.195135 11.699484 14.739943 8.498169 10.005633 32 H 2.771163 2.347934 6.063745 3.303351 4.110102 33 H 3.289642 3.892083 7.444151 2.590747 2.073110 34 H 3.410928 2.304031 6.353722 3.353833 2.059436 35 H 4.378516 4.967866 6.950236 2.520293 5.186508 36 H 4.785724 3.932298 5.456687 3.092694 5.175441 37 H 3.819368 4.623048 7.071721 3.841416 5.939488 38 H 5.213681 4.605828 6.402760 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215844 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869561 3.426806 6.118100 4.878675 2.132741 43 H 2.448618 6.810536 11.104261 6.191321 6.690762 44 H 8.018325 6.370893 7.118890 4.616658 3.130240 45 H 4.440945 8.692563 12.672465 7.060883 7.972058 46 H 4.900068 7.430988 10.148472 3.970052 5.991921 47 H 6.784564 10.849284 14.532724 8.520209 9.639134 48 H 7.115455 9.891058 12.413445 6.222548 8.100067 6 7 8 9 10 6 N 0.000000 7 N 5.073963 0.000000 8 N 6.943264 2.255401 0.000000 9 N 7.610275 10.646716 12.631306 0.000000 10 C 3.225522 2.977056 4.497119 10.368729 0.000000 11 C 2.494566 4.454917 5.940354 10.045558 1.562417 12 C 3.563406 2.426982 3.608746 10.397269 1.547147 13 C 4.669057 3.428178 4.405810 11.816225 1.535060 14 C 3.024782 5.381843 7.023772 10.095906 2.552081 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518751 4.310423 4.675729 12.915287 2.578404 17 C 5.498350 3.720732 4.735530 12.214082 2.547520 18 C 1.376899 5.975932 7.738789 6.866181 4.436945 19 C 6.849915 5.235659 5.228191 14.214396 3.868260 20 C 6.833826 4.748449 5.279639 13.569552 3.843523 21 C 6.037221 2.198828 1.322792 12.228938 3.601928 22 C 2.314201 6.469315 7.936558 7.777845 4.815225 23 C 7.395297 5.394485 5.489136 14.490007 4.333707 24 C 2.452437 6.680779 8.575539 5.396151 5.542296 25 C 6.382917 1.324002 1.353016 11.677959 4.126073 26 C 3.742255 7.863636 9.648015 4.833223 6.833443 27 C 2.826972 6.471706 8.546663 4.835884 5.595206 28 C 4.876282 8.714799 10.565519 3.510769 7.929395 29 C 4.212092 7.477556 9.566458 3.513262 6.886468 30 C 5.070274 8.547334 10.533319 2.592311 7.958402 31 C 6.465506 9.675183 11.665421 1.162981 9.275074 32 H 3.328931 4.971146 6.098457 10.937705 2.144467 33 H 2.938069 2.728761 4.164275 9.415372 2.158745 34 H 4.041630 3.302527 3.920522 11.078142 2.193748 35 H 2.791936 5.283268 7.165772 9.308187 2.826725 36 H 4.061821 5.508578 6.980808 11.058162 2.766534 37 H 3.260284 6.386796 7.984133 10.143967 3.501833 38 H 3.774996 1.925955 4.058723 9.687478 1.934129 39 H 5.269809 3.571325 4.975136 11.512411 2.705360 40 H 7.581445 6.068685 5.778664 15.052831 4.731482 41 H 7.577021 5.328196 5.871596 13.982723 4.713250 42 H 6.389109 3.228093 2.150898 12.839226 4.010019 43 H 3.357817 7.328763 8.678647 7.750396 5.835049 44 H 7.087642 2.103157 2.149015 11.834717 4.960985 45 H 4.105945 8.283229 9.911522 5.634557 7.129676 46 H 2.443903 5.723428 7.881339 5.656882 4.807914 47 H 5.843635 9.667209 11.442159 3.490778 8.910936 48 H 4.841596 7.608442 9.757218 3.495431 7.210193 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488343 17 C 3.566565 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435599 5.908066 4.278244 2.220476 19 C 4.441059 4.406571 2.451568 4.854417 5.825695 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905383 2.535112 3.622743 6.123512 5.431501 22 C 3.914640 4.577172 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550345 7.042417 5.329558 3.583102 25 C 5.643704 3.476757 4.235509 6.570782 6.145170 26 C 6.169791 6.694208 8.339655 6.602535 4.730935 27 C 5.215047 5.789331 7.050708 5.375147 4.117686 28 C 7.360035 7.817303 9.441142 7.677039 5.977578 29 C 6.577039 7.055090 8.319630 6.646132 5.503325 30 C 7.541239 7.980833 9.438554 7.701957 6.306682 31 C 8.915674 9.301387 10.737042 9.008102 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141395 2.572126 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874706 2.129061 3.629614 4.942293 40 H 5.153077 5.090501 3.427544 5.633994 6.465882 41 H 5.624069 5.718023 3.427586 5.387089 7.027504 42 H 5.095839 2.875903 3.927140 6.401557 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982981 45 H 6.358117 6.878710 8.610581 6.908402 4.862729 46 H 4.558417 5.182178 6.200709 4.615506 3.706004 47 H 8.301084 8.723996 10.427177 8.651759 6.875910 48 H 7.039284 7.482055 8.566485 6.976499 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755274 4.310220 6.809768 4.518624 4.996289 22 C 6.656195 7.297196 1.373577 8.007745 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264702 9.168529 25 C 4.894746 4.354067 7.237865 5.569212 5.086674 26 C 9.127485 9.159549 2.511588 10.493203 10.524662 27 C 8.107871 7.575978 2.480669 9.411116 8.948725 28 C 10.321216 10.152110 3.780705 11.679793 11.530567 29 C 9.427935 8.743527 3.760706 10.714199 10.106070 30 C 10.462565 9.972278 4.273898 11.786867 11.347210 31 C 11.807386 11.189351 5.703207 13.117352 12.554716 32 H 2.738684 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493407 3.607658 5.471462 5.750348 34 H 2.893015 4.128595 4.767426 4.172087 5.124044 35 H 4.569122 3.844839 4.088379 5.589675 4.998898 36 H 3.378499 2.996090 5.344812 4.159297 3.841978 37 H 4.550114 4.626075 4.298218 5.510569 5.572311 38 H 4.027170 2.917031 4.923157 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681439 4.797781 7.083161 4.371897 5.362605 43 H 7.574302 8.336876 2.219293 8.914750 9.587476 44 H 5.783219 4.907153 7.943580 6.353973 5.546857 45 H 9.253753 9.553589 2.745246 10.621334 10.892341 46 H 7.341422 6.612913 2.665625 8.600310 7.974775 47 H 11.254617 11.183731 4.657330 12.621729 12.560740 48 H 9.765446 8.823604 4.628496 10.997388 10.153489 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065764 8.848587 0.000000 24 C 7.792469 2.540160 9.803153 0.000000 25 C 2.088318 7.661293 5.630077 7.918563 0.000000 26 C 8.851362 3.032191 11.106274 1.402987 9.050889 27 C 7.930153 3.775242 9.758731 1.402679 7.698318 28 C 9.879649 4.415258 12.209357 2.425239 9.864264 29 C 9.060605 4.958141 10.992466 2.425382 8.634769 30 C 9.979934 5.222075 12.164128 2.803843 9.679857 31 C 11.201552 6.627850 13.434244 4.233171 10.750054 32 H 4.947329 4.214903 4.833765 5.688160 6.037776 33 H 3.205689 3.820981 6.133926 4.623992 3.869281 34 H 2.649134 4.593437 5.115247 6.025277 4.136432 35 H 6.397498 4.862030 5.743172 4.889223 6.516804 36 H 6.149954 5.780857 4.329904 6.392613 6.577040 37 H 7.006398 4.633984 5.940662 5.357944 7.590262 38 H 3.680800 5.665394 5.137788 5.606110 3.147281 39 H 4.697100 7.280219 3.374801 7.422252 4.300535 40 H 5.026381 8.506840 2.162106 9.978851 6.313519 41 H 5.784520 9.435140 2.144341 9.843349 5.558581 42 H 1.081200 6.936451 5.155685 8.182340 3.147902 43 H 7.607422 1.080565 9.819371 2.949653 8.467678 44 H 3.133651 8.481640 6.222714 8.482715 1.081334 45 H 9.022587 2.737007 11.352023 2.164310 9.449625 46 H 7.310075 4.035908 8.850456 2.145746 6.970553 47 H 10.742374 5.077363 13.201395 3.408886 10.787332 48 H 9.372599 5.899550 11.143895 3.409092 8.716831 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516404 8.392069 33 H 5.716599 4.913709 6.811566 6.150961 7.004332 34 H 7.061197 6.471634 8.276088 7.777712 8.598597 35 H 6.222070 4.681296 7.161946 5.866634 7.015287 36 H 7.683700 6.360604 8.741684 7.599534 8.710856 37 H 6.510977 5.556060 7.609427 6.806571 7.744231 38 H 6.936631 5.244692 7.785587 6.318015 7.521606 39 H 8.811546 7.019155 9.696228 8.094250 9.382622 40 H 11.148401 10.234078 12.384023 11.564590 12.581127 41 H 11.224392 9.493889 12.157795 10.573605 11.867261 42 H 9.172637 8.482767 10.282009 9.669721 10.513983 43 H 2.926498 4.321263 4.262382 5.322713 5.304160 44 H 9.613581 8.111444 10.314273 8.924671 10.002823 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320178 3.263548 0.000000 34 H 9.958601 2.611845 1.780344 0.000000 35 H 8.257353 3.059554 4.242086 4.737531 0.000000 36 H 9.989853 2.501010 4.711166 4.534434 1.776647 37 H 9.054038 2.479002 4.849975 4.878903 1.774639 38 H 8.686716 4.034335 2.585391 3.458181 3.474125 39 H 10.530985 4.299394 4.528266 4.585516 3.528657 40 H 13.938377 4.494639 6.149186 4.652196 6.463427 41 H 13.012010 5.787592 6.604600 6.125182 5.557257 42 H 11.782235 4.908980 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663677 5.376067 5.918429 44 H 10.974833 6.969640 4.762683 5.188529 7.113233 45 H 4.582564 6.843824 5.922681 7.083056 6.687680 46 H 4.600573 5.566140 4.424579 5.963777 3.823638 47 H 2.673619 8.956556 7.701445 9.117111 8.181585 48 H 2.675608 8.044558 6.641044 8.301236 6.083890 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136408 4.685587 2.431612 0.000000 40 H 4.968736 6.161685 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788150 2.502343 4.298725 42 H 6.416377 7.182847 4.510510 5.360221 4.660041 43 H 6.816812 5.595020 6.660494 8.341604 9.345373 44 H 7.260881 8.336728 3.672707 4.689560 7.132950 45 H 7.995307 6.722523 7.465057 9.317518 11.187415 46 H 5.528172 4.943590 4.332875 5.999813 9.475959 47 H 9.728091 8.523270 8.816505 10.754354 13.287975 48 H 7.844760 7.220343 6.403156 8.068165 11.905899 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601262 0.000000 44 H 5.831076 4.164493 9.289957 0.000000 45 H 11.663232 9.220809 2.266859 10.095161 0.000000 46 H 8.473813 7.927416 4.788897 7.359162 4.295808 47 H 13.209487 11.097323 4.713981 11.244209 2.455379 48 H 10.516998 10.071997 6.344098 8.886376 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703538095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2864 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000268 -0.000001336 -0.000000963 2 9 0.000000197 -0.000001087 -0.000000364 3 9 -0.000000011 0.000000434 -0.000000039 4 8 -0.000000234 0.000000732 0.000000264 5 7 0.000000014 -0.000000585 0.000001003 6 7 0.000000010 -0.000000190 -0.000000534 7 7 -0.000000143 0.000000149 0.000001815 8 7 -0.000000093 -0.000000298 0.000002195 9 7 -0.000000096 0.000001297 -0.000000062 10 6 0.000000124 0.000000071 -0.000000012 11 6 0.000000149 -0.000000126 -0.000000648 12 6 -0.000000009 -0.000000554 0.000000529 13 6 0.000000024 0.000000064 0.000000263 14 6 0.000000065 0.000000470 -0.000001210 15 6 0.000000010 -0.000000446 -0.000000832 16 6 0.000000121 -0.000000483 -0.000000074 17 6 -0.000000155 0.000000785 0.000000038 18 6 0.000000304 -0.000000337 -0.000000586 19 6 0.000000019 -0.000000342 -0.000000239 20 6 -0.000000161 0.000000875 0.000000106 21 6 0.000000036 -0.000000846 0.000001748 22 6 0.000000239 -0.000001169 -0.000000920 23 6 -0.000000115 0.000000281 0.000000016 24 6 0.000000001 -0.000000108 -0.000000588 25 6 -0.000000264 -0.000000147 0.000002260 26 6 -0.000000027 -0.000000463 -0.000000702 27 6 -0.000000042 0.000000582 -0.000000101 28 6 0.000000113 -0.000000078 -0.000000550 29 6 -0.000000153 0.000000986 -0.000000177 30 6 -0.000000062 0.000000606 -0.000000252 31 6 -0.000000142 0.000001004 -0.000000132 32 1 0.000000113 -0.000000661 -0.000000913 33 1 -0.000000010 -0.000000631 0.000000627 34 1 0.000000104 -0.000001140 0.000000409 35 1 -0.000000029 0.000000887 -0.000001064 36 1 -0.000000003 0.000000619 -0.000001286 37 1 0.000000131 0.000000286 -0.000001796 38 1 -0.000000072 0.000000593 0.000000739 39 1 -0.000000161 0.000001224 0.000000260 40 1 0.000000145 -0.000000795 -0.000000303 41 1 -0.000000198 0.000001411 0.000000257 42 1 -0.000000030 -0.000001468 0.000001638 43 1 0.000000293 -0.000001569 -0.000000893 44 1 -0.000000293 0.000000441 0.000002675 45 1 0.000000205 -0.000001018 -0.000000817 46 1 -0.000000109 0.000000906 -0.000000213 47 1 0.000000108 -0.000000371 -0.000000616 48 1 -0.000000178 0.000001544 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 Search for a local minimum. Step number 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= 8.64D-12 DEPred=-1.79D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.37968277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00482 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.123209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730749 2.573139 2 9 0 -3.567916 -1.090230 1.752934 3 9 0 -7.014350 -1.105429 -1.411750 4 8 0 -0.869918 0.259106 -1.274031 5 7 0 -2.106300 2.040717 0.703469 6 7 0 1.543499 -1.027873 0.242237 7 7 0 -1.797449 2.734068 -0.414102 8 7 0 -3.462415 3.760865 0.708577 9 7 0 8.630848 0.988224 -1.660691 10 6 0 -1.555183 -0.221022 -0.146506 11 6 0 -0.890261 -1.574983 0.260695 12 6 0 -1.417048 0.802583 1.005369 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804281 -2.529815 -0.933107 15 6 0 0.472514 -1.397061 0.874960 16 6 0 -3.968321 -0.881654 0.476793 17 6 0 -3.517376 -0.273639 -1.770356 18 6 0 2.644710 -0.978641 1.067319 19 6 0 -5.305813 -1.104433 0.193782 20 6 0 -4.851178 -0.484639 -2.105994 21 6 0 -3.101078 2.664953 1.355253 22 6 0 2.396620 -1.327558 2.372471 23 6 0 -5.725537 -0.896832 -1.112141 24 6 0 3.938124 -0.566813 0.502326 25 6 0 -2.640825 3.753588 -0.366407 26 6 0 5.121917 -0.609029 1.254140 27 6 0 3.997740 -0.117048 -0.824951 28 6 0 6.328521 -0.209974 0.703440 29 6 0 5.199904 0.283693 -1.386332 30 6 0 6.375427 0.240854 -0.624065 31 6 0 7.618757 0.652849 -1.196233 32 1 0 -1.537153 -2.017064 1.025095 33 1 0 -0.355836 1.022706 1.147668 34 1 0 -1.831618 0.413292 1.935262 35 1 0 -0.144044 -2.117029 -1.697059 36 1 0 -1.793263 -2.690981 -1.369753 37 1 0 -0.407325 -3.496462 -0.612074 38 1 0 -1.048421 1.217781 -1.335580 39 1 0 -2.809548 0.040306 -2.529203 40 1 0 -5.992640 -1.428034 0.966604 41 1 0 -5.212721 -0.335087 -3.117049 42 1 0 -3.517934 2.295172 2.281799 43 1 0 3.079459 -1.364559 3.209121 44 1 0 -2.653838 4.514878 -1.134228 45 1 0 5.107771 -0.963892 2.279540 46 1 0 3.082819 -0.086420 -1.406051 47 1 0 7.238782 -0.247500 1.292387 48 1 0 5.236056 0.631774 -2.413265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083347 3.611167 6.201721 2.934840 0.000000 6 N 2.562673 5.330352 8.716563 3.127293 4.790618 7 N 5.942568 4.738761 6.553861 2.779429 1.350959 8 N 7.164029 4.963359 6.386928 4.786866 2.190430 9 N 9.355744 12.836769 15.786626 9.536544 11.044607 10 C 3.867717 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391586 3.840325 12 C 3.680110 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113988 6.389282 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256464 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251339 9.972928 4.400743 5.641011 19 C 6.530436 2.334832 2.344533 4.867328 4.515377 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965355 3.804929 6.098014 4.204676 1.343158 22 C 1.713465 6.001320 10.145740 5.146334 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627491 11.131508 5.191806 6.585950 25 C 7.083210 5.367837 6.620461 4.021355 2.089085 26 C 4.708441 8.717427 12.435528 6.561051 7.718259 27 C 4.974109 8.051814 11.071917 4.902780 6.652167 28 C 6.082935 9.990783 13.539131 7.479836 8.729938 29 C 6.292519 9.413677 12.293019 6.070910 7.799681 30 C 6.769715 10.309800 13.480321 7.274463 8.771634 31 C 8.195134 11.699468 14.739939 8.498158 10.005587 32 H 2.771163 2.347928 6.063742 3.303352 4.110105 33 H 3.289651 3.892082 7.444151 2.590751 2.073110 34 H 3.410941 2.304029 6.353716 3.353833 2.059437 35 H 4.378511 4.967864 6.950240 2.520291 5.186505 36 H 4.785719 3.932298 5.456692 3.092693 5.175443 37 H 3.819358 4.623046 7.071725 3.841415 5.939488 38 H 5.213688 4.605832 6.402766 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320668 3.866054 40 H 6.931583 2.571326 2.608550 5.840306 5.215853 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869574 3.426827 6.118114 4.878676 2.132741 43 H 2.448619 6.810531 11.104260 6.191326 6.690763 44 H 8.018333 6.370909 7.118914 4.616655 3.130240 45 H 4.440945 8.692572 12.672469 7.060903 7.972107 46 H 4.900065 7.430955 10.148460 3.970006 5.991806 47 H 6.784565 10.849286 14.532727 8.520220 9.639155 48 H 7.115453 9.891027 12.413434 6.222511 8.099959 6 7 8 9 10 6 N 0.000000 7 N 5.073945 0.000000 8 N 6.943246 2.255401 0.000000 9 N 7.610275 10.646657 12.631230 0.000000 10 C 3.225517 2.977055 4.497124 10.368715 0.000000 11 C 2.494566 4.454915 5.940358 10.045559 1.562417 12 C 3.563394 2.426982 3.608746 10.397237 1.547147 13 C 4.669054 3.428183 4.405823 11.816214 1.535060 14 C 3.024786 5.381841 7.023778 10.095922 2.552081 15 C 1.297555 4.886782 6.489650 8.870035 2.556954 16 C 5.518746 4.310432 4.675751 12.915275 2.578405 17 C 5.498350 3.720736 4.735542 12.214076 2.547520 18 C 1.376899 5.975917 7.738772 6.866181 4.436942 19 C 6.849911 5.235669 5.228217 14.214387 3.868260 20 C 6.833826 4.748456 5.279657 13.569548 3.843523 21 C 6.037206 2.198828 1.322792 12.228876 3.601933 22 C 2.314201 6.469313 7.936554 7.777843 4.815228 23 C 7.395295 5.394495 5.489160 14.490001 4.333708 24 C 2.452437 6.680752 8.575507 5.396151 5.542289 25 C 6.382898 1.324001 1.353016 11.677886 4.126075 26 C 3.742252 7.863647 9.648024 4.833224 6.833449 27 C 2.826975 6.471620 8.546568 4.835885 5.595181 28 C 4.876280 8.714796 10.565511 3.510769 7.929396 29 C 4.212094 7.477467 9.566355 3.513262 6.886443 30 C 5.070274 8.547286 10.533260 2.592311 7.958390 31 C 6.465507 9.675129 11.665352 1.162981 9.275060 32 H 3.328931 4.971146 6.098466 10.937708 2.144468 33 H 2.938053 2.728760 4.164271 9.415336 2.158745 34 H 4.041622 3.302527 3.920523 11.078114 2.193748 35 H 2.791940 5.283263 7.165774 9.308203 2.826724 36 H 4.061825 5.508579 6.980820 11.058178 2.766535 37 H 3.260290 6.386794 7.984140 10.143992 3.501833 38 H 3.774986 1.925952 4.058722 9.687447 1.934130 39 H 5.269811 3.571324 4.975140 11.512407 2.705359 40 H 7.581440 6.068697 5.778693 15.052820 4.731482 41 H 7.577022 5.328201 5.871611 13.982723 4.713250 42 H 6.389096 3.228093 2.150899 12.839168 4.010024 43 H 3.357817 7.328760 8.678641 7.750392 5.835051 44 H 7.087622 2.103157 2.149015 11.834635 4.960986 45 H 4.105938 8.283276 9.911576 5.634558 7.129692 46 H 2.443909 5.723297 7.881202 5.656883 4.807872 47 H 5.843633 9.667228 11.442178 3.490778 8.910944 48 H 4.841600 7.608316 9.757075 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836066 4.488340 17 C 3.566567 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905388 2.535113 3.622754 6.123518 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550329 7.042412 5.329563 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145165 26 C 6.169788 6.694221 8.339659 6.602521 4.730932 27 C 5.215050 5.789276 7.050690 5.375178 4.117687 28 C 7.360033 7.817306 9.441143 7.677032 5.977576 29 C 6.577042 7.055036 8.319612 6.646163 5.503326 30 C 7.541239 7.980806 9.438545 7.701969 6.306682 31 C 8.915675 9.301357 10.737032 9.008116 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572121 34 H 2.764700 1.090007 2.830959 4.236135 3.116190 35 H 2.164129 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746616 39 H 3.751847 3.874703 2.129061 3.629620 4.942295 40 H 5.153075 5.090501 3.427544 5.633995 6.465878 41 H 5.624070 5.718021 3.427586 5.387094 7.027505 42 H 5.095845 2.875904 3.927149 6.401565 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358109 6.878750 8.610592 6.908370 4.862724 46 H 4.558424 5.182092 6.200680 4.615561 3.706007 47 H 8.301080 8.724015 10.427184 8.651742 6.875909 48 H 7.039289 7.481980 8.566459 6.976545 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755292 4.310227 6.809754 4.518643 4.996299 22 C 6.656193 7.297199 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264696 9.168528 25 C 4.894762 4.354076 7.237847 5.569231 5.086687 26 C 9.127487 9.159555 2.511587 10.493204 10.524666 27 C 8.107853 7.575967 2.480669 9.411101 8.948717 28 C 10.321215 10.152114 3.780704 11.679792 11.530569 29 C 9.427917 8.743515 3.760706 10.714184 10.106062 30 C 10.462554 9.972274 4.273898 11.786859 11.347207 31 C 11.807374 11.189345 5.703207 13.117343 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809865 33 H 4.138443 4.493408 3.607647 5.471461 5.750348 34 H 2.893011 4.128590 4.767422 4.172082 5.124038 35 H 4.569122 3.844844 4.088382 5.589677 4.998903 36 H 3.378501 2.996096 5.344814 4.159300 3.841984 37 H 4.550114 4.626080 4.298221 5.510570 5.572315 38 H 4.027175 2.917037 4.923150 5.084979 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681456 4.797786 7.083149 4.371915 5.362613 43 H 7.574300 8.336878 2.219292 8.914747 9.587477 44 H 5.783236 4.907164 7.943561 6.353994 5.546873 45 H 9.253761 9.553599 2.745244 10.621340 10.892348 46 H 7.341394 6.612892 2.665625 8.600288 7.974761 47 H 11.254621 11.183738 4.657330 12.621732 12.560746 48 H 9.765421 8.823586 4.628496 10.997368 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065780 8.848586 0.000000 24 C 7.792442 2.540159 9.803150 0.000000 25 C 2.088318 7.661289 5.630095 7.918531 0.000000 26 C 8.851374 3.032193 11.106276 1.402987 9.050898 27 C 7.930071 3.775239 9.758722 1.402678 7.698222 28 C 9.879646 4.415258 12.209358 2.425239 9.864257 29 C 9.060518 4.958138 10.992456 2.425382 8.634665 30 C 9.979885 5.222074 12.164123 2.803842 9.679799 31 C 11.201495 6.627848 13.434238 4.233171 10.749987 32 H 4.947337 4.214904 4.833762 5.688161 6.037780 33 H 3.205685 3.820981 6.133926 4.623973 3.869278 34 H 2.649135 4.593442 5.115241 6.025266 4.136432 35 H 6.397500 4.862028 5.743176 4.889229 6.516801 36 H 6.149964 5.780855 4.329909 6.392618 6.577046 37 H 7.006404 4.633980 5.940666 5.357952 7.590263 38 H 3.680800 5.665396 5.137794 5.606095 3.147279 39 H 4.697101 7.280223 3.374801 7.422253 4.300537 40 H 5.026402 8.506836 2.162106 9.978844 6.313540 41 H 5.784528 9.435142 2.144341 9.843350 5.558593 42 H 1.081201 6.936451 5.155699 8.182315 3.147903 43 H 7.607419 1.080565 9.819370 2.949652 8.467673 44 H 3.133651 8.481635 6.222735 8.482679 1.081334 45 H 9.022639 2.737011 11.352028 2.164309 9.449676 46 H 7.309954 4.035904 8.850440 2.145745 6.970410 47 H 10.742394 5.077365 13.201399 3.408886 10.787350 48 H 9.372478 5.899546 11.143880 3.409092 8.716685 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137407 8.076997 7.516409 8.392071 33 H 5.716614 4.913643 6.811569 6.150898 7.004301 34 H 7.061212 6.471587 8.276093 7.777665 8.598574 35 H 6.222056 4.681332 7.161938 5.866669 7.015300 36 H 7.683688 6.360633 8.741677 7.599563 8.710868 37 H 6.510955 5.556109 7.609416 6.806619 7.744250 38 H 6.936639 5.244640 7.785587 6.317963 7.521580 39 H 8.811552 7.019145 9.696233 8.094240 9.382619 40 H 11.148400 10.234063 12.384020 11.564574 12.581117 41 H 11.224397 9.493884 12.157799 10.573601 11.867260 42 H 9.172650 8.482692 10.282007 9.669640 10.513937 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613589 8.111342 10.314263 8.924558 10.002759 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320144 3.263547 0.000000 34 H 9.958576 2.611847 1.780343 0.000000 35 H 8.257368 3.059554 4.242083 4.737529 0.000000 36 H 9.989867 2.501010 4.711166 4.534435 1.776647 37 H 9.054061 2.479002 4.849972 4.878904 1.774639 38 H 8.686687 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299394 4.528267 4.585512 3.528664 40 H 13.938367 4.494635 6.149185 4.652192 6.463428 41 H 13.012009 5.787591 6.604601 6.125176 5.557263 42 H 11.782182 4.908990 3.592254 2.550534 6.832420 43 H 6.639451 5.148674 4.663676 5.376072 5.918428 44 H 10.974758 6.969643 4.762681 5.188529 7.113229 45 H 4.582564 6.843816 5.922727 7.083098 6.687647 46 H 4.600573 5.566148 4.424476 5.963705 3.823703 47 H 2.673619 8.956553 7.701466 9.117131 8.181567 48 H 2.675608 8.044565 6.640958 8.301170 6.083941 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136413 4.685593 2.431615 0.000000 40 H 4.968739 6.161685 6.061823 4.950633 0.000000 41 H 4.505105 6.273836 4.788155 2.502344 4.298725 42 H 6.416389 7.182856 4.510510 5.360222 4.660062 43 H 6.816811 5.595017 6.660495 8.341608 9.345368 44 H 7.260886 8.336728 3.672704 4.689563 7.132973 45 H 7.995277 6.722472 7.465085 9.317530 11.187419 46 H 5.528222 4.943672 4.332788 5.999794 9.475937 47 H 9.728074 8.523243 8.816518 10.754363 13.287977 48 H 7.844804 7.220413 6.403082 8.068148 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601260 0.000000 44 H 5.831091 4.164493 9.289950 0.000000 45 H 11.663238 9.220861 2.266871 10.095212 0.000000 46 H 8.473803 7.927305 4.788890 7.359012 4.295807 47 H 13.209494 11.097344 4.713985 11.244226 2.455381 48 H 10.516990 10.071885 6.344090 8.886217 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740822 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707526991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000255 -0.000001404 -0.000000927 2 9 0.000000146 -0.000001133 -0.000000212 3 9 -0.000000090 0.000000401 -0.000000051 4 8 0.000000006 0.000000529 0.000000250 5 7 -0.000000107 -0.000000321 0.000001540 6 7 0.000000089 0.000000027 -0.000000680 7 7 -0.000000225 0.000000069 0.000001463 8 7 -0.000000221 -0.000000800 0.000002386 9 7 -0.000000231 0.000001259 -0.000000006 10 6 -0.000000122 -0.000000065 0.000000092 11 6 0.000000061 -0.000000253 -0.000000803 12 6 0.000000072 -0.000000655 0.000000615 13 6 -0.000000041 0.000000138 -0.000000226 14 6 0.000000029 0.000000444 -0.000001282 15 6 0.000000215 -0.000000418 -0.000000590 16 6 0.000000028 -0.000000413 -0.000000189 17 6 -0.000000065 0.000000762 0.000000270 18 6 -0.000000022 -0.000000582 -0.000000748 19 6 0.000000098 -0.000000377 -0.000000109 20 6 -0.000000111 0.000000901 0.000000155 21 6 -0.000000075 -0.000000941 0.000001661 22 6 0.000000199 -0.000001112 -0.000000723 23 6 0.000000033 0.000000351 -0.000000038 24 6 0.000000105 -0.000000083 -0.000000491 25 6 -0.000000061 0.000000273 0.000002245 26 6 0.000000235 -0.000000410 -0.000000573 27 6 -0.000000066 0.000000641 -0.000000469 28 6 0.000000000 -0.000000098 -0.000000466 29 6 -0.000000090 0.000000962 -0.000000159 30 6 -0.000000049 0.000000644 -0.000000300 31 6 -0.000000097 0.000000976 -0.000000152 32 1 0.000000224 -0.000000603 -0.000000928 33 1 0.000000058 -0.000000650 0.000000614 34 1 0.000000126 -0.000001105 0.000000387 35 1 -0.000000027 0.000000887 -0.000001069 36 1 0.000000054 0.000000657 -0.000001236 37 1 0.000000104 0.000000307 -0.000001782 38 1 -0.000000236 0.000000712 0.000000808 39 1 -0.000000206 0.000001195 0.000000275 40 1 0.000000120 -0.000000813 -0.000000275 41 1 -0.000000214 0.000001414 0.000000219 42 1 0.000000128 -0.000001307 0.000001418 43 1 0.000000282 -0.000001585 -0.000000894 44 1 -0.000000302 0.000000515 0.000002611 45 1 0.000000209 -0.000000962 -0.000000836 46 1 -0.000000087 0.000000873 -0.000000218 47 1 0.000000098 -0.000000358 -0.000000570 48 1 -0.000000227 0.000001510 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000000724 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 0.000000044 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= 2.59D-11 DEPred=-2.12D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.02707941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.665389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730736 2.573135 2 9 0 -3.567919 -1.090237 1.752927 3 9 0 -7.014342 -1.105429 -1.411768 4 8 0 -0.869916 0.259130 -1.274019 5 7 0 -2.106317 2.040717 0.703493 6 7 0 1.543505 -1.027866 0.242233 7 7 0 -1.797472 2.734080 -0.414073 8 7 0 -3.462457 3.760845 0.708609 9 7 0 8.630866 0.988172 -1.660708 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890256 -1.574973 0.260689 12 6 0 -1.417055 0.802585 1.005383 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804273 -2.529795 -0.933120 15 6 0 0.472518 -1.397051 0.874956 16 6 0 -3.968320 -0.881655 0.476786 17 6 0 -3.517370 -0.273625 -1.770358 18 6 0 2.644714 -0.978633 1.067316 19 6 0 -5.305810 -1.104437 0.193769 20 6 0 -4.851170 -0.484627 -2.106002 21 6 0 -3.101107 2.664932 1.355277 22 6 0 2.396622 -1.327546 2.372469 23 6 0 -5.725531 -0.896830 -1.112154 24 6 0 3.938131 -0.566814 0.502322 25 6 0 -2.640861 3.753589 -0.366371 26 6 0 5.121913 -0.608971 1.254157 27 6 0 3.997760 -0.117117 -0.824978 28 6 0 6.328520 -0.209929 0.703453 29 6 0 5.199928 0.283611 -1.386362 30 6 0 6.375440 0.240827 -0.624075 31 6 0 7.618773 0.652809 -1.196246 32 1 0 -1.537146 -2.017062 1.025086 33 1 0 -0.355844 1.022715 1.147682 34 1 0 -1.831621 0.413284 1.935273 35 1 0 -0.144037 -2.117002 -1.697069 36 1 0 -1.793255 -2.690961 -1.369767 37 1 0 -0.407315 -3.496444 -0.612095 38 1 0 -1.048430 1.217804 -1.335564 39 1 0 -2.809541 0.040326 -2.529202 40 1 0 -5.992640 -1.428046 0.966587 41 1 0 -5.212711 -0.335071 -3.117058 42 1 0 -3.517961 2.295140 2.281820 43 1 0 3.079461 -1.364552 3.209120 44 1 0 -2.653882 4.514885 -1.134187 45 1 0 5.107757 -0.963773 2.279577 46 1 0 3.082848 -0.086532 -1.406092 47 1 0 7.238772 -0.247409 1.292417 48 1 0 5.236090 0.631637 -2.413313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622009 4.273455 6.295631 0.000000 5 N 5.083338 3.611158 6.201716 2.934841 0.000000 6 N 2.562674 5.330360 8.716564 3.127296 4.790633 7 N 5.942562 4.738752 6.553851 2.779432 1.350959 8 N 7.164020 4.963338 6.386902 4.786866 2.190430 9 N 9.355745 12.836785 15.786630 9.536556 11.044655 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680101 2.961050 6.388487 2.406320 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917427 14 C 3.915051 4.113990 6.389279 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300935 16 C 5.226467 1.353649 3.590956 3.737221 3.472565 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251346 9.972929 4.400743 5.641023 19 C 6.530438 2.334832 2.344533 4.867328 4.515370 20 C 7.399079 4.111548 2.355137 4.134701 4.669565 21 C 5.965345 3.804910 6.097998 4.204675 1.343158 22 C 1.713465 6.001325 10.145740 5.146328 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002445 24 C 3.981114 7.627500 11.131510 5.191810 6.585972 25 C 7.083203 5.367822 6.620442 4.021357 2.089085 26 C 4.708441 8.717429 12.435527 6.561044 7.718251 27 C 4.974111 8.051836 11.071924 4.902803 6.652235 28 C 6.082935 9.990788 13.539131 7.479833 8.729942 29 C 6.292521 9.413699 12.293025 6.070933 7.799752 30 C 6.769716 10.309814 13.480325 7.274473 8.771673 31 C 8.195135 11.699483 14.739943 8.498169 10.005632 32 H 2.771163 2.347934 6.063745 3.303351 4.110103 33 H 3.289644 3.892083 7.444151 2.590747 2.073110 34 H 3.410930 2.304031 6.353722 3.353833 2.059436 35 H 4.378515 4.967865 6.950235 2.520293 5.186508 36 H 4.785723 3.932298 5.456686 3.092694 5.175441 37 H 3.819367 4.623048 7.071721 3.841416 5.939488 38 H 5.213682 4.605828 6.402760 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215844 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869563 3.426807 6.118100 4.878675 2.132741 43 H 2.448618 6.810536 11.104261 6.191321 6.690763 44 H 8.018327 6.370894 7.118891 4.616658 3.130240 45 H 4.440945 8.692566 12.672466 7.060886 7.972068 46 H 4.900068 7.430985 10.148470 3.970047 5.991909 47 H 6.784564 10.849285 14.532725 8.520211 9.639141 48 H 7.115455 9.891055 12.413443 6.222544 8.100057 6 7 8 9 10 6 N 0.000000 7 N 5.073963 0.000000 8 N 6.943264 2.255401 0.000000 9 N 7.610275 10.646714 12.631304 0.000000 10 C 3.225522 2.977055 4.497119 10.368729 0.000000 11 C 2.494566 4.454917 5.940354 10.045558 1.562417 12 C 3.563406 2.426982 3.608746 10.397269 1.547147 13 C 4.669057 3.428178 4.405810 11.816224 1.535060 14 C 3.024782 5.381843 7.023772 10.095907 2.552081 15 C 1.297555 4.886787 6.489653 8.870035 2.556955 16 C 5.518751 4.310423 4.675730 12.915287 2.578404 17 C 5.498350 3.720732 4.735530 12.214082 2.547520 18 C 1.376899 5.975932 7.738790 6.866181 4.436945 19 C 6.849915 5.235659 5.228191 14.214396 3.868260 20 C 6.833826 4.748449 5.279639 13.569551 3.843523 21 C 6.037222 2.198828 1.322792 12.228936 3.601928 22 C 2.314201 6.469316 7.936559 7.777844 4.815226 23 C 7.395297 5.394485 5.489136 14.490006 4.333707 24 C 2.452437 6.680779 8.575539 5.396151 5.542296 25 C 6.382917 1.324002 1.353016 11.677957 4.126074 26 C 3.742255 7.863642 9.648022 4.833223 6.833445 27 C 2.826972 6.471699 8.546655 4.835884 5.595204 28 C 4.876281 8.714803 10.565524 3.510769 7.929396 29 C 4.212092 7.477549 9.566450 3.513262 6.886466 30 C 5.070274 8.547333 10.533318 2.592311 7.958402 31 C 6.465506 9.675182 11.665420 1.162981 9.275074 32 H 3.328931 4.971146 6.098458 10.937705 2.144467 33 H 2.938069 2.728761 4.164274 9.415371 2.158745 34 H 4.041630 3.302527 3.920522 11.078141 2.193748 35 H 2.791936 5.283268 7.165771 9.308187 2.826725 36 H 4.061821 5.508578 6.980808 11.058163 2.766534 37 H 3.260283 6.386796 7.984133 10.143968 3.501833 38 H 3.774996 1.925955 4.058723 9.687477 1.934129 39 H 5.269809 3.571325 4.975135 11.512411 2.705360 40 H 7.581445 6.068685 5.778665 15.052830 4.731482 41 H 7.577021 5.328196 5.871596 13.982723 4.713250 42 H 6.389110 3.228093 2.150898 12.839224 4.010019 43 H 3.357817 7.328763 8.678648 7.750395 5.835049 44 H 7.087642 2.103157 2.149015 11.834714 4.960985 45 H 4.105944 8.283239 9.911535 5.634557 7.129679 46 H 2.443904 5.723415 7.881325 5.656882 4.807909 47 H 5.843635 9.667217 11.442169 3.490778 8.910938 48 H 4.841596 7.608431 9.757205 3.495431 7.210189 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488342 17 C 3.566565 3.643390 1.396974 3.626591 4.917213 18 C 3.674545 4.435599 5.908066 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854417 5.825695 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905383 2.535113 3.622743 6.123512 5.431502 22 C 3.914640 4.577173 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550345 7.042417 5.329558 3.583102 25 C 5.643704 3.476756 4.235509 6.570782 6.145170 26 C 6.169791 6.694213 8.339657 6.602532 4.730934 27 C 5.215047 5.789326 7.050706 5.375150 4.117686 28 C 7.360035 7.817306 9.441143 7.677037 5.977578 29 C 6.577039 7.055086 8.319629 6.646135 5.503325 30 C 7.541239 7.980832 9.438554 7.701957 6.306682 31 C 8.915674 9.301386 10.737041 9.008102 7.717562 32 H 1.094629 2.822272 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141396 2.572126 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704818 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874706 2.129061 3.629614 4.942293 40 H 5.153077 5.090500 3.427544 5.633994 6.465881 41 H 5.624069 5.718023 3.427586 5.387088 7.027503 42 H 5.095840 2.875903 3.927140 6.401558 5.615644 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982981 45 H 6.358115 6.878718 8.610583 6.908397 4.862728 46 H 4.558418 5.182168 6.200706 4.615512 3.706004 47 H 8.301083 8.724002 10.427179 8.651756 6.875910 48 H 7.039284 7.482047 8.566482 6.976504 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755275 4.310220 6.809769 4.518625 4.996289 22 C 6.656195 7.297196 1.373577 8.007745 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264701 9.168529 25 C 4.894747 4.354067 7.237865 5.569212 5.086674 26 C 9.127486 9.159550 2.511588 10.493204 10.524662 27 C 8.107869 7.575977 2.480669 9.411115 8.948724 28 C 10.321217 10.152111 3.780705 11.679793 11.530567 29 C 9.427934 8.743526 3.760706 10.714197 10.106069 30 C 10.462564 9.972278 4.273898 11.786867 11.347210 31 C 11.807385 11.189350 5.703207 13.117352 12.554716 32 H 2.738684 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493407 3.607659 5.471462 5.750347 34 H 2.893015 4.128595 4.767427 4.172086 5.124044 35 H 4.569121 3.844839 4.088379 5.589675 4.998897 36 H 3.378498 2.996090 5.344812 4.159296 3.841978 37 H 4.550114 4.626075 4.298218 5.510568 5.572310 38 H 4.027170 2.917032 4.923157 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681440 4.797781 7.083161 4.371897 5.362605 43 H 7.574302 8.336876 2.219293 8.914750 9.587476 44 H 5.783219 4.907154 7.943581 6.353973 5.546857 45 H 9.253755 9.553591 2.745246 10.621335 10.892342 46 H 7.341419 6.612910 2.665625 8.600307 7.974773 47 H 11.254618 11.183732 4.657330 12.621730 12.560741 48 H 9.765443 8.823602 4.628496 10.997386 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065764 8.848587 0.000000 24 C 7.792469 2.540160 9.803152 0.000000 25 C 2.088318 7.661294 5.630077 7.918563 0.000000 26 C 8.851369 3.032191 11.106275 1.402987 9.050895 27 C 7.930147 3.775242 9.758730 1.402679 7.698310 28 C 9.879654 4.415258 12.209358 2.425239 9.864269 29 C 9.060599 4.958141 10.992464 2.425382 8.634761 30 C 9.979933 5.222075 12.164127 2.803843 9.679855 31 C 11.201550 6.627850 13.434243 4.233171 10.750052 32 H 4.947329 4.214903 4.833764 5.688160 6.037777 33 H 3.205688 3.820982 6.133926 4.623993 3.869280 34 H 2.649134 4.593438 5.115246 6.025278 4.136432 35 H 6.397498 4.862030 5.743172 4.889223 6.516803 36 H 6.149954 5.780857 4.329903 6.392613 6.577040 37 H 7.006398 4.633984 5.940662 5.357943 7.590262 38 H 3.680800 5.665395 5.137788 5.606110 3.147281 39 H 4.697099 7.280219 3.374801 7.422252 4.300536 40 H 5.026382 8.506840 2.162106 9.978851 6.313520 41 H 5.784520 9.435140 2.144341 9.843349 5.558581 42 H 1.081200 6.936452 5.155686 8.182340 3.147902 43 H 7.607423 1.080565 9.819371 2.949653 8.467679 44 H 3.133651 8.481641 6.222714 8.482715 1.081334 45 H 9.022598 2.737008 11.352024 2.164310 9.449637 46 H 7.310063 4.035908 8.850454 2.145746 6.970538 47 H 10.742382 5.077364 13.201396 3.408886 10.787340 48 H 9.372588 5.899550 11.143893 3.409092 8.716818 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137403 8.076998 7.516405 8.392069 33 H 5.716604 4.913703 6.811570 6.150956 7.004332 34 H 7.061201 6.471630 8.276091 7.777708 8.598597 35 H 6.222068 4.681300 7.161944 5.866638 7.015288 36 H 7.683698 6.360607 8.741682 7.599537 8.710857 37 H 6.510972 5.556065 7.609424 6.806576 7.744231 38 H 6.936634 5.244687 7.785589 6.318011 7.521605 39 H 8.811547 7.019154 9.696229 8.094248 9.382622 40 H 11.148402 10.234077 12.384023 11.564588 12.581127 41 H 11.224393 9.493888 12.157795 10.573605 11.867260 42 H 9.172643 8.482761 10.282013 9.669715 10.513982 43 H 2.926499 4.321262 4.262383 5.322713 5.304160 44 H 9.613588 8.111436 10.314278 8.924662 10.002822 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320177 3.263549 0.000000 34 H 9.958601 2.611846 1.780343 0.000000 35 H 8.257354 3.059554 4.242086 4.737531 0.000000 36 H 9.989854 2.501010 4.711166 4.534435 1.776647 37 H 9.054039 2.479002 4.849975 4.878904 1.774639 38 H 8.686715 4.034336 2.585390 3.458181 3.474124 39 H 10.530984 4.299394 4.528266 4.585516 3.528657 40 H 13.938377 4.494639 6.149186 4.652196 6.463426 41 H 13.012010 5.787592 6.604600 6.125182 5.557256 42 H 11.782234 4.908981 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663677 5.376068 5.918430 44 H 10.974831 6.969640 4.762683 5.188528 7.113233 45 H 4.582564 6.843822 5.922690 7.083064 6.687675 46 H 4.600573 5.566141 4.424568 5.963770 3.823646 47 H 2.673619 8.956555 7.701452 9.117116 8.181581 48 H 2.675608 8.044558 6.641036 8.301230 6.083895 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136408 4.685587 2.431612 0.000000 40 H 4.968736 6.161684 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788150 2.502343 4.298725 42 H 6.416377 7.182847 4.510510 5.360221 4.660041 43 H 6.816812 5.595020 6.660494 8.341604 9.345373 44 H 7.260881 8.336727 3.672707 4.689560 7.132950 45 H 7.995302 6.722515 7.465062 9.317520 11.187417 46 H 5.528178 4.943599 4.332865 5.999810 9.475956 47 H 9.728087 8.523265 8.816509 10.754355 13.287976 48 H 7.844764 7.220350 6.403149 8.068163 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601263 0.000000 44 H 5.831077 4.164493 9.289957 0.000000 45 H 11.663232 9.220820 2.266861 10.095173 0.000000 46 H 8.473811 7.927404 4.788896 7.359147 4.295808 47 H 13.209488 11.097332 4.713982 11.244218 2.455379 48 H 10.516996 10.071987 6.344097 8.886362 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703491876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2303 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000242 -0.000001213 -0.000000911 2 9 0.000000187 -0.000001088 -0.000000361 3 9 -0.000000012 0.000000433 -0.000000035 4 8 -0.000000192 0.000000730 0.000000244 5 7 0.000000049 -0.000000688 0.000001028 6 7 0.000000054 -0.000000089 -0.000000541 7 7 -0.000000102 0.000000229 0.000001866 8 7 0.000000009 -0.000000231 0.000002217 9 7 -0.000000106 0.000001307 -0.000000060 10 6 0.000000106 0.000000062 -0.000000003 11 6 0.000000110 -0.000000125 -0.000000657 12 6 -0.000000014 -0.000000572 0.000000552 13 6 0.000000002 0.000000065 0.000000238 14 6 0.000000072 0.000000452 -0.000001219 15 6 0.000000053 -0.000000576 -0.000000855 16 6 0.000000100 -0.000000487 -0.000000060 17 6 -0.000000167 0.000000781 0.000000036 18 6 0.000000225 -0.000000322 -0.000000571 19 6 0.000000049 -0.000000342 -0.000000205 20 6 -0.000000153 0.000000877 0.000000116 21 6 0.000000001 -0.000000854 0.000001703 22 6 0.000000274 -0.000001269 -0.000000949 23 6 -0.000000113 0.000000289 -0.000000029 24 6 0.000000011 -0.000000094 -0.000000561 25 6 -0.000000411 -0.000000159 0.000002184 26 6 0.000000009 -0.000000470 -0.000000700 27 6 -0.000000047 0.000000605 -0.000000142 28 6 0.000000105 -0.000000085 -0.000000537 29 6 -0.000000144 0.000000982 -0.000000176 30 6 -0.000000071 0.000000606 -0.000000250 31 6 -0.000000134 0.000000988 -0.000000130 32 1 0.000000105 -0.000000642 -0.000000906 33 1 0.000000012 -0.000000632 0.000000629 34 1 0.000000106 -0.000001155 0.000000413 35 1 -0.000000020 0.000000895 -0.000001074 36 1 -0.000000002 0.000000622 -0.000001282 37 1 0.000000128 0.000000292 -0.000001789 38 1 -0.000000083 0.000000590 0.000000745 39 1 -0.000000162 0.000001225 0.000000265 40 1 0.000000138 -0.000000797 -0.000000301 41 1 -0.000000202 0.000001410 0.000000258 42 1 -0.000000025 -0.000001471 0.000001632 43 1 0.000000291 -0.000001578 -0.000000902 44 1 -0.000000285 0.000000430 0.000002690 45 1 0.000000198 -0.000001012 -0.000000816 46 1 -0.000000107 0.000000900 -0.000000211 47 1 0.000000100 -0.000000364 -0.000000617 48 1 -0.000000183 0.000001543 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002690 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000046 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= 1.05D-11 DEPred=-1.67D-11 R=-6.28D-01 Trust test=-6.28D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.91633191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 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 0.000279 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.948568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730753 2.573138 2 9 0 -3.567915 -1.090227 1.752936 3 9 0 -7.014352 -1.105426 -1.411746 4 8 0 -0.869918 0.259102 -1.274033 5 7 0 -2.106296 2.040717 0.703466 6 7 0 1.543498 -1.027874 0.242237 7 7 0 -1.797445 2.734066 -0.414106 8 7 0 -3.462407 3.760868 0.708575 9 7 0 8.630845 0.988233 -1.660687 10 6 0 -1.555183 -0.221024 -0.146508 11 6 0 -0.890262 -1.574986 0.260694 12 6 0 -1.417045 0.802581 1.005367 13 6 0 -3.035684 -0.462147 -0.472676 14 6 0 -0.804282 -2.529818 -0.933107 15 6 0 0.472513 -1.397064 0.874960 16 6 0 -3.968321 -0.881653 0.476794 17 6 0 -3.517377 -0.273641 -1.770356 18 6 0 2.644709 -0.978642 1.067319 19 6 0 -5.305813 -1.104430 0.193785 20 6 0 -4.851179 -0.484639 -2.105992 21 6 0 -3.101071 2.664955 1.355251 22 6 0 2.396620 -1.327563 2.372470 23 6 0 -5.725538 -0.896831 -1.112138 24 6 0 3.938122 -0.566813 0.502326 25 6 0 -2.640820 3.753587 -0.366410 26 6 0 5.121916 -0.609031 1.254139 27 6 0 3.997737 -0.117043 -0.824949 28 6 0 6.328520 -0.209974 0.703440 29 6 0 5.199901 0.283700 -1.386329 30 6 0 6.375425 0.240858 -0.624063 31 6 0 7.618754 0.652857 -1.196230 32 1 0 -1.537155 -2.017065 1.025095 33 1 0 -0.355833 1.022703 1.147665 34 1 0 -1.831615 0.413291 1.935260 35 1 0 -0.144045 -2.117034 -1.697059 36 1 0 -1.793265 -2.690984 -1.369753 37 1 0 -0.407328 -3.496465 -0.612073 38 1 0 -1.048421 1.217777 -1.335584 39 1 0 -2.809550 0.040302 -2.529204 40 1 0 -5.992641 -1.428030 0.966608 41 1 0 -5.212723 -0.335089 -3.117048 42 1 0 -3.517927 2.295176 2.281799 43 1 0 3.079459 -1.364565 3.209120 44 1 0 -2.653832 4.514877 -1.134233 45 1 0 5.107770 -0.963897 2.279538 46 1 0 3.082817 -0.086413 -1.406048 47 1 0 7.238780 -0.247501 1.292387 48 1 0 5.236052 0.631784 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083348 3.611167 6.201721 2.934840 0.000000 6 N 2.562674 5.330351 8.716563 3.127292 4.790613 7 N 5.942569 4.738761 6.553862 2.779429 1.350959 8 N 7.164029 4.963360 6.386931 4.786867 2.190430 9 N 9.355743 12.836766 15.786626 9.536542 11.044598 10 C 3.867717 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840324 12 C 3.680110 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917430 14 C 3.915046 4.113990 6.389284 2.810448 5.026271 15 C 1.751724 4.146088 7.833723 3.027074 4.300930 16 C 5.226466 1.353649 3.590956 3.737221 3.472572 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251337 9.972928 4.400743 5.641007 19 C 6.530436 2.334832 2.344533 4.867328 4.515378 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965355 3.804930 6.098017 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146335 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627489 11.131508 5.191805 6.585944 25 C 7.083211 5.367837 6.620462 4.021355 2.089085 26 C 4.708440 8.717426 12.435528 6.561051 7.718255 27 C 4.974109 8.051812 11.071917 4.902778 6.652158 28 C 6.082935 9.990781 13.539131 7.479836 8.729933 29 C 6.292519 9.413674 12.293018 6.070908 7.799671 30 C 6.769715 10.309798 13.480321 7.274462 8.771626 31 C 8.195133 11.699465 14.739939 8.498156 10.005579 32 H 2.771163 2.347929 6.063742 3.303352 4.110105 33 H 3.289652 3.892082 7.444152 2.590751 2.073110 34 H 3.410941 2.304029 6.353716 3.353833 2.059437 35 H 4.378510 4.967865 6.950243 2.520291 5.186505 36 H 4.785719 3.932301 5.456694 3.092691 5.175444 37 H 3.819357 4.623046 7.071726 3.841415 5.939488 38 H 5.213689 4.605832 6.402766 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320667 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215853 41 H 8.354730 5.195418 2.597564 4.754968 5.467236 42 H 5.869574 3.426828 6.118117 4.878677 2.132741 43 H 2.448619 6.810530 11.104259 6.191328 6.690763 44 H 8.018334 6.370909 7.118915 4.616656 3.130240 45 H 4.440945 8.692571 12.672468 7.060903 7.972105 46 H 4.900065 7.430952 10.148460 3.970003 5.991796 47 H 6.784565 10.849284 14.532727 8.520220 9.639151 48 H 7.115453 9.891025 12.413434 6.222508 8.099948 6 7 8 9 10 6 N 0.000000 7 N 5.073941 0.000000 8 N 6.943242 2.255401 0.000000 9 N 7.610275 10.646648 12.631217 0.000000 10 C 3.225516 2.977055 4.497125 10.368712 0.000000 11 C 2.494566 4.454915 5.940359 10.045559 1.562417 12 C 3.563390 2.426982 3.608746 10.397231 1.547147 13 C 4.669053 3.428184 4.405825 11.816212 1.535060 14 C 3.024788 5.381841 7.023779 10.095924 2.552082 15 C 1.297555 4.886782 6.489649 8.870035 2.556954 16 C 5.518745 4.310432 4.675753 12.915273 2.578405 17 C 5.498350 3.720737 4.735545 12.214076 2.547520 18 C 1.376899 5.975914 7.738767 6.866181 4.436941 19 C 6.849910 5.235670 5.228220 14.214385 3.868260 20 C 6.833826 4.748456 5.279660 13.569548 3.843523 21 C 6.037202 2.198828 1.322792 12.228865 3.601933 22 C 2.314201 6.469313 7.936553 7.777843 4.815228 23 C 7.395295 5.394495 5.489163 14.490000 4.333708 24 C 2.452437 6.680747 8.575500 5.396151 5.542288 25 C 6.382894 1.324001 1.353016 11.677874 4.126076 26 C 3.742252 7.863644 9.648019 4.833224 6.833448 27 C 2.826975 6.471611 8.546558 4.835884 5.595178 28 C 4.876280 8.714791 10.565503 3.510769 7.929395 29 C 4.212094 7.477457 9.566342 3.513262 6.886441 30 C 5.070274 8.547279 10.533249 2.592311 7.958388 31 C 6.465507 9.675120 11.665340 1.162981 9.275058 32 H 3.328932 4.971146 6.098466 10.937708 2.144467 33 H 2.938048 2.728761 4.164270 9.415328 2.158745 34 H 4.041618 3.302527 3.920524 11.078107 2.193747 35 H 2.791941 5.283263 7.165775 9.308205 2.826725 36 H 4.061826 5.508579 6.980822 11.058180 2.766535 37 H 3.260293 6.386794 7.984141 10.143997 3.501833 38 H 3.774984 1.925952 4.058722 9.687443 1.934130 39 H 5.269811 3.571324 4.975143 11.512407 2.705359 40 H 7.581440 6.068697 5.778696 15.052818 4.731482 41 H 7.577023 5.328202 5.871615 13.982723 4.713250 42 H 6.389092 3.228093 2.150899 12.839157 4.010025 43 H 3.357817 7.328761 8.678641 7.750392 5.835052 44 H 7.087618 2.103157 2.149015 11.834623 4.960987 45 H 4.105938 8.283275 9.911573 5.634558 7.129692 46 H 2.443909 5.723286 7.881190 5.656883 4.807869 47 H 5.843632 9.667224 11.442171 3.490778 8.910943 48 H 4.841600 7.608304 9.757060 3.495431 7.210155 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488339 17 C 3.566567 3.643389 1.396974 3.626597 4.917214 18 C 3.674545 4.435588 5.908063 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169303 21 C 4.905388 2.535113 3.622755 6.123519 5.431499 22 C 3.914640 4.577174 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550325 7.042411 5.329565 3.583102 25 C 5.643705 3.476756 4.235519 6.570784 6.145165 26 C 6.169788 6.694218 8.339659 6.602522 4.730932 27 C 5.215050 5.789269 7.050689 5.375181 4.117688 28 C 7.360033 7.817302 9.441142 7.677033 5.977576 29 C 6.577042 7.055029 8.319611 6.646166 5.503326 30 C 7.541239 7.980800 9.438544 7.701971 6.306682 31 C 8.915675 9.301350 10.737030 9.008118 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764700 1.090007 2.830959 4.236135 3.116188 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172377 4.241195 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751847 3.874704 2.129061 3.629620 4.942296 40 H 5.153075 5.090501 3.427544 5.633997 6.465878 41 H 5.624070 5.718021 3.427586 5.387095 7.027505 42 H 5.095846 2.875904 3.927151 6.401567 5.615643 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035299 7.286221 6.982974 45 H 6.358109 6.878748 8.610591 6.908369 4.862724 46 H 4.558424 5.182083 6.200678 4.615565 3.706007 47 H 8.301080 8.724011 10.427183 8.651743 6.875908 48 H 7.039289 7.481972 8.566457 6.976549 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755294 4.310229 6.809750 4.518645 4.996301 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264695 9.168528 25 C 4.894763 4.354077 7.237844 5.569232 5.086689 26 C 9.127486 9.159555 2.511587 10.493203 10.524666 27 C 8.107851 7.575966 2.480669 9.411100 8.948716 28 C 10.321214 10.152113 3.780704 11.679791 11.530569 29 C 9.427915 8.743515 3.760706 10.714183 10.106062 30 C 10.462552 9.972273 4.273897 11.786858 11.347207 31 C 11.807372 11.189345 5.703207 13.117341 12.554713 32 H 2.738679 3.843872 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607643 5.471462 5.750348 34 H 2.893011 4.128590 4.767418 4.172082 5.124038 35 H 4.569124 3.844846 4.088382 5.589679 4.998906 36 H 3.378503 2.996096 5.344814 4.159303 3.841985 37 H 4.550115 4.626080 4.298223 5.510571 5.572316 38 H 4.027175 2.917036 4.923150 5.084979 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681458 4.797789 7.083144 4.371918 5.362616 43 H 7.574299 8.336878 2.219292 8.914747 9.587477 44 H 5.783236 4.907165 7.943558 6.353995 5.546874 45 H 9.253760 9.553599 2.745244 10.621339 10.892348 46 H 7.341392 6.612891 2.665625 8.600287 7.974760 47 H 11.254620 11.183738 4.657330 12.621731 12.560746 48 H 9.765419 8.823585 4.628496 10.997366 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065782 8.848586 0.000000 24 C 7.792435 2.540159 9.803149 0.000000 25 C 2.088318 7.661289 5.630097 7.918525 0.000000 26 C 8.851369 3.032193 11.106276 1.402987 9.050894 27 C 7.930061 3.775239 9.758721 1.402678 7.698213 28 C 9.879639 4.415258 12.209358 2.425239 9.864251 29 C 9.060507 4.958138 10.992455 2.425382 8.634654 30 C 9.979875 5.222073 12.164122 2.803842 9.679789 31 C 11.201484 6.627848 13.434238 4.233171 10.749976 32 H 4.947338 4.214904 4.833761 5.688161 6.037781 33 H 3.205685 3.820981 6.133927 4.623967 3.869278 34 H 2.649135 4.593441 5.115241 6.025261 4.136433 35 H 6.397501 4.862027 5.743179 4.889230 6.516802 36 H 6.149966 5.780855 4.329911 6.392619 6.577047 37 H 7.006405 4.633979 5.940667 5.357955 7.590263 38 H 3.680800 5.665397 5.137794 5.606093 3.147279 39 H 4.697103 7.280224 3.374801 7.422253 4.300539 40 H 5.026404 8.506835 2.162106 9.978843 6.313541 41 H 5.784531 9.435143 2.144341 9.843350 5.558594 42 H 1.081201 6.936449 5.155702 8.182308 3.147903 43 H 7.607418 1.080565 9.819370 2.949652 8.467673 44 H 3.133651 8.481635 6.222736 8.482674 1.081334 45 H 9.022635 2.737010 11.352028 2.164309 9.449675 46 H 7.309943 4.035904 8.850439 2.145745 6.970399 47 H 10.742387 5.077365 13.201399 3.408886 10.787345 48 H 9.372465 5.899546 11.143880 3.409092 8.716672 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137408 8.076997 7.516409 8.392071 33 H 5.716610 4.913634 6.811564 6.150889 7.004294 34 H 7.061208 6.471581 8.276089 7.777659 8.598569 35 H 6.222056 4.681335 7.161939 5.866671 7.015302 36 H 7.683688 6.360636 8.741678 7.599565 8.710870 37 H 6.510957 5.556115 7.609418 6.806625 7.744254 38 H 6.936638 5.244635 7.785585 6.317959 7.521577 39 H 8.811553 7.019145 9.696233 8.094239 9.382619 40 H 11.148399 10.234062 12.384019 11.564572 12.581116 41 H 11.224397 9.493885 12.157799 10.573601 11.867261 42 H 9.172643 8.482682 10.281999 9.669629 10.513927 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613585 8.111332 10.314257 8.924547 10.002749 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320136 3.263547 0.000000 34 H 9.958569 2.611847 1.780343 0.000000 35 H 8.257370 3.059554 4.242082 4.737529 0.000000 36 H 9.989869 2.501010 4.711165 4.534436 1.776647 37 H 9.054066 2.479002 4.849971 4.878903 1.774639 38 H 8.686684 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299394 4.528267 4.585511 3.528665 40 H 13.938366 4.494635 6.149185 4.652192 6.463430 41 H 13.012010 5.787590 6.604601 6.125176 5.557266 42 H 11.782171 4.908991 3.592253 2.550534 6.832422 43 H 6.639450 5.148674 4.663677 5.376071 5.918427 44 H 10.974747 6.969644 4.762681 5.188529 7.113230 45 H 4.582564 6.843816 5.922726 7.083096 6.687646 46 H 4.600573 5.566148 4.424466 5.963697 3.823708 47 H 2.673619 8.956553 7.701462 9.117127 8.181567 48 H 2.675608 8.044565 6.640948 8.301163 6.083945 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136413 4.685593 2.431615 0.000000 40 H 4.968742 6.161686 6.061823 4.950633 0.000000 41 H 4.505106 6.273837 4.788155 2.502344 4.298725 42 H 6.416391 7.182857 4.510510 5.360224 4.660064 43 H 6.816810 5.595016 6.660497 8.341609 9.345367 44 H 7.260887 8.336728 3.672704 4.689564 7.132974 45 H 7.995276 6.722472 7.465085 9.317530 11.187419 46 H 5.528225 4.943679 4.332782 5.999793 9.475936 47 H 9.728075 8.523245 8.816517 10.754363 13.287976 48 H 7.844807 7.220420 6.403076 8.068148 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240046 0.000000 43 H 10.480483 7.601259 0.000000 44 H 5.831093 4.164493 9.289950 0.000000 45 H 11.663239 9.220858 2.266871 10.095210 0.000000 46 H 8.473804 7.927294 4.788889 7.359000 4.295807 47 H 13.209494 11.097337 4.713985 11.244221 2.455381 48 H 10.516990 10.071872 6.344090 8.886203 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708728295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3059 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000310 -0.000001597 -0.000000961 2 9 0.000000163 -0.000001135 -0.000000185 3 9 -0.000000087 0.000000404 -0.000000058 4 8 -0.000000017 0.000000524 0.000000265 5 7 -0.000000115 -0.000000211 0.000001520 6 7 0.000000058 -0.000000116 -0.000000663 7 7 -0.000000282 -0.000000034 0.000001355 8 7 -0.000000348 -0.000000932 0.000002340 9 7 -0.000000228 0.000001252 -0.000000005 10 6 -0.000000116 -0.000000063 0.000000073 11 6 0.000000079 -0.000000268 -0.000000803 12 6 0.000000074 -0.000000647 0.000000603 13 6 -0.000000014 0.000000136 -0.000000183 14 6 0.000000015 0.000000468 -0.000001250 15 6 0.000000164 -0.000000217 -0.000000605 16 6 0.000000054 -0.000000408 -0.000000236 17 6 -0.000000070 0.000000768 0.000000253 18 6 0.000000071 -0.000000617 -0.000000742 19 6 0.000000045 -0.000000377 -0.000000157 20 6 -0.000000108 0.000000901 0.000000146 21 6 -0.000000066 -0.000000870 0.000001708 22 6 0.000000153 -0.000000963 -0.000000708 23 6 0.000000035 0.000000338 0.000000022 24 6 0.000000091 -0.000000105 -0.000000517 25 6 0.000000129 0.000000320 0.000002377 26 6 0.000000199 -0.000000402 -0.000000582 27 6 -0.000000062 0.000000622 -0.000000431 28 6 0.000000010 -0.000000094 -0.000000491 29 6 -0.000000105 0.000000971 -0.000000154 30 6 -0.000000048 0.000000633 -0.000000284 31 6 -0.000000088 0.000000992 -0.000000160 32 1 0.000000225 -0.000000621 -0.000000935 33 1 0.000000038 -0.000000642 0.000000605 34 1 0.000000116 -0.000001088 0.000000394 35 1 -0.000000028 0.000000887 -0.000001068 36 1 0.000000050 0.000000656 -0.000001237 37 1 0.000000108 0.000000304 -0.000001791 38 1 -0.000000231 0.000000734 0.000000799 39 1 -0.000000205 0.000001195 0.000000270 40 1 0.000000135 -0.000000810 -0.000000272 41 1 -0.000000210 0.000001415 0.000000220 42 1 0.000000123 -0.000001308 0.000001431 43 1 0.000000282 -0.000001570 -0.000000887 44 1 -0.000000312 0.000000514 0.000002606 45 1 0.000000215 -0.000000962 -0.000000833 46 1 -0.000000085 0.000000875 -0.000000220 47 1 0.000000105 -0.000000360 -0.000000567 48 1 -0.000000223 0.000001508 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000050 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -2.96D-11 DEPred=-1.95D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.58899460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 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0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.084688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730735 2.573136 2 9 0 -3.567919 -1.090237 1.752927 3 9 0 -7.014341 -1.105432 -1.411770 4 8 0 -0.869916 0.259132 -1.274018 5 7 0 -2.106320 2.040718 0.703493 6 7 0 1.543506 -1.027866 0.242233 7 7 0 -1.797474 2.734081 -0.414072 8 7 0 -3.462463 3.760843 0.708606 9 7 0 8.630868 0.988168 -1.660709 10 6 0 -1.555183 -0.221009 -0.146500 11 6 0 -0.890255 -1.574972 0.260690 12 6 0 -1.417056 0.802587 1.005384 13 6 0 -3.035681 -0.462138 -0.472677 14 6 0 -0.804273 -2.529793 -0.933119 15 6 0 0.472519 -1.397049 0.874958 16 6 0 -3.968320 -0.881655 0.476785 17 6 0 -3.517369 -0.273625 -1.770358 18 6 0 2.644716 -0.978633 1.067317 19 6 0 -5.305810 -1.104439 0.193768 20 6 0 -4.851169 -0.484628 -2.106002 21 6 0 -3.101112 2.664932 1.355276 22 6 0 2.396623 -1.327543 2.372471 23 6 0 -5.725530 -0.896831 -1.112155 24 6 0 3.938132 -0.566814 0.502322 25 6 0 -2.640865 3.753589 -0.366372 26 6 0 5.121915 -0.608976 1.254155 27 6 0 3.997761 -0.117114 -0.824977 28 6 0 6.328522 -0.209935 0.703451 29 6 0 5.199928 0.283613 -1.386361 30 6 0 6.375442 0.240825 -0.624076 31 6 0 7.618774 0.652806 -1.196248 32 1 0 -1.537146 -2.017060 1.025087 33 1 0 -0.355846 1.022718 1.147684 34 1 0 -1.831623 0.413286 1.935274 35 1 0 -0.144037 -2.117000 -1.697068 36 1 0 -1.793255 -2.690959 -1.369765 37 1 0 -0.407314 -3.496441 -0.612094 38 1 0 -1.048430 1.217805 -1.335562 39 1 0 -2.809540 0.040327 -2.529201 40 1 0 -5.992639 -1.428048 0.966586 41 1 0 -5.212709 -0.335072 -3.117059 42 1 0 -3.517967 2.295139 2.281818 43 1 0 3.079461 -1.364547 3.209121 44 1 0 -2.653885 4.514885 -1.134187 45 1 0 5.107760 -0.963782 2.279574 46 1 0 3.082848 -0.086525 -1.406090 47 1 0 7.238775 -0.247419 1.292413 48 1 0 5.236089 0.631642 -2.413311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622009 4.273454 6.295631 0.000000 5 N 5.083341 3.611158 6.201715 2.934841 0.000000 6 N 2.562673 5.330361 8.716564 3.127297 4.790636 7 N 5.942564 4.738752 6.553850 2.779432 1.350959 8 N 7.164023 4.963337 6.386898 4.786865 2.190430 9 N 9.355745 12.836786 15.786630 9.536556 11.044660 10 C 3.867712 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680103 2.961049 6.388487 2.406320 1.448859 13 C 5.016753 2.372994 4.138291 2.419280 2.917426 14 C 3.915051 4.113989 6.389277 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027071 4.300936 16 C 5.226468 1.353649 3.590956 3.737220 3.472565 17 C 6.256461 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251347 9.972929 4.400743 5.641027 19 C 6.530439 2.334832 2.344533 4.867328 4.515370 20 C 7.399079 4.111548 2.355137 4.134701 4.669564 21 C 5.965348 3.804909 6.097996 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146328 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002445 24 C 3.981114 7.627502 11.131510 5.191810 6.585977 25 C 7.083205 5.367822 6.620441 4.021357 2.089085 26 C 4.708441 8.717431 12.435527 6.561045 7.718257 27 C 4.974111 8.051836 11.071923 4.902802 6.652237 28 C 6.082935 9.990790 13.539131 7.479834 8.729949 29 C 6.292521 9.413699 12.293025 6.070933 7.799754 30 C 6.769716 10.309815 13.480324 7.274473 8.771678 31 C 8.195135 11.699484 14.739942 8.498169 10.005637 32 H 2.771164 2.347933 6.063745 3.303352 4.110103 33 H 3.289647 3.892083 7.444151 2.590747 2.073110 34 H 3.410933 2.304031 6.353722 3.353833 2.059436 35 H 4.378515 4.967864 6.950233 2.520293 5.186508 36 H 4.785723 3.932296 5.456684 3.092695 5.175440 37 H 3.819367 4.623047 7.071719 3.841416 5.939488 38 H 5.213683 4.605828 6.402760 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320669 3.866057 40 H 6.931588 2.571326 2.608550 5.840306 5.215844 41 H 8.354728 5.195418 2.597564 4.754969 5.467234 42 H 5.869567 3.426805 6.118097 4.878674 2.132741 43 H 2.448618 6.810537 11.104261 6.191320 6.690764 44 H 8.018329 6.370893 7.118889 4.616658 3.130240 45 H 4.440945 8.692568 12.672467 7.060888 7.972076 46 H 4.900068 7.430984 10.148469 3.970046 5.991909 47 H 6.784564 10.849288 14.532725 8.520213 9.639149 48 H 7.115455 9.891055 12.413442 6.222544 8.100058 6 7 8 9 10 6 N 0.000000 7 N 5.073966 0.000000 8 N 6.943268 2.255401 0.000000 9 N 7.610275 10.646719 12.631312 0.000000 10 C 3.225524 2.977055 4.497119 10.368730 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563409 2.426982 3.608746 10.397272 1.547147 13 C 4.669058 3.428178 4.405808 11.816225 1.535060 14 C 3.024781 5.381842 7.023770 10.095906 2.552081 15 C 1.297555 4.886788 6.489654 8.870035 2.556955 16 C 5.518751 4.310423 4.675727 12.915287 2.578404 17 C 5.498350 3.720731 4.735527 12.214082 2.547520 18 C 1.376899 5.975935 7.738794 6.866181 4.436946 19 C 6.849915 5.235658 5.228188 14.214396 3.868260 20 C 6.833826 4.748448 5.279635 13.569551 3.843523 21 C 6.037226 2.198828 1.322792 12.228943 3.601928 22 C 2.314201 6.469317 7.936562 7.777844 4.815226 23 C 7.395297 5.394484 5.489132 14.490006 4.333707 24 C 2.452437 6.680783 8.575545 5.396151 5.542297 25 C 6.382920 1.324002 1.353016 11.677963 4.126073 26 C 3.742255 7.863648 9.648031 4.833223 6.833447 27 C 2.826973 6.471700 8.546658 4.835884 5.595204 28 C 4.876281 8.714810 10.565534 3.510769 7.929398 29 C 4.212092 7.477551 9.566454 3.513262 6.886467 30 C 5.070274 8.547338 10.533325 2.592311 7.958403 31 C 6.465506 9.675187 11.665427 1.162981 9.275075 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938073 2.728761 4.164275 9.415375 2.158745 34 H 4.041633 3.302527 3.920522 11.078145 2.193749 35 H 2.791935 5.283267 7.165770 9.308187 2.826725 36 H 4.061821 5.508577 6.980805 11.058162 2.766534 37 H 3.260282 6.386796 7.984132 10.143966 3.501833 38 H 3.774998 1.925955 4.058722 9.687479 1.934129 39 H 5.269809 3.571324 4.975133 11.512411 2.705360 40 H 7.581445 6.068685 5.778662 15.052831 4.731482 41 H 7.577021 5.328195 5.871592 13.982722 4.713250 42 H 6.389113 3.228093 2.150898 12.839232 4.010019 43 H 3.357817 7.328764 8.678651 7.750395 5.835049 44 H 7.087645 2.103157 2.149015 11.834720 4.960985 45 H 4.105943 8.283247 9.911546 5.634557 7.129681 46 H 2.443904 5.723414 7.881325 5.656882 4.807908 47 H 5.843635 9.667225 11.442180 3.490778 8.910940 48 H 4.841597 7.608431 9.757207 3.495431 7.210189 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902741 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836063 4.488343 17 C 3.566565 3.643390 1.396974 3.626590 4.917213 18 C 3.674545 4.435602 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854415 5.825695 20 C 4.741194 4.809447 2.442182 4.683559 6.169302 21 C 4.905383 2.535113 3.622742 6.123511 5.431503 22 C 3.914640 4.577175 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188197 6.527989 24 C 4.938430 5.550349 7.042418 5.329557 3.583102 25 C 5.643704 3.476756 4.235508 6.570781 6.145171 26 C 6.169790 6.694217 8.339658 6.602530 4.730934 27 C 5.215047 5.789328 7.050706 5.375150 4.117686 28 C 7.360035 7.817311 9.441144 7.677035 5.977578 29 C 6.577039 7.055087 8.319629 6.646135 5.503325 30 C 7.541239 7.980836 9.438554 7.701956 6.306682 31 C 8.915674 9.301390 10.737042 9.008101 7.717562 32 H 1.094629 2.822272 2.628059 2.152805 2.108484 33 H 2.796488 1.093103 3.465816 4.141396 2.572128 34 H 2.764701 1.090007 2.830963 4.236135 3.116192 35 H 2.164129 4.177058 3.549550 1.090838 2.741128 36 H 2.172377 4.241194 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874706 2.129061 3.629614 4.942293 40 H 5.153076 5.090500 3.427544 5.633992 6.465881 41 H 5.624068 5.718022 3.427586 5.387087 7.027503 42 H 5.095839 2.875903 3.927138 6.401556 5.615646 43 H 4.949361 5.456336 7.194786 5.796494 3.499361 44 H 6.491720 4.459672 5.035287 7.286219 6.982981 45 H 6.358115 6.878724 8.610584 6.908394 4.862728 46 H 4.558418 5.182168 6.200705 4.615514 3.706004 47 H 8.301083 8.724008 10.427181 8.651753 6.875910 48 H 7.039284 7.482048 8.566481 6.976505 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755273 4.310218 6.809773 4.518622 4.996286 22 C 6.656195 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799713 1.470285 9.264702 9.168528 25 C 4.894746 4.354066 7.237869 5.569212 5.086673 26 C 9.127488 9.159551 2.511588 10.493205 10.524663 27 C 8.107869 7.575976 2.480669 9.411114 8.948723 28 C 10.321218 10.152111 3.780705 11.679794 11.530567 29 C 9.427934 8.743525 3.760706 10.714197 10.106069 30 C 10.462565 9.972278 4.273898 11.786867 11.347210 31 C 11.807386 11.189350 5.703207 13.117352 12.554716 32 H 2.738683 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493406 3.607663 5.471462 5.750347 34 H 2.893015 4.128595 4.767430 4.172087 5.124044 35 H 4.569119 3.844837 4.088379 5.589673 4.998895 36 H 3.378496 2.996089 5.344812 4.159294 3.841976 37 H 4.550113 4.626074 4.298217 5.510567 5.572309 38 H 4.027170 2.917032 4.923158 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681437 4.797778 7.083166 4.371894 5.362602 43 H 7.574303 8.336876 2.219293 8.914751 9.587476 44 H 5.783219 4.907152 7.943584 6.353973 5.546856 45 H 9.253757 9.553592 2.745246 10.621337 10.892343 46 H 7.341418 6.612909 2.665625 8.600307 7.974772 47 H 11.254620 11.183733 4.657330 12.621731 12.560742 48 H 9.765443 8.823601 4.628496 10.997385 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065762 8.848587 0.000000 24 C 7.792475 2.540160 9.803153 0.000000 25 C 2.088318 7.661295 5.630076 7.918567 0.000000 26 C 8.851377 3.032192 11.106275 1.402987 9.050903 27 C 7.930149 3.775241 9.758730 1.402679 7.698312 28 C 9.879663 4.415258 12.209358 2.425239 9.864277 29 C 9.060602 4.958140 10.992464 2.425382 8.634764 30 C 9.979939 5.222075 12.164127 2.803843 9.679861 31 C 11.201557 6.627850 13.434243 4.233172 10.750058 32 H 4.947329 4.214904 4.833764 5.688160 6.037777 33 H 3.205689 3.820984 6.133926 4.623997 3.869280 34 H 2.649134 4.593440 5.115246 6.025281 4.136432 35 H 6.397497 4.862030 5.743169 4.889222 6.516802 36 H 6.149952 5.780857 4.329901 6.392612 6.577039 37 H 7.006398 4.633984 5.940661 5.357942 7.590261 38 H 3.680800 5.665394 5.137788 5.606111 3.147281 39 H 4.697098 7.280219 3.374801 7.422252 4.300534 40 H 5.026379 8.506840 2.162106 9.978851 6.313519 41 H 5.784517 9.435140 2.144341 9.843348 5.558580 42 H 1.081200 6.936455 5.155682 8.182346 3.147902 43 H 7.607426 1.080565 9.819371 2.949653 8.467679 44 H 3.133651 8.481642 6.222713 8.482719 1.081334 45 H 9.022608 2.737008 11.352025 2.164310 9.449645 46 H 7.310063 4.035907 8.850453 2.145746 6.970537 47 H 10.742392 5.077364 13.201397 3.408886 10.787350 48 H 9.372590 5.899549 11.143892 3.409092 8.716818 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137403 8.076997 7.516405 8.392069 33 H 5.716610 4.913705 6.811575 6.150958 7.004336 34 H 7.061206 6.471632 8.276096 7.777710 8.598600 35 H 6.222066 4.681301 7.161942 5.866638 7.015287 36 H 7.683696 6.360608 8.741680 7.599537 8.710856 37 H 6.510969 5.556065 7.609420 6.806575 7.744229 38 H 6.936636 5.244687 7.785592 6.318011 7.521607 39 H 8.811547 7.019153 9.696229 8.094248 9.382621 40 H 11.148403 10.234077 12.384024 11.564588 12.581127 41 H 11.224393 9.493887 12.157795 10.573604 11.867260 42 H 9.172652 8.482764 10.282022 9.669719 10.513988 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613595 8.111438 10.314286 8.924665 10.002827 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320182 3.263549 0.000000 34 H 9.958604 2.611846 1.780344 0.000000 35 H 8.257353 3.059554 4.242087 4.737531 0.000000 36 H 9.989853 2.501010 4.711167 4.534434 1.776647 37 H 9.054037 2.479002 4.849976 4.878904 1.774639 38 H 8.686717 4.034336 2.585390 3.458181 3.474124 39 H 10.530984 4.299395 4.528266 4.585516 3.528655 40 H 13.938378 4.494639 6.149186 4.652195 6.463424 41 H 13.012009 5.787592 6.604600 6.125182 5.557254 42 H 11.782241 4.908980 3.592258 2.550533 6.832415 43 H 6.639454 5.148673 4.663679 5.376070 5.918430 44 H 10.974837 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843822 5.922698 7.083070 6.687673 46 H 4.600573 5.566141 4.424568 5.963770 3.823648 47 H 2.673619 8.956555 7.701458 9.117122 8.181579 48 H 2.675608 8.044558 6.641037 8.301231 6.083896 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136408 4.685587 2.431612 0.000000 40 H 4.968733 6.161683 6.061817 4.950633 0.000000 41 H 4.505098 6.273829 4.788150 2.502343 4.298725 42 H 6.416375 7.182847 4.510510 5.360219 4.660038 43 H 6.816812 5.595021 6.660494 8.341604 9.345373 44 H 7.260880 8.336727 3.672707 4.689559 7.132950 45 H 7.995300 6.722510 7.465065 9.317520 11.187418 46 H 5.528180 4.943601 4.332864 5.999809 9.475956 47 H 9.728085 8.523260 8.816513 10.754355 13.287978 48 H 7.844765 7.220350 6.403148 8.068162 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240034 0.000000 43 H 10.480480 7.601266 0.000000 44 H 5.831075 4.164493 9.289958 0.000000 45 H 11.663233 9.220831 2.266862 10.095182 0.000000 46 H 8.473810 7.927404 4.788896 7.359145 4.295808 47 H 13.209488 11.097342 4.713983 11.244228 2.455380 48 H 10.516995 10.071988 6.344096 8.886362 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702549478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3210 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3659 231. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000156 -0.000000920 -0.000000855 2 9 0.000000169 -0.000001087 -0.000000386 3 9 -0.000000018 0.000000428 -0.000000028 4 8 -0.000000181 0.000000739 0.000000232 5 7 0.000000025 -0.000000827 0.000001056 6 7 0.000000058 0.000000101 -0.000000543 7 7 0.000000019 0.000000381 0.000002033 8 7 0.000000208 -0.000000051 0.000002322 9 7 -0.000000106 0.000001315 -0.000000062 10 6 0.000000111 0.000000053 0.000000024 11 6 0.000000091 -0.000000099 -0.000000643 12 6 -0.000000007 -0.000000592 0.000000568 13 6 -0.000000027 0.000000068 0.000000192 14 6 0.000000092 0.000000416 -0.000001262 15 6 0.000000133 -0.000000863 -0.000000877 16 6 0.000000081 -0.000000486 -0.000000017 17 6 -0.000000164 0.000000772 0.000000058 18 6 0.000000117 -0.000000249 -0.000000577 19 6 0.000000098 -0.000000344 -0.000000150 20 6 -0.000000147 0.000000879 0.000000127 21 6 -0.000000018 -0.000000940 0.000001628 22 6 0.000000331 -0.000001503 -0.000000977 23 6 -0.000000116 0.000000307 -0.000000102 24 6 0.000000032 -0.000000062 -0.000000529 25 6 -0.000000708 -0.000000254 0.000001975 26 6 0.000000043 -0.000000483 -0.000000692 27 6 -0.000000046 0.000000629 -0.000000184 28 6 0.000000095 -0.000000086 -0.000000509 29 6 -0.000000121 0.000000971 -0.000000185 30 6 -0.000000069 0.000000622 -0.000000275 31 6 -0.000000155 0.000000969 -0.000000117 32 1 0.000000105 -0.000000617 -0.000000896 33 1 0.000000031 -0.000000643 0.000000642 34 1 0.000000120 -0.000001175 0.000000397 35 1 -0.000000021 0.000000893 -0.000001075 36 1 0.000000004 0.000000619 -0.000001283 37 1 0.000000124 0.000000295 -0.000001782 38 1 -0.000000086 0.000000560 0.000000750 39 1 -0.000000163 0.000001226 0.000000273 40 1 0.000000122 -0.000000801 -0.000000304 41 1 -0.000000207 0.000001408 0.000000260 42 1 -0.000000016 -0.000001473 0.000001606 43 1 0.000000298 -0.000001600 -0.000000908 44 1 -0.000000269 0.000000438 0.000002692 45 1 0.000000189 -0.000001013 -0.000000819 46 1 -0.000000112 0.000000897 -0.000000209 47 1 0.000000092 -0.000000361 -0.000000622 48 1 -0.000000185 0.000001542 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000063 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= -2.86D-11 DEPred=-2.08D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.06079367D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00445 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79057 0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 -0.00000 0.00000 0.00001 0.00001 -0.71126 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 -0.00000 0.00000 0.00001 0.00001 3.11001 D9 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D10 -0.99090 0.00000 0.00000 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0.00001 0.00001 0.01370 D103 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.974751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730755 2.573137 2 9 0 -3.567915 -1.090225 1.752937 3 9 0 -7.014354 -1.105423 -1.411741 4 8 0 -0.869919 0.259097 -1.274036 5 7 0 -2.106291 2.040716 0.703463 6 7 0 1.543496 -1.027874 0.242236 7 7 0 -1.797440 2.734064 -0.414110 8 7 0 -3.462396 3.760871 0.708575 9 7 0 8.630841 0.988243 -1.660683 10 6 0 -1.555183 -0.221027 -0.146509 11 6 0 -0.890263 -1.574989 0.260693 12 6 0 -1.417042 0.802579 1.005364 13 6 0 -3.035685 -0.462148 -0.472676 14 6 0 -0.804284 -2.529823 -0.933107 15 6 0 0.472512 -1.397067 0.874959 16 6 0 -3.968321 -0.881651 0.476796 17 6 0 -3.517379 -0.273643 -1.770356 18 6 0 2.644707 -0.978643 1.067319 19 6 0 -5.305814 -1.104427 0.193788 20 6 0 -4.851182 -0.484640 -2.105991 21 6 0 -3.101062 2.664957 1.355250 22 6 0 2.396619 -1.327568 2.372469 23 6 0 -5.725540 -0.896829 -1.112135 24 6 0 3.938120 -0.566812 0.502327 25 6 0 -2.640813 3.753587 -0.366414 26 6 0 5.121914 -0.609032 1.254140 27 6 0 3.997735 -0.117038 -0.824947 28 6 0 6.328518 -0.209972 0.703442 29 6 0 5.199898 0.283707 -1.386326 30 6 0 6.375422 0.240864 -0.624061 31 6 0 7.618751 0.652864 -1.196226 32 1 0 -1.537156 -2.017067 1.025094 33 1 0 -0.355829 1.022699 1.147661 34 1 0 -1.831612 0.413290 1.935258 35 1 0 -0.144045 -2.117039 -1.697059 36 1 0 -1.793266 -2.690988 -1.369754 37 1 0 -0.407331 -3.496470 -0.612072 38 1 0 -1.048420 1.217772 -1.335588 39 1 0 -2.809551 0.040298 -2.529205 40 1 0 -5.992642 -1.428025 0.966611 41 1 0 -5.212726 -0.335090 -3.117046 42 1 0 -3.517917 2.295181 2.281799 43 1 0 3.079458 -1.364573 3.209119 44 1 0 -2.653825 4.514876 -1.134237 45 1 0 5.107769 -0.963901 2.279538 46 1 0 3.082814 -0.086407 -1.406046 47 1 0 7.238778 -0.247500 1.292388 48 1 0 5.236049 0.631794 -2.413257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622018 4.273455 6.295631 0.000000 5 N 5.083346 3.611167 6.201723 2.934840 0.000000 6 N 2.562674 5.330350 8.716563 3.127291 4.790607 7 N 5.942568 4.738761 6.553863 2.779429 1.350959 8 N 7.164026 4.963362 6.386937 4.786868 2.190430 9 N 9.355743 12.836763 15.786626 9.536540 11.044587 10 C 3.867717 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103483 6.365692 2.391586 3.840324 12 C 3.680109 2.961052 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917431 14 C 3.915045 4.113992 6.389287 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300929 16 C 5.226465 1.353649 3.590956 3.737221 3.472573 17 C 6.256463 3.617036 3.612382 2.745758 3.669769 18 C 2.539317 6.251335 9.972927 4.400743 5.641002 19 C 6.530434 2.334832 2.344533 4.867327 4.515379 20 C 7.399079 4.111548 2.355137 4.134700 4.669569 21 C 5.965351 3.804931 6.098021 4.204677 1.343158 22 C 1.713465 6.001318 10.145739 5.146336 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002452 24 C 3.981113 7.627486 11.131507 5.191804 6.585936 25 C 7.083209 5.367837 6.620464 4.021356 2.089085 26 C 4.708440 8.717424 12.435527 6.561051 7.718248 27 C 4.974109 8.051809 11.071917 4.902776 6.652148 28 C 6.082934 9.990779 13.539131 7.479835 8.729925 29 C 6.292519 9.413672 12.293018 6.070906 7.799660 30 C 6.769715 10.309795 13.480321 7.274460 8.771616 31 C 8.195133 11.699462 14.739939 8.498154 10.005568 32 H 2.771163 2.347930 6.063742 3.303351 4.110105 33 H 3.289650 3.892082 7.444152 2.590751 2.073110 34 H 3.410938 2.304029 6.353716 3.353833 2.059437 35 H 4.378510 4.967867 6.950246 2.520291 5.186506 36 H 4.785719 3.932304 5.456697 3.092690 5.175445 37 H 3.819357 4.623048 7.071728 3.841415 5.939488 38 H 5.213690 4.605832 6.402765 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320667 3.866056 40 H 6.931581 2.571326 2.608550 5.840306 5.215854 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869570 3.426831 6.118123 4.878678 2.132741 43 H 2.448619 6.810529 11.104259 6.191330 6.690762 44 H 8.018332 6.370910 7.118917 4.616656 3.130240 45 H 4.440945 8.692569 12.672468 7.060904 7.972100 46 H 4.900065 7.430950 10.148460 3.970000 5.991785 47 H 6.784565 10.849282 14.532726 8.520220 9.639143 48 H 7.115453 9.891022 12.413434 6.222506 8.099936 6 7 8 9 10 6 N 0.000000 7 N 5.073935 0.000000 8 N 6.943235 2.255401 0.000000 9 N 7.610275 10.646637 12.631201 0.000000 10 C 3.225513 2.977055 4.497126 10.368710 0.000000 11 C 2.494566 4.454914 5.940360 10.045560 1.562417 12 C 3.563384 2.426982 3.608747 10.397223 1.547147 13 C 4.669052 3.428184 4.405829 11.816210 1.535061 14 C 3.024790 5.381841 7.023782 10.095927 2.552082 15 C 1.297555 4.886780 6.489647 8.870035 2.556954 16 C 5.518744 4.310433 4.675756 12.915271 2.578405 17 C 5.498349 3.720738 4.735549 12.214075 2.547520 18 C 1.376898 5.975910 7.738760 6.866181 4.436940 19 C 6.849910 5.235670 5.228224 14.214384 3.868260 20 C 6.833826 4.748457 5.279666 13.569548 3.843523 21 C 6.037195 2.198828 1.322792 12.228851 3.601934 22 C 2.314201 6.469313 7.936549 7.777842 4.815228 23 C 7.395295 5.394496 5.489169 14.490000 4.333708 24 C 2.452437 6.680740 8.575490 5.396151 5.542286 25 C 6.382888 1.324002 1.353016 11.677861 4.126076 26 C 3.742252 7.863638 9.648009 4.833224 6.833446 27 C 2.826975 6.471601 8.546545 4.835884 5.595175 28 C 4.876280 8.714784 10.565492 3.510769 7.929393 29 C 4.212094 7.477446 9.566328 3.513262 6.886438 30 C 5.070274 8.547269 10.533235 2.592311 7.958385 31 C 6.465507 9.675110 11.665325 1.162981 9.275055 32 H 3.328932 4.971147 6.098468 10.937708 2.144467 33 H 2.938040 2.728761 4.164270 9.415319 2.158745 34 H 4.041612 3.302527 3.920524 11.078099 2.193747 35 H 2.791943 5.283264 7.165777 9.308208 2.826726 36 H 4.061827 5.508580 6.980826 11.058182 2.766535 37 H 3.260297 6.386794 7.984143 10.144003 3.501834 38 H 3.774981 1.925952 4.058723 9.687439 1.934130 39 H 5.269810 3.571326 4.975147 11.512407 2.705359 40 H 7.581439 6.068698 5.778700 15.052817 4.731483 41 H 7.577023 5.328203 5.871621 13.982724 4.713250 42 H 6.389085 3.228093 2.150899 12.839142 4.010026 43 H 3.357817 7.328761 8.678638 7.750391 5.835052 44 H 7.087613 2.103157 2.149015 11.834609 4.960987 45 H 4.105938 8.283271 9.911565 5.634558 7.129690 46 H 2.443909 5.723275 7.881177 5.656883 4.807865 47 H 5.843632 9.667218 11.442160 3.490778 8.910941 48 H 4.841600 7.608292 9.757045 3.495431 7.210151 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076756 0.000000 15 C 1.505368 2.902734 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836070 4.488339 17 C 3.566567 3.643389 1.396974 3.626598 4.917214 18 C 3.674545 4.435583 5.908062 4.278247 2.220476 19 C 4.441059 4.406572 2.451568 4.854423 5.825692 20 C 4.741195 4.809446 2.442182 4.683568 6.169303 21 C 4.905388 2.535113 3.622758 6.123521 5.431497 22 C 3.914640 4.577173 6.193038 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188206 6.527988 24 C 4.938430 5.550319 7.042410 5.329566 3.583102 25 C 5.643705 3.476757 4.235520 6.570785 6.145163 26 C 6.169788 6.694213 8.339657 6.602523 4.730932 27 C 5.215051 5.789261 7.050687 5.375184 4.117688 28 C 7.360033 7.817296 9.441140 7.677034 5.977576 29 C 6.577042 7.055021 8.319609 6.646169 5.503326 30 C 7.541239 7.980793 9.438543 7.701973 6.306682 31 C 8.915675 9.301343 10.737029 9.008121 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796482 1.093103 3.465817 4.141391 2.572117 34 H 2.764699 1.090007 2.830959 4.236134 3.116186 35 H 2.164129 4.177054 3.549558 1.090838 2.741127 36 H 2.172378 4.241195 2.704825 1.093033 3.441905 37 H 2.164955 4.702918 4.016813 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629621 4.942296 40 H 5.153076 5.090502 3.427544 5.633999 6.465878 41 H 5.624070 5.718022 3.427586 5.387096 7.027506 42 H 5.095846 2.875903 3.927154 6.401569 5.615640 43 H 4.949361 5.456336 7.194787 5.796490 3.499361 44 H 6.491720 4.459671 5.035300 7.286222 6.982973 45 H 6.358108 6.878744 8.610591 6.908369 4.862724 46 H 4.558424 5.182075 6.200677 4.615569 3.706007 47 H 8.301080 8.724006 10.427182 8.651744 6.875908 48 H 7.039290 7.481963 8.566455 6.976553 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640050 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755296 4.310232 6.809743 4.518649 4.996306 22 C 6.656191 7.297199 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912749 7.799711 1.470285 9.264694 9.168528 25 C 4.894764 4.354078 7.237839 5.569233 5.086691 26 C 9.127484 9.159554 2.511587 10.493202 10.524666 27 C 8.107849 7.575965 2.480669 9.411099 8.948716 28 C 10.321212 10.152113 3.780704 11.679789 11.530569 29 C 9.427913 8.743514 3.760706 10.714181 10.106062 30 C 10.462550 9.972273 4.273897 11.786856 11.347207 31 C 11.807370 11.189344 5.703207 13.117340 12.554713 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607637 5.471462 5.750349 34 H 2.893011 4.128590 4.767413 4.172082 5.124038 35 H 4.569127 3.844849 4.088382 5.589682 4.998909 36 H 3.378507 2.996097 5.344815 4.159307 3.841987 37 H 4.550117 4.626081 4.298225 5.510573 5.572318 38 H 4.027175 2.917036 4.923148 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649617 1.083376 3.410834 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681462 4.797793 7.083136 4.371922 5.362621 43 H 7.574299 8.336879 2.219292 8.914746 9.587477 44 H 5.783237 4.907167 7.943553 6.353996 5.546876 45 H 9.253759 9.553599 2.745244 10.621338 10.892348 46 H 7.341391 6.612891 2.665625 8.600286 7.974760 47 H 11.254618 11.183738 4.657330 12.621729 12.560746 48 H 9.765417 8.823584 4.628496 10.997365 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065787 8.848586 0.000000 24 C 7.792426 2.540159 9.803149 0.000000 25 C 2.088318 7.661288 5.630098 7.918517 0.000000 26 C 8.851360 3.032192 11.106275 1.402987 9.050887 27 C 7.930049 3.775239 9.758721 1.402678 7.698202 28 C 9.879628 4.415258 12.209357 2.425239 9.864242 29 C 9.060494 4.958138 10.992455 2.425382 8.634642 30 C 9.979863 5.222073 12.164122 2.803842 9.679778 31 C 11.201471 6.627848 13.434237 4.233171 10.749964 32 H 4.947338 4.214904 4.833761 5.688161 6.037781 33 H 3.205684 3.820979 6.133927 4.623959 3.869279 34 H 2.649135 4.593438 5.115241 6.025255 4.136433 35 H 6.397502 4.862026 5.743182 4.889231 6.516803 36 H 6.149969 5.780854 4.329914 6.392620 6.577048 37 H 7.006406 4.633978 5.940669 5.357959 7.590264 38 H 3.680801 5.665398 5.137793 5.606091 3.147279 39 H 4.697106 7.280225 3.374801 7.422253 4.300540 40 H 5.026408 8.506834 2.162105 9.978842 6.313542 41 H 5.784535 9.435143 2.144341 9.843350 5.558596 42 H 1.081201 6.936444 5.155707 8.182298 3.147903 43 H 7.607416 1.080565 9.819370 2.949652 8.467673 44 H 3.133651 8.481634 6.222738 8.482666 1.081334 45 H 9.022628 2.737010 11.352027 2.164309 9.449670 46 H 7.309931 4.035904 8.850439 2.145746 6.970387 47 H 10.742377 5.077365 13.201398 3.408886 10.787337 48 H 9.372451 5.899546 11.143880 3.409092 8.716658 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137408 8.076997 7.516410 8.392071 33 H 5.716603 4.913624 6.811556 6.150879 7.004285 34 H 7.061203 6.471573 8.276082 7.777651 8.598561 35 H 6.222056 4.681338 7.161939 5.866675 7.015304 36 H 7.683689 6.360638 8.741679 7.599568 8.710871 37 H 6.510959 5.556120 7.609422 6.806631 7.744259 38 H 6.936636 5.244631 7.785583 6.317954 7.521573 39 H 8.811553 7.019145 9.696233 8.094239 9.382619 40 H 11.148398 10.234061 12.384017 11.564571 12.581115 41 H 11.224398 9.493885 12.157800 10.573602 11.867261 42 H 9.172634 8.482670 10.281987 9.669616 10.513914 43 H 2.926501 4.321257 4.262383 5.322707 5.304156 44 H 9.613578 8.111321 10.314248 8.924534 10.002738 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320127 3.263546 0.000000 34 H 9.958562 2.611846 1.780343 0.000000 35 H 8.257373 3.059554 4.242080 4.737529 0.000000 36 H 9.989871 2.501011 4.711164 4.534436 1.776647 37 H 9.054071 2.479002 4.849969 4.878902 1.774639 38 H 8.686680 4.034336 2.585393 3.458180 3.474122 39 H 10.530981 4.299393 4.528267 4.585511 3.528668 40 H 13.938364 4.494635 6.149186 4.652192 6.463433 41 H 13.012011 5.787589 6.604602 6.125176 5.557269 42 H 11.782157 4.908992 3.592252 2.550535 6.832423 43 H 6.639450 5.148674 4.663676 5.376070 5.918426 44 H 10.974734 6.969644 4.762682 5.188529 7.113231 45 H 4.582565 6.843816 5.922721 7.083091 6.687645 46 H 4.600573 5.566149 4.424455 5.963689 3.823712 47 H 2.673619 8.956553 7.701455 9.117121 8.181568 48 H 2.675608 8.044566 6.640937 8.301154 6.083949 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136413 4.685594 2.431615 0.000000 40 H 4.968746 6.161689 6.061823 4.950633 0.000000 41 H 4.505108 6.273838 4.788154 2.502344 4.298725 42 H 6.416396 7.182858 4.510511 5.360227 4.660069 43 H 6.816809 5.595014 6.660499 8.341610 9.345366 44 H 7.260888 8.336729 3.672704 4.689566 7.132975 45 H 7.995276 6.722472 7.465085 9.317530 11.187417 46 H 5.528229 4.943686 4.332776 5.999792 9.475935 47 H 9.728075 8.523248 8.816515 10.754363 13.287974 48 H 7.844811 7.220427 6.403070 8.068147 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240051 0.000000 43 H 10.480483 7.601255 0.000000 44 H 5.831096 4.164493 9.289951 0.000000 45 H 11.663239 9.220849 2.266870 10.095206 0.000000 46 H 8.473804 7.927282 4.788889 7.358988 4.295807 47 H 13.209495 11.097326 4.713985 11.244213 2.455381 48 H 10.516991 10.071858 6.344090 8.886188 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710526616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3496 3330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000445 -0.000002048 -0.000001042 2 9 0.000000188 -0.000001134 -0.000000156 3 9 -0.000000088 0.000000411 -0.000000069 4 8 -0.000000022 0.000000512 0.000000280 5 7 -0.000000087 -0.000000016 0.000001503 6 7 0.000000061 -0.000000400 -0.000000676 7 7 -0.000000463 -0.000000262 0.000001081 8 7 -0.000000646 -0.000001216 0.000002173 9 7 -0.000000236 0.000001240 0.000000001 10 6 -0.000000135 -0.000000055 0.000000032 11 6 0.000000094 -0.000000297 -0.000000829 12 6 0.000000062 -0.000000616 0.000000578 13 6 0.000000011 0.000000133 -0.000000119 14 6 -0.000000013 0.000000519 -0.000001187 15 6 0.000000060 0.000000219 -0.000000567 16 6 0.000000083 -0.000000409 -0.000000304 17 6 -0.000000071 0.000000779 0.000000232 18 6 0.000000200 -0.000000737 -0.000000738 19 6 -0.000000012 -0.000000375 -0.000000219 20 6 -0.000000110 0.000000899 0.000000129 21 6 -0.000000030 -0.000000738 0.000001823 22 6 0.000000069 -0.000000610 -0.000000647 23 6 0.000000042 0.000000314 0.000000117 24 6 0.000000067 -0.000000154 -0.000000558 25 6 0.000000570 0.000000489 0.000002701 26 6 0.000000174 -0.000000381 -0.000000585 27 6 -0.000000067 0.000000592 -0.000000389 28 6 0.000000025 -0.000000089 -0.000000541 29 6 -0.000000119 0.000000987 -0.000000138 30 6 -0.000000050 0.000000607 -0.000000242 31 6 -0.000000062 0.000001017 -0.000000179 32 1 0.000000221 -0.000000657 -0.000000949 33 1 0.000000017 -0.000000623 0.000000587 34 1 0.000000097 -0.000001062 0.000000418 35 1 -0.000000025 0.000000891 -0.000001065 36 1 0.000000043 0.000000662 -0.000001233 37 1 0.000000112 0.000000302 -0.000001798 38 1 -0.000000226 0.000000778 0.000000797 39 1 -0.000000206 0.000001192 0.000000260 40 1 0.000000155 -0.000000805 -0.000000269 41 1 -0.000000206 0.000001417 0.000000216 42 1 0.000000113 -0.000001306 0.000001464 43 1 0.000000269 -0.000001533 -0.000000881 44 1 -0.000000333 0.000000499 0.000002603 45 1 0.000000224 -0.000000957 -0.000000831 46 1 -0.000000083 0.000000878 -0.000000222 47 1 0.000000110 -0.000000362 -0.000000562 48 1 -0.000000222 0.000001507 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002701 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000089 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= 4.55D-11 DEPred=-2.97D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.26487056D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414386D-03 Quartic linear search produced a step of -0.81309. Iteration 1 RMS(Cart)= 0.00004671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 0.00000 -0.00000 1.56164 A2 1.87227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.940567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730749 2.573131 2 9 0 -3.567918 -1.090233 1.752929 3 9 0 -7.014346 -1.105424 -1.411762 4 8 0 -0.869917 0.259126 -1.274022 5 7 0 -2.106310 2.040716 0.703491 6 7 0 1.543503 -1.027866 0.242232 7 7 0 -1.797463 2.734079 -0.414074 8 7 0 -3.462446 3.760847 0.708606 9 7 0 8.630861 0.988189 -1.660702 10 6 0 -1.555183 -0.221013 -0.146503 11 6 0 -0.890258 -1.574976 0.260687 12 6 0 -1.417050 0.802583 1.005381 13 6 0 -3.035683 -0.462138 -0.472677 14 6 0 -0.804276 -2.529798 -0.933122 15 6 0 0.472517 -1.397056 0.874954 16 6 0 -3.968321 -0.881652 0.476788 17 6 0 -3.517372 -0.273626 -1.770357 18 6 0 2.644713 -0.978638 1.067315 19 6 0 -5.305812 -1.104432 0.193774 20 6 0 -4.851173 -0.484626 -2.105999 21 6 0 -3.101099 2.664934 1.355275 22 6 0 2.396623 -1.327562 2.372466 23 6 0 -5.725533 -0.896826 -1.112150 24 6 0 3.938128 -0.566814 0.502322 25 6 0 -2.640852 3.753588 -0.366374 26 6 0 5.121909 -0.608962 1.254160 27 6 0 3.997759 -0.117123 -0.824979 28 6 0 6.328516 -0.209916 0.703458 29 6 0 5.199925 0.283610 -1.386362 30 6 0 6.375437 0.240835 -0.624072 31 6 0 7.618768 0.652821 -1.196242 32 1 0 -1.537149 -2.017064 1.025084 33 1 0 -0.355839 1.022711 1.147678 34 1 0 -1.831616 0.413283 1.935272 35 1 0 -0.144039 -2.117006 -1.697071 36 1 0 -1.793258 -2.690963 -1.369769 37 1 0 -0.407319 -3.496447 -0.612096 38 1 0 -1.048427 1.217800 -1.335567 39 1 0 -2.809543 0.040323 -2.529202 40 1 0 -5.992641 -1.428038 0.966592 41 1 0 -5.212714 -0.335071 -3.117055 42 1 0 -3.517954 2.295142 2.281817 43 1 0 3.079462 -1.364576 3.209115 44 1 0 -2.653870 4.514884 -1.134190 45 1 0 5.107752 -0.963759 2.279583 46 1 0 3.082848 -0.086544 -1.406095 47 1 0 7.238766 -0.247389 1.292424 48 1 0 5.236088 0.631632 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083342 3.611158 6.201718 2.934841 0.000000 6 N 2.562673 5.330358 8.716563 3.127295 4.790625 7 N 5.942565 4.738753 6.553856 2.779432 1.350959 8 N 7.164025 4.963337 6.386904 4.786865 2.190430 9 N 9.355745 12.836780 15.786629 9.536552 11.044640 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835579 3.103487 6.365691 2.391585 3.840324 12 C 3.680105 2.961049 6.388488 2.406320 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917427 14 C 3.915048 4.113993 6.389280 2.810449 5.026271 15 C 1.751724 4.146094 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472566 17 C 6.256461 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251345 9.972929 4.400744 5.641019 19 C 6.530438 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965350 3.804908 6.097998 4.204674 1.343158 22 C 1.713465 6.001325 10.145740 5.146332 5.865763 23 C 7.491586 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627498 11.131510 5.191809 6.585964 25 C 7.083207 5.367821 6.620444 4.021356 2.089085 26 C 4.708440 8.717425 12.435526 6.561042 7.718237 27 C 4.974111 8.051834 11.071924 4.902803 6.652229 28 C 6.082935 9.990783 13.539130 7.479831 8.729927 29 C 6.292521 9.413696 12.293025 6.070931 7.799743 30 C 6.769716 10.309810 13.480324 7.274470 8.771660 31 C 8.195135 11.699479 14.739942 8.498166 10.005618 32 H 2.771163 2.347935 6.063744 3.303351 4.110103 33 H 3.289649 3.892083 7.444152 2.590747 2.073110 34 H 3.410932 2.304030 6.353723 3.353833 2.059437 35 H 4.378513 4.967868 6.950238 2.520292 5.186507 36 H 4.785721 3.932302 5.456689 3.092693 5.175441 37 H 3.819362 4.623051 7.071722 3.841416 5.939488 38 H 5.213685 4.605829 6.402762 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866059 40 H 6.931586 2.571326 2.608550 5.840306 5.215845 41 H 8.354728 5.195418 2.597564 4.754969 5.467237 42 H 5.869568 3.426804 6.118098 4.878674 2.132741 43 H 2.448618 6.810537 11.104261 6.191326 6.690769 44 H 8.018331 6.370893 7.118894 4.616657 3.130240 45 H 4.440945 8.692561 12.672464 7.060884 7.972053 46 H 4.900068 7.430984 10.148471 3.970048 5.991907 47 H 6.784564 10.849280 14.532723 8.520208 9.639124 48 H 7.115455 9.891053 12.413444 6.222543 8.100049 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646697 12.631284 0.000000 10 C 3.225520 2.977056 4.497119 10.368725 0.000000 11 C 2.494566 4.454916 5.940354 10.045558 1.562417 12 C 3.563399 2.426982 3.608746 10.397258 1.547147 13 C 4.669056 3.428180 4.405810 11.816221 1.535060 14 C 3.024785 5.381843 7.023771 10.095911 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556955 16 C 5.518749 4.310425 4.675730 12.915284 2.578405 17 C 5.498349 3.720736 4.735531 12.214080 2.547520 18 C 1.376899 5.975927 7.738785 6.866181 4.436944 19 C 6.849914 5.235662 5.228192 14.214393 3.868260 20 C 6.833826 4.748454 5.279641 13.569551 3.843523 21 C 6.037214 2.198828 1.322792 12.228919 3.601927 22 C 2.314201 6.469319 7.936563 7.777845 4.815228 23 C 7.395296 5.394489 5.489138 14.490005 4.333707 24 C 2.452437 6.680770 8.575530 5.396151 5.542294 25 C 6.382909 1.324002 1.353016 11.677938 4.126073 26 C 3.742255 7.863628 9.648006 4.833224 6.833441 27 C 2.826972 6.471691 8.546648 4.835884 5.595202 28 C 4.876282 8.714787 10.565507 3.510769 7.929392 29 C 4.212092 7.477539 9.566439 3.513262 6.886464 30 C 5.070274 8.547318 10.533303 2.592311 7.958398 31 C 6.465506 9.675166 11.665401 1.162981 9.275070 32 H 3.328931 4.971146 6.098458 10.937706 2.144467 33 H 2.938060 2.728759 4.164275 9.415358 2.158744 34 H 4.041623 3.302527 3.920524 11.078130 2.193748 35 H 2.791938 5.283267 7.165771 9.308191 2.826725 36 H 4.061823 5.508579 6.980808 11.058167 2.766534 37 H 3.260288 6.386796 7.984133 10.143975 3.501833 38 H 3.774992 1.925955 4.058722 9.687469 1.934129 39 H 5.269809 3.571329 4.975136 11.512410 2.705360 40 H 7.581444 6.068688 5.778665 15.052828 4.731482 41 H 7.577021 5.328201 5.871598 13.982723 4.713250 42 H 6.389103 3.228093 2.150899 12.839209 4.010018 43 H 3.357817 7.328769 8.678656 7.750396 5.835053 44 H 7.087634 2.103157 2.149015 11.834693 4.960984 45 H 4.105945 8.283223 9.911517 5.634557 7.129675 46 H 2.443902 5.723413 7.881324 5.656882 4.807909 47 H 5.843635 9.667198 11.442148 3.490778 8.910934 48 H 4.841596 7.608422 9.757196 3.495431 7.210187 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395453 3.836068 4.488342 17 C 3.566565 3.643391 1.396974 3.626592 4.917213 18 C 3.674546 4.435595 5.908066 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825694 20 C 4.741194 4.809448 2.442182 4.683561 6.169302 21 C 4.905383 2.535113 3.622742 6.123512 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092637 2.798781 5.188201 6.527989 24 C 4.938430 5.550338 7.042416 5.329560 3.583102 25 C 5.643703 3.476756 4.235509 6.570781 6.145169 26 C 6.169791 6.694202 8.339654 6.602537 4.730935 27 C 5.215047 5.789321 7.050706 5.375150 4.117686 28 C 7.360036 7.817295 9.441140 7.677042 5.977578 29 C 6.577039 7.055079 8.319627 6.646136 5.503325 30 C 7.541239 7.980823 9.438552 7.701961 6.306682 31 C 8.915674 9.301376 10.737039 9.008106 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764699 1.090007 2.830964 4.236135 3.116188 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777044 3.746618 39 H 3.751844 3.874706 2.129061 3.629613 4.942292 40 H 5.153078 5.090501 3.427544 5.633997 6.465881 41 H 5.624068 5.718024 3.427586 5.387089 7.027503 42 H 5.095839 2.875903 3.927138 6.401557 5.615643 43 H 4.949360 5.456340 7.194788 5.796489 3.499361 44 H 6.491719 4.459671 5.035288 7.286219 6.982979 45 H 6.358117 6.878707 8.610580 6.908403 4.862729 46 H 4.558417 5.182167 6.200706 4.615510 3.706003 47 H 8.301084 8.723990 10.427176 8.651761 6.875911 48 H 7.039284 7.482042 8.566481 6.976504 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755274 4.310219 6.809765 4.518624 4.996289 22 C 6.656195 7.297198 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799713 1.470285 9.264700 9.168529 25 C 4.894747 4.354068 7.237861 5.569213 5.086676 26 C 9.127484 9.159549 2.511588 10.493202 10.524662 27 C 8.107869 7.575977 2.480669 9.411114 8.948725 28 C 10.321214 10.152110 3.780705 11.679791 11.530566 29 C 9.427932 8.743526 3.760706 10.714196 10.106070 30 C 10.462562 9.972277 4.273898 11.786865 11.347210 31 C 11.807382 11.189349 5.703207 13.117349 12.554716 32 H 2.738683 3.843872 4.309070 3.965702 4.809865 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893016 4.128596 4.767422 4.172087 5.124045 35 H 4.569124 3.844840 4.088380 5.589677 4.998899 36 H 3.378502 2.996090 5.344813 4.159300 3.841979 37 H 4.550116 4.626075 4.298219 5.510571 5.572311 38 H 4.027171 2.917033 4.923156 5.084974 4.237062 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681437 4.797779 7.083158 4.371895 5.362603 43 H 7.574303 8.336878 2.219293 8.914751 9.587477 44 H 5.783220 4.907156 7.943576 6.353975 5.546860 45 H 9.253751 9.553589 2.745246 10.621333 10.892341 46 H 7.341419 6.612911 2.665625 8.600308 7.974774 47 H 11.254615 11.183730 4.657330 12.621727 12.560740 48 H 9.765442 8.823602 4.628496 10.997385 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065764 8.848587 0.000000 24 C 7.792461 2.540160 9.803152 0.000000 25 C 2.088318 7.661298 5.630079 7.918554 0.000000 26 C 8.851355 3.032191 11.106273 1.402987 9.050881 27 C 7.930141 3.775242 9.758731 1.402679 7.698304 28 C 9.879639 4.415258 12.209356 2.425239 9.864252 29 C 9.060589 4.958141 10.992464 2.425382 8.634751 30 C 9.979920 5.222075 12.164126 2.803843 9.679840 31 C 11.201535 6.627850 13.434242 4.233172 10.750035 32 H 4.947329 4.214903 4.833763 5.688160 6.037776 33 H 3.205689 3.820986 6.133927 4.623984 3.869280 34 H 2.649135 4.593439 5.115247 6.025270 4.136433 35 H 6.397497 4.862027 5.743174 4.889225 6.516802 36 H 6.149954 5.780855 4.329906 6.392615 6.577040 37 H 7.006398 4.633979 5.940664 5.357947 7.590261 38 H 3.680799 5.665398 5.137789 5.606106 3.147280 39 H 4.697099 7.280221 3.374801 7.422252 4.300537 40 H 5.026381 8.506840 2.162106 9.978849 6.313520 41 H 5.784521 9.435141 2.144341 9.843349 5.558584 42 H 1.081201 6.936456 5.155684 8.182333 3.147902 43 H 7.607431 1.080565 9.819372 2.949653 8.467687 44 H 3.133651 8.481644 6.222717 8.482705 1.081334 45 H 9.022582 2.737006 11.352022 2.164310 9.449620 46 H 7.310061 4.035908 8.850455 2.145745 6.970536 47 H 10.742364 5.077363 13.201394 3.408886 10.787320 48 H 9.372580 5.899550 11.143893 3.409092 8.716809 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137403 8.076999 7.516405 8.392070 33 H 5.716592 4.913696 6.811556 6.150947 7.004320 34 H 7.061190 6.471624 8.276079 7.777701 8.598586 35 H 6.222072 4.681300 7.161948 5.866639 7.015291 36 H 7.683702 6.360608 8.741686 7.599538 8.710860 37 H 6.510980 5.556066 7.609431 6.806579 7.744237 38 H 6.936627 5.244684 7.785582 6.318006 7.521598 39 H 8.811546 7.019154 9.696228 8.094249 9.382621 40 H 11.148399 10.234076 12.384020 11.564587 12.581125 41 H 11.224393 9.493889 12.157795 10.573606 11.867261 42 H 9.172630 8.482756 10.281999 9.669707 10.513970 43 H 2.926498 4.321263 4.262382 5.322713 5.304160 44 H 9.613572 8.111428 10.314259 8.924650 10.002804 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320165 3.263549 0.000000 34 H 9.958590 2.611846 1.780343 0.000000 35 H 8.257358 3.059554 4.242084 4.737530 0.000000 36 H 9.989857 2.501010 4.711166 4.534435 1.776647 37 H 9.054046 2.479001 4.849974 4.878903 1.774639 38 H 8.686708 4.034336 2.585390 3.458181 3.474123 39 H 10.530984 4.299393 4.528266 4.585517 3.528657 40 H 13.938375 4.494639 6.149186 4.652197 6.463429 41 H 13.012010 5.787590 6.604601 6.125183 5.557258 42 H 11.782220 4.908981 3.592259 2.550534 6.832416 43 H 6.639454 5.148672 4.663685 5.376071 5.918426 44 H 10.974811 6.969640 4.762682 5.188529 7.113231 45 H 4.582564 6.843824 5.922677 7.083052 6.687680 46 H 4.600573 5.566140 4.424565 5.963767 3.823643 47 H 2.673619 8.956556 7.701437 9.117103 8.181587 48 H 2.675608 8.044558 6.641028 8.301223 6.083896 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136406 4.685586 2.431614 0.000000 40 H 4.968740 6.161687 6.061818 4.950633 0.000000 41 H 4.505099 6.273830 4.788152 2.502344 4.298725 42 H 6.416377 7.182847 4.510509 5.360220 4.660039 43 H 6.816809 5.595013 6.660500 8.341607 9.345373 44 H 7.260880 8.336726 3.672705 4.689561 7.132952 45 H 7.995308 6.722524 7.465055 9.317519 11.187414 46 H 5.528176 4.943597 4.332865 5.999812 9.475957 47 H 9.728093 8.523274 8.816501 10.754354 13.287973 48 H 7.844765 7.220351 6.403145 8.068163 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480482 7.601271 0.000000 44 H 5.831081 4.164493 9.289965 0.000000 45 H 11.663232 9.220805 2.266858 10.095155 0.000000 46 H 8.473813 7.927403 4.788898 7.359144 4.295808 47 H 13.209488 11.097315 4.713981 11.244196 2.455379 48 H 10.516998 10.071980 6.344098 8.886352 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705156676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000374 -0.000001636 -0.000000923 2 9 0.000000211 -0.000001112 -0.000000230 3 9 -0.000000080 0.000000420 -0.000000062 4 8 -0.000000173 0.000000624 0.000000267 5 7 -0.000000297 -0.000000304 0.000001221 6 7 -0.000000001 -0.000000285 -0.000000611 7 7 -0.000000183 -0.000000030 0.000001463 8 7 -0.000000296 -0.000000810 0.000002344 9 7 -0.000000206 0.000001251 -0.000000006 10 6 -0.000000017 0.000000003 -0.000000052 11 6 0.000000089 -0.000000155 -0.000000754 12 6 0.000000093 -0.000000575 0.000000537 13 6 -0.000000043 0.000000072 0.000000128 14 6 0.000000030 0.000000476 -0.000001194 15 6 0.000000137 -0.000000243 -0.000000795 16 6 0.000000182 -0.000000418 -0.000000297 17 6 -0.000000119 0.000000772 0.000000168 18 6 0.000000191 -0.000000524 -0.000000635 19 6 -0.000000031 -0.000000360 -0.000000242 20 6 -0.000000061 0.000000902 0.000000118 21 6 0.000000057 -0.000000729 0.000001839 22 6 0.000000117 -0.000000912 -0.000000754 23 6 -0.000000019 0.000000292 0.000000091 24 6 0.000000067 -0.000000105 -0.000000539 25 6 0.000000096 0.000000103 0.000002363 26 6 0.000000156 -0.000000492 -0.000000672 27 6 -0.000000060 0.000000696 -0.000000258 28 6 0.000000046 -0.000000042 -0.000000628 29 6 -0.000000042 0.000000983 -0.000000139 30 6 -0.000000044 0.000000593 -0.000000218 31 6 -0.000000135 0.000001013 -0.000000154 32 1 0.000000135 -0.000000643 -0.000000915 33 1 0.000000034 -0.000000642 0.000000648 34 1 0.000000069 -0.000001104 0.000000400 35 1 -0.000000027 0.000000886 -0.000001054 36 1 0.000000024 0.000000635 -0.000001259 37 1 0.000000130 0.000000288 -0.000001800 38 1 -0.000000121 0.000000707 0.000000760 39 1 -0.000000206 0.000001214 0.000000275 40 1 0.000000148 -0.000000801 -0.000000281 41 1 -0.000000206 0.000001413 0.000000241 42 1 0.000000052 -0.000001388 0.000001477 43 1 0.000000276 -0.000001536 -0.000000888 44 1 -0.000000311 0.000000485 0.000002631 45 1 0.000000206 -0.000001016 -0.000000830 46 1 -0.000000121 0.000000883 -0.000000223 47 1 0.000000085 -0.000000377 -0.000000602 48 1 -0.000000206 0.000001528 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002631 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000046 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= -1.09D-11 DEPred=-2.94D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.56539451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.01370 D103 0.00482 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.582112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730744 2.573140 2 9 0 -3.567915 -1.090229 1.752934 3 9 0 -7.014347 -1.105434 -1.411753 4 8 0 -0.869917 0.259112 -1.274028 5 7 0 -2.106306 2.040719 0.703471 6 7 0 1.543501 -1.027872 0.242237 7 7 0 -1.797456 2.734071 -0.414100 8 7 0 -3.462430 3.760860 0.708576 9 7 0 8.630853 0.988211 -1.660695 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574979 0.260696 12 6 0 -1.417050 0.802586 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529810 -0.933106 15 6 0 0.472515 -1.397056 0.874962 16 6 0 -3.968320 -0.881654 0.476792 17 6 0 -3.517374 -0.273639 -1.770356 18 6 0 2.644712 -0.978638 1.067320 19 6 0 -5.305811 -1.104436 0.193780 20 6 0 -4.851175 -0.484640 -2.105995 21 6 0 -3.101088 2.664950 1.355253 22 6 0 2.396621 -1.327550 2.372473 23 6 0 -5.725534 -0.896836 -1.112143 24 6 0 3.938126 -0.566814 0.502326 25 6 0 -2.640836 3.753588 -0.366405 26 6 0 5.121921 -0.609036 1.254137 27 6 0 3.997742 -0.117046 -0.824950 28 6 0 6.328525 -0.209984 0.703437 29 6 0 5.199907 0.283693 -1.386332 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652839 -1.196236 32 1 0 -1.537151 -2.017061 1.025096 33 1 0 -0.355839 1.022713 1.147670 34 1 0 -1.831620 0.413295 1.935264 35 1 0 -0.144044 -2.117023 -1.697058 36 1 0 -1.793262 -2.690978 -1.369750 37 1 0 -0.407321 -3.496456 -0.612074 38 1 0 -1.048423 1.217786 -1.335578 39 1 0 -2.809546 0.040308 -2.529203 40 1 0 -5.992639 -1.428038 0.966602 41 1 0 -5.212718 -0.335090 -3.117051 42 1 0 -3.517944 2.295168 2.281799 43 1 0 3.079460 -1.364549 3.209124 44 1 0 -2.653851 4.514878 -1.134227 45 1 0 5.107775 -0.963902 2.279537 46 1 0 3.082820 -0.086413 -1.406048 47 1 0 7.238787 -0.247515 1.292382 48 1 0 5.236058 0.631776 -2.413264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622016 4.273454 6.295631 0.000000 5 N 5.083350 3.611165 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127295 4.790625 7 N 5.942571 4.738758 6.553858 2.779429 1.350959 8 N 7.164031 4.963353 6.386919 4.786866 2.190429 9 N 9.355743 12.836772 15.786627 9.536547 11.044620 10 C 3.867718 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103481 6.365690 2.391586 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113987 6.389279 2.810449 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300934 16 C 5.226467 1.353649 3.590956 3.737220 3.472570 17 C 6.256464 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251340 9.972928 4.400744 5.641018 19 C 6.530437 2.334833 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669566 21 C 5.965357 3.804924 6.098009 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146333 5.865762 23 C 7.491587 3.591850 1.339521 4.993941 5.002449 24 C 3.981113 7.627492 11.131508 5.191807 6.585959 25 C 7.083213 5.367833 6.620457 4.021355 2.089085 26 C 4.708441 8.717430 12.435529 6.561053 7.718271 27 C 4.974109 8.051816 11.071917 4.902782 6.652174 28 C 6.082935 9.990786 13.539132 7.479839 8.729952 29 C 6.292519 9.413679 12.293019 6.070912 7.799690 30 C 6.769715 10.309803 13.480322 7.274466 8.771646 31 C 8.195134 11.699471 14.739940 8.498160 10.005600 32 H 2.771164 2.347928 6.063742 3.303352 4.110104 33 H 3.289654 3.892082 7.444151 2.590750 2.073110 34 H 3.410943 2.304029 6.353717 3.353833 2.059436 35 H 4.378512 4.967862 6.950236 2.520291 5.186505 36 H 4.785719 3.932296 5.456688 3.092695 5.175442 37 H 3.819358 4.623045 7.071722 3.841415 5.939488 38 H 5.213689 4.605831 6.402766 0.977092 2.440094 39 H 6.464827 4.493321 4.499085 2.320668 3.866054 40 H 6.931584 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467234 42 H 5.869576 3.426821 6.118108 4.878675 2.132741 43 H 2.448619 6.810531 11.104260 6.191325 6.690764 44 H 8.018336 6.370905 7.118908 4.616656 3.130239 45 H 4.440945 8.692575 12.672470 7.060905 7.972120 46 H 4.900066 7.430955 10.148459 3.970006 5.991811 47 H 6.784565 10.849289 14.532728 8.520223 9.639170 48 H 7.115453 9.891029 12.413434 6.222513 8.099967 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943254 2.255402 0.000000 9 N 7.610275 10.646673 12.631251 0.000000 10 C 3.225519 2.977054 4.497122 10.368719 0.000000 11 C 2.494565 4.454915 5.940357 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397246 1.547147 13 C 4.669055 3.428181 4.405818 11.816216 1.535060 14 C 3.024785 5.381841 7.023775 10.095919 2.552081 15 C 1.297555 4.886784 6.489652 8.870035 2.556955 16 C 5.518747 4.310430 4.675745 12.915277 2.578404 17 C 5.498351 3.720734 4.735537 12.214078 2.547520 18 C 1.376899 5.975924 7.738780 6.866181 4.436944 19 C 6.849912 5.235667 5.228209 14.214389 3.868260 20 C 6.833826 4.748453 5.279650 13.569549 3.843523 21 C 6.037213 2.198828 1.322792 12.228893 3.601931 22 C 2.314201 6.469316 7.936558 7.777843 4.815228 23 C 7.395296 5.394492 5.489152 14.490002 4.333707 24 C 2.452437 6.680762 8.575519 5.396151 5.542292 25 C 6.382905 1.324001 1.353016 11.677905 4.126075 26 C 3.742252 7.863660 9.648041 4.833223 6.833452 27 C 2.826975 6.471629 8.546579 4.835884 5.595183 28 C 4.876280 8.714811 10.565530 3.510769 7.929400 29 C 4.212094 7.477478 9.566368 3.513262 6.886446 30 C 5.070274 8.547300 10.533278 2.592311 7.958393 31 C 6.465507 9.675144 11.665371 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144468 33 H 2.938061 2.728760 4.164272 9.415345 2.158745 34 H 4.041626 3.302526 3.920523 11.078121 2.193748 35 H 2.791939 5.283263 7.165771 9.308201 2.826724 36 H 4.061824 5.508579 6.980815 11.058175 2.766535 37 H 3.260286 6.386794 7.984137 10.143985 3.501833 38 H 3.774990 1.925952 4.058722 9.687455 1.934130 39 H 5.269811 3.571323 4.975137 11.512409 2.705360 40 H 7.581441 6.068694 5.778685 15.052822 4.731482 41 H 7.577022 5.328199 5.871605 13.982723 4.713250 42 H 6.389103 3.228093 2.150899 12.839184 4.010022 43 H 3.357817 7.328762 8.678645 7.750392 5.835051 44 H 7.087630 2.103157 2.149015 11.834656 4.960986 45 H 4.105938 8.283290 9.911594 5.634558 7.129695 46 H 2.443910 5.723302 7.881208 5.656883 4.807873 47 H 5.843632 9.667245 11.442200 3.490777 8.910948 48 H 4.841600 7.608326 9.757087 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836063 4.488340 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435596 5.908065 4.278245 2.220476 19 C 4.441057 4.406571 2.451568 4.854416 5.825692 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431502 22 C 3.914640 4.577176 6.193039 4.755843 2.439171 23 C 5.071928 5.092635 2.798781 5.188199 6.527988 24 C 4.938430 5.550336 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235516 6.570782 6.145167 26 C 6.169788 6.694229 8.339662 6.602519 4.730932 27 C 5.215050 5.789281 7.050691 5.375178 4.117688 28 C 7.360033 7.817315 9.441145 7.677029 5.977576 29 C 6.577042 7.055042 8.319614 6.646161 5.503326 30 C 7.541239 7.980814 9.438548 7.701966 6.306682 31 C 8.915675 9.301365 10.737034 9.008113 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141394 2.572124 34 H 2.764701 1.090007 2.830960 4.236135 3.116191 35 H 2.164129 4.177055 3.549551 1.090838 2.741129 36 H 2.172377 4.241195 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741527 3.777045 3.746617 39 H 3.751847 3.874704 2.129061 3.629618 4.942295 40 H 5.153074 5.090500 3.427544 5.633992 6.465877 41 H 5.624069 5.718021 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615645 43 H 4.949361 5.456336 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035295 7.286220 6.982977 45 H 6.358109 6.878759 8.610594 6.908366 4.862724 46 H 4.558424 5.182094 6.200681 4.615562 3.706007 47 H 8.301080 8.724025 10.427186 8.651738 6.875908 48 H 7.039289 7.481985 8.566460 6.976544 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755287 4.310224 6.809762 4.518638 4.996295 22 C 6.656193 7.297199 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168528 25 C 4.894759 4.354073 7.237855 5.569227 5.086684 26 C 9.127489 9.159556 2.511587 10.493206 10.524667 27 C 8.107854 7.575967 2.480669 9.411102 8.948717 28 C 10.321217 10.152115 3.780704 11.679794 11.530570 29 C 9.427918 8.743516 3.760706 10.714185 10.106062 30 C 10.462556 9.972275 4.273898 11.786860 11.347208 31 C 11.807376 11.189347 5.703207 13.117344 12.554714 32 H 2.738679 3.843873 4.309070 3.965699 4.809865 33 H 4.138442 4.493407 3.607654 5.471461 5.750348 34 H 2.893012 4.128591 4.767425 4.172083 5.124040 35 H 4.569119 3.844840 4.088382 5.589673 4.998899 36 H 3.378498 2.996094 5.344813 4.159297 3.841981 37 H 4.550113 4.626078 4.298218 5.510568 5.572313 38 H 4.027174 2.917036 4.923153 5.084979 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681451 4.797783 7.083156 4.371909 5.362609 43 H 7.574300 8.336878 2.219292 8.914747 9.587476 44 H 5.783232 4.907160 7.943569 6.353989 5.546869 45 H 9.253764 9.553601 2.745244 10.621342 10.892349 46 H 7.341394 6.612892 2.665625 8.600288 7.974760 47 H 11.254623 11.183740 4.657329 12.621734 12.560747 48 H 9.765422 8.823586 4.628496 10.997368 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065775 8.848586 0.000000 24 C 7.792453 2.540160 9.803150 0.000000 25 C 2.088318 7.661292 5.630091 7.918542 0.000000 26 C 8.851389 3.032193 11.106277 1.402987 9.050914 27 C 7.930080 3.775239 9.758722 1.402678 7.698232 28 C 9.879662 4.415259 12.209359 2.425239 9.864274 29 C 9.060529 4.958138 10.992456 2.425382 8.634678 30 C 9.979900 5.222074 12.164124 2.803842 9.679815 31 C 11.201511 6.627848 13.434239 4.233171 10.750004 32 H 4.947335 4.214904 4.833761 5.688160 6.037779 33 H 3.205686 3.820984 6.133926 4.623981 3.869278 34 H 2.649134 4.593442 5.115242 6.025271 4.136432 35 H 6.397498 4.862030 5.743172 4.889228 6.516800 36 H 6.149961 5.780856 4.329905 6.392617 6.577045 37 H 7.006403 4.633980 5.940664 5.357948 7.590262 38 H 3.680800 5.665396 5.137794 5.606100 3.147279 39 H 4.697100 7.280223 3.374801 7.422254 4.300536 40 H 5.026397 8.506836 2.162106 9.978845 6.313536 41 H 5.784525 9.435142 2.144341 9.843350 5.558589 42 H 1.081201 6.936454 5.155694 8.182325 3.147903 43 H 7.607422 1.080565 9.819370 2.949652 8.467675 44 H 3.133651 8.481638 6.222730 8.482692 1.081334 45 H 9.022654 2.737011 11.352030 2.164309 9.449692 46 H 7.309959 4.035904 8.850440 2.145746 6.970416 47 H 10.742412 5.077366 13.201401 3.408886 10.787370 48 H 9.372487 5.899546 11.143881 3.409092 8.716697 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425825 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516409 8.392070 33 H 5.716624 4.913649 6.811579 6.150904 7.004311 34 H 7.061219 6.471591 8.276101 7.777670 8.598581 35 H 6.222054 4.681332 7.161936 5.866668 7.015298 36 H 7.683685 6.360633 8.741674 7.599562 8.710866 37 H 6.510949 5.556106 7.609409 6.806615 7.744244 38 H 6.936645 5.244644 7.785594 6.317968 7.521587 39 H 8.811554 7.019146 9.696234 8.094240 9.382621 40 H 11.148402 10.234064 12.384022 11.564575 12.581119 41 H 11.224397 9.493884 12.157799 10.573601 11.867261 42 H 9.172663 8.482700 10.282022 9.669650 10.513951 43 H 2.926503 4.321257 4.262384 5.322707 5.304156 44 H 9.613605 8.111354 10.314282 8.924573 10.002777 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263548 0.000000 34 H 9.958583 2.611847 1.780344 0.000000 35 H 8.257366 3.059553 4.242084 4.737530 0.000000 36 H 9.989865 2.501009 4.711167 4.534435 1.776647 37 H 9.054055 2.479002 4.849973 4.878904 1.774639 38 H 8.686694 4.034337 2.585391 3.458180 3.474122 39 H 10.530983 4.299395 4.528266 4.585513 3.528661 40 H 13.938369 4.494634 6.149185 4.652192 6.463424 41 H 13.012010 5.787590 6.604601 6.125177 5.557259 42 H 11.782197 4.908987 3.592255 2.550534 6.832418 43 H 6.639451 5.148674 4.663678 5.376072 5.918430 44 H 10.974778 6.969642 4.762681 5.188528 7.113229 45 H 4.582564 6.843815 5.922739 7.083106 6.687645 46 H 4.600573 5.566148 4.424479 5.963707 3.823705 47 H 2.673619 8.956552 7.701478 9.117140 8.181564 48 H 2.675608 8.044565 6.640963 8.301174 6.083941 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812333 0.000000 39 H 3.136413 4.685592 2.431615 0.000000 40 H 4.968735 6.161683 6.061822 4.950633 0.000000 41 H 4.505103 6.273834 4.788155 2.502343 4.298725 42 H 6.416385 7.182853 4.510510 5.360220 4.660055 43 H 6.816812 5.595018 6.660494 8.341607 9.345368 44 H 7.260885 8.336727 3.672704 4.689561 7.132968 45 H 7.995273 6.722465 7.465091 9.317531 11.187421 46 H 5.528224 4.943671 4.332790 5.999794 9.475937 47 H 9.728071 8.523235 8.816525 10.754364 13.287979 48 H 7.844804 7.220410 6.403086 8.068149 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480482 7.601263 0.000000 44 H 5.831087 4.164493 9.289952 0.000000 45 H 11.663239 9.220877 2.266873 10.095229 0.000000 46 H 8.473803 7.927309 4.788889 7.359019 4.295808 47 H 13.209494 11.097362 4.713986 11.244247 2.455381 48 H 10.516989 10.071894 6.344090 8.886230 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706097643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000077 -0.000000952 -0.000000926 2 9 0.000000101 -0.000001127 -0.000000289 3 9 -0.000000025 0.000000408 -0.000000027 4 8 -0.000000009 0.000000550 0.000000188 5 7 0.000000115 -0.000000758 0.000001463 6 7 0.000000095 0.000000265 -0.000000596 7 7 -0.000000113 0.000000346 0.000001780 8 7 0.000000108 -0.000000327 0.000002333 9 7 -0.000000155 0.000001305 -0.000000053 10 6 0.000000008 -0.000000041 0.000000159 11 6 0.000000089 -0.000000236 -0.000000705 12 6 0.000000078 -0.000000661 0.000000669 13 6 0.000000027 0.000000144 -0.000000218 14 6 0.000000080 0.000000395 -0.000001324 15 6 0.000000207 -0.000000833 -0.000000644 16 6 -0.000000099 -0.000000471 0.000000035 17 6 -0.000000095 0.000000773 0.000000170 18 6 -0.000000015 -0.000000418 -0.000000751 19 6 0.000000172 -0.000000370 -0.000000053 20 6 -0.000000211 0.000000882 0.000000163 21 6 -0.000000117 -0.000001008 0.000001493 22 6 0.000000349 -0.000001448 -0.000000863 23 6 -0.000000026 0.000000366 -0.000000159 24 6 0.000000073 -0.000000038 -0.000000488 25 6 -0.000000615 0.000000119 0.000002056 26 6 0.000000107 -0.000000460 -0.000000585 27 6 -0.000000092 0.000000635 -0.000000390 28 6 0.000000018 -0.000000156 -0.000000264 29 6 -0.000000252 0.000000942 -0.000000230 30 6 -0.000000076 0.000000673 -0.000000371 31 6 -0.000000007 0.000000975 -0.000000165 32 1 0.000000216 -0.000000558 -0.000000933 33 1 0.000000037 -0.000000658 0.000000628 34 1 0.000000137 -0.000001142 0.000000372 35 1 -0.000000024 0.000000890 -0.000001089 36 1 0.000000044 0.000000652 -0.000001253 37 1 0.000000090 0.000000319 -0.000001777 38 1 -0.000000234 0.000000631 0.000000828 39 1 -0.000000161 0.000001208 0.000000262 40 1 0.000000113 -0.000000812 -0.000000292 41 1 -0.000000213 0.000001413 0.000000227 42 1 0.000000078 -0.000001368 0.000001512 43 1 0.000000307 -0.000001617 -0.000000900 44 1 -0.000000274 0.000000480 0.000002653 45 1 0.000000208 -0.000000965 -0.000000839 46 1 -0.000000052 0.000000874 -0.000000208 47 1 0.000000141 -0.000000343 -0.000000563 48 1 -0.000000209 0.000001522 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002653 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000068 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -3.64D-12 DEPred=-2.58D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.23325454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 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0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.963745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730743 2.573135 2 9 0 -3.567919 -1.090232 1.752930 3 9 0 -7.014347 -1.105423 -1.411760 4 8 0 -0.869917 0.259119 -1.274025 5 7 0 -2.106307 2.040715 0.703485 6 7 0 1.543501 -1.027867 0.242233 7 7 0 -1.797461 2.734075 -0.414082 8 7 0 -3.462435 3.760853 0.708603 9 7 0 8.630858 0.988195 -1.660700 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890258 -1.574980 0.260689 12 6 0 -1.417049 0.802581 1.005377 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804277 -2.529805 -0.933118 15 6 0 0.472516 -1.397058 0.874956 16 6 0 -3.968321 -0.881652 0.476789 17 6 0 -3.517373 -0.273630 -1.770358 18 6 0 2.644711 -0.978637 1.067316 19 6 0 -5.305813 -1.104431 0.193775 20 6 0 -4.851174 -0.484629 -2.105999 21 6 0 -3.101090 2.664939 1.355272 22 6 0 2.396621 -1.327557 2.372468 23 6 0 -5.725534 -0.896826 -1.112148 24 6 0 3.938127 -0.566812 0.502323 25 6 0 -2.640846 3.753587 -0.366382 26 6 0 5.121911 -0.608980 1.254154 27 6 0 3.997753 -0.117100 -0.824971 28 6 0 6.328517 -0.209932 0.703453 29 6 0 5.199919 0.283633 -1.386354 30 6 0 6.375434 0.240840 -0.624071 31 6 0 7.618766 0.652827 -1.196240 32 1 0 -1.537150 -2.017065 1.025087 33 1 0 -0.355838 1.022707 1.147675 34 1 0 -1.831616 0.413284 1.935269 35 1 0 -0.144039 -2.117015 -1.697067 36 1 0 -1.793259 -2.690969 -1.369765 37 1 0 -0.407321 -3.496453 -0.612090 38 1 0 -1.048427 1.217793 -1.335571 39 1 0 -2.809544 0.040317 -2.529203 40 1 0 -5.992642 -1.428036 0.966594 41 1 0 -5.212716 -0.335075 -3.117055 42 1 0 -3.517944 2.295151 2.281816 43 1 0 3.079460 -1.364566 3.209117 44 1 0 -2.653864 4.514882 -1.134199 45 1 0 5.107757 -0.963795 2.279571 46 1 0 3.082840 -0.086507 -1.406083 47 1 0 7.238770 -0.247420 1.292414 48 1 0 5.236079 0.631671 -2.413301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083338 3.611160 6.201718 2.934841 0.000000 6 N 2.562674 5.330357 8.716563 3.127293 4.790621 7 N 5.942562 4.738754 6.553854 2.779432 1.350959 8 N 7.164019 4.963343 6.386913 4.786868 2.190430 9 N 9.355744 12.836779 15.786629 9.536550 11.044631 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103487 6.365692 2.391585 3.840324 12 C 3.680100 2.961050 6.388488 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917428 14 C 3.915050 4.113993 6.389283 2.810449 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300931 16 C 5.226466 1.353649 3.590956 3.737221 3.472567 17 C 6.256460 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251343 9.972928 4.400742 5.641013 19 C 6.530437 2.334832 2.344533 4.867327 4.515372 20 C 7.399078 4.111548 2.355137 4.134700 4.669567 21 C 5.965343 3.804914 6.098005 4.204676 1.343158 22 C 1.713465 6.001324 10.145740 5.146331 5.865758 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627496 11.131509 5.191807 6.585958 25 C 7.083203 5.367824 6.620446 4.021357 2.089086 26 C 4.708440 8.717426 12.435526 6.561043 7.718242 27 C 4.974110 8.051829 11.071922 4.902796 6.652210 28 C 6.082935 9.990784 13.539130 7.479832 8.729929 29 C 6.292521 9.413692 12.293023 6.070925 7.799725 30 C 6.769716 10.309809 13.480323 7.274468 8.771652 31 C 8.195134 11.699477 14.739941 8.498164 10.005610 32 H 2.771163 2.347935 6.063745 3.303351 4.110103 33 H 3.289643 3.892084 7.444152 2.590748 2.073110 34 H 3.410929 2.304030 6.353721 3.353833 2.059436 35 H 4.378513 4.967868 6.950241 2.520293 5.186508 36 H 4.785722 3.932302 5.456691 3.092692 5.175442 37 H 3.819365 4.623050 7.071724 3.841416 5.939488 38 H 5.213684 4.605829 6.402760 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320667 3.866058 40 H 6.931585 2.571326 2.608550 5.840306 5.215847 41 H 8.354727 5.195418 2.597564 4.754968 5.467237 42 H 5.869561 3.426812 6.118108 4.878676 2.132741 43 H 2.448619 6.810535 11.104261 6.191325 6.690763 44 H 8.018327 6.370896 7.118896 4.616658 3.130240 45 H 4.440945 8.692565 12.672465 7.060888 7.972066 46 H 4.900067 7.430977 10.148468 3.970036 5.991878 47 H 6.784564 10.849283 14.532724 8.520211 9.639132 48 H 7.115455 9.891047 12.413441 6.222535 8.100025 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646689 12.631269 0.000000 10 C 3.225518 2.977056 4.497122 10.368722 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563396 2.426983 3.608746 10.397252 1.547147 13 C 4.669055 3.428180 4.405816 11.816220 1.535060 14 C 3.024786 5.381843 7.023776 10.095913 2.552082 15 C 1.297555 4.886785 6.489650 8.870035 2.556954 16 C 5.518748 4.310426 4.675737 12.915282 2.578405 17 C 5.498349 3.720735 4.735537 12.214079 2.547520 18 C 1.376898 5.975923 7.738777 6.866181 4.436942 19 C 6.849913 5.235661 5.228200 14.214392 3.868260 20 C 6.833826 4.748452 5.279649 13.569550 3.843523 21 C 6.037210 2.198828 1.322792 12.228907 3.601930 22 C 2.314201 6.469315 7.936555 7.777844 4.815226 23 C 7.395296 5.394488 5.489146 14.490004 4.333707 24 C 2.452437 6.680764 8.575520 5.396151 5.542292 25 C 6.382905 1.324002 1.353016 11.677926 4.126074 26 C 3.742254 7.863633 9.648008 4.833224 6.833443 27 C 2.826973 6.471672 8.546624 4.835884 5.595196 28 C 4.876281 8.714790 10.565505 3.510769 7.929393 29 C 4.212092 7.477520 9.566415 3.513262 6.886458 30 C 5.070274 8.547311 10.533289 2.592311 7.958396 31 C 6.465507 9.675158 11.665387 1.162981 9.275067 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938055 2.728762 4.164273 9.415352 2.158745 34 H 4.041621 3.302527 3.920523 11.078126 2.193748 35 H 2.791939 5.283268 7.165775 9.308194 2.826726 36 H 4.061824 5.508579 6.980814 11.058169 2.766534 37 H 3.260290 6.386796 7.984137 10.143980 3.501833 38 H 3.774990 1.925955 4.058723 9.687466 1.934129 39 H 5.269808 3.571327 4.975142 11.512409 2.705359 40 H 7.581444 6.068688 5.778673 15.052827 4.731482 41 H 7.577021 5.328199 5.871606 13.982723 4.713250 42 H 6.389098 3.228093 2.150899 12.839196 4.010021 43 H 3.357817 7.328764 8.678646 7.750395 5.835051 44 H 7.087631 2.103157 2.149015 11.834681 4.960986 45 H 4.105943 8.283238 9.911530 5.634558 7.129679 46 H 2.443904 5.723380 7.881288 5.656882 4.807898 47 H 5.843635 9.667208 11.442154 3.490778 8.910936 48 H 4.841597 7.608394 9.757162 3.495431 7.210179 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162574 3.102425 1.395454 3.836069 4.488342 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435591 5.908065 4.278245 2.220476 19 C 4.441060 4.406572 2.451568 4.854421 5.825695 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905384 2.535113 3.622748 6.123515 5.431499 22 C 3.914640 4.577172 6.193038 4.755843 2.439171 23 C 5.071930 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550334 7.042414 5.329561 3.583102 25 C 5.643704 3.476757 4.235512 6.570783 6.145168 26 C 6.169790 6.694206 8.339655 6.602532 4.730934 27 C 5.215048 5.789307 7.050701 5.375159 4.117687 28 C 7.360035 7.817297 9.441140 7.677039 5.977577 29 C 6.577040 7.055066 8.319623 6.646144 5.503325 30 C 7.541239 7.980818 9.438550 7.701963 6.306682 31 C 8.915674 9.301370 10.737037 9.008109 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572121 34 H 2.764699 1.090007 2.830963 4.236134 3.116187 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093032 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751844 3.874705 2.129061 3.629616 4.942293 40 H 5.153078 5.090501 3.427545 5.633998 6.465881 41 H 5.624069 5.718023 3.427586 5.387091 7.027504 42 H 5.095841 2.875903 3.927145 6.401561 5.615641 43 H 4.949360 5.456335 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035291 7.286221 6.982978 45 H 6.358114 6.878717 8.610583 6.908393 4.862727 46 H 4.558419 5.182144 6.200699 4.615525 3.706005 47 H 8.301083 8.723996 10.427178 8.651756 6.875910 48 H 7.039285 7.482024 8.566475 6.976516 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755280 4.310225 6.809757 4.518631 4.996295 22 C 6.656194 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264699 9.168528 25 C 4.894750 4.354070 7.237855 5.569216 5.086678 26 C 9.127485 9.159550 2.511588 10.493202 10.524662 27 C 8.107864 7.575974 2.480669 9.411111 8.948722 28 C 10.321214 10.152110 3.780704 11.679791 11.530567 29 C 9.427928 8.743522 3.760706 10.714193 10.106067 30 C 10.462560 9.972276 4.273898 11.786864 11.347209 31 C 11.807381 11.189348 5.703207 13.117348 12.554715 32 H 2.738684 3.843873 4.309069 3.965703 4.809866 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893015 4.128594 4.767419 4.172086 5.124043 35 H 4.569125 3.844843 4.088380 5.589679 4.998903 36 H 3.378504 2.996093 5.344813 4.159302 3.841982 37 H 4.550117 4.626077 4.298222 5.510572 5.572313 38 H 4.027170 2.917031 4.923154 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842262 2.166000 8.925373 3.400319 1.084118 42 H 3.681446 4.797786 7.083150 4.371905 5.362611 43 H 7.574302 8.336877 2.219293 8.914750 9.587477 44 H 5.783223 4.907157 7.943571 6.353978 5.546862 45 H 9.253754 9.553591 2.745246 10.621335 10.892342 46 H 7.341413 6.612905 2.665625 8.600303 7.974770 47 H 11.254617 11.183732 4.657330 12.621729 12.560741 48 H 9.765437 8.823597 4.628496 10.997381 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065771 8.848587 0.000000 24 C 7.792452 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630082 7.918546 0.000000 26 C 8.851357 3.032191 11.106274 1.402987 9.050885 27 C 7.930119 3.775241 9.758728 1.402679 7.698281 28 C 9.879638 4.415258 12.209357 2.425239 9.864254 29 C 9.060568 4.958140 10.992462 2.425382 8.634728 30 C 9.979908 5.222075 12.164125 2.803843 9.679830 31 C 11.201523 6.627850 13.434241 4.233172 10.750024 32 H 4.947331 4.214903 4.833764 5.688160 6.037778 33 H 3.205687 3.820980 6.133927 4.623979 3.869281 34 H 2.649134 4.593436 5.115246 6.025267 4.136433 35 H 6.397500 4.862028 5.743177 4.889225 6.516804 36 H 6.149959 5.780856 4.329909 6.392616 6.577043 37 H 7.006401 4.633981 5.940666 5.357950 7.590263 38 H 3.680800 5.665397 5.137788 5.606103 3.147281 39 H 4.697103 7.280220 3.374801 7.422251 4.300538 40 H 5.026388 8.506839 2.162106 9.978848 6.313523 41 H 5.784526 9.435141 2.144341 9.843349 5.558585 42 H 1.081200 6.936448 5.155693 8.182323 3.147902 43 H 7.607421 1.080565 9.819371 2.949653 8.467679 44 H 3.133651 8.481639 6.222719 8.482697 1.081334 45 H 9.022594 2.737007 11.352024 2.164310 9.449635 46 H 7.310029 4.035907 8.850450 2.145746 6.970501 47 H 10.742369 5.077363 13.201395 3.408886 10.787329 48 H 9.372551 5.899549 11.143890 3.409092 8.716776 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076997 7.516406 8.392070 33 H 5.716596 4.913680 6.811558 6.150932 7.004314 34 H 7.061195 6.471613 8.276082 7.777691 8.598583 35 H 6.222066 4.681309 7.161944 5.866647 7.015293 36 H 7.683697 6.360615 8.741683 7.599544 8.710861 37 H 6.510974 5.556080 7.609428 6.806591 7.744241 38 H 6.936631 5.244673 7.785585 6.317996 7.521595 39 H 8.811547 7.019151 9.696228 8.094245 9.382620 40 H 11.148400 10.234073 12.384021 11.564584 12.581123 41 H 11.224393 9.493887 12.157795 10.573604 11.867260 42 H 9.172631 8.482734 10.281997 9.669685 10.513957 43 H 2.926499 4.321262 4.262382 5.322712 5.304159 44 H 9.613577 8.111405 10.314262 8.924627 10.002794 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320159 3.263547 0.000000 34 H 9.958586 2.611845 1.780343 0.000000 35 H 8.257360 3.059554 4.242084 4.737530 0.000000 36 H 9.989859 2.501011 4.711165 4.534435 1.776647 37 H 9.054050 2.479001 4.849973 4.878902 1.774639 38 H 8.686704 4.034335 2.585392 3.458181 3.474124 39 H 10.530983 4.299393 4.528266 4.585515 3.528661 40 H 13.938373 4.494640 6.149186 4.652196 6.463431 41 H 13.012009 5.787591 6.604601 6.125181 5.557262 42 H 11.782207 4.908983 3.592256 2.550534 6.832419 43 H 6.639453 5.148673 4.663678 5.376068 5.918427 44 H 10.974800 6.969641 4.762684 5.188529 7.113234 45 H 4.582564 6.843821 5.922689 7.083063 6.687670 46 H 4.600573 5.566143 4.424538 5.963749 3.823661 47 H 2.673619 8.956555 7.701444 9.117110 8.181580 48 H 2.675608 8.044560 6.641008 8.301209 6.083908 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136408 4.685589 2.431612 0.000000 40 H 4.968742 6.161688 6.061817 4.950633 0.000000 41 H 4.505102 6.273833 4.788149 2.502344 4.298725 42 H 6.416384 7.182850 4.510510 5.360225 4.660049 43 H 6.816810 5.595017 6.660498 8.341605 9.345372 44 H 7.260883 8.336728 3.672707 4.689563 7.132955 45 H 7.995298 6.722510 7.465064 9.317521 11.187416 46 H 5.528189 4.943620 4.332844 5.999806 9.475952 47 H 9.728087 8.523266 8.816507 10.754355 13.287975 48 H 7.844775 7.220370 6.403129 8.068159 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480481 7.601260 0.000000 44 H 5.831082 4.164493 9.289958 0.000000 45 H 11.663233 9.220815 2.266861 10.095171 0.000000 46 H 8.473810 7.927373 4.788895 7.359108 4.295808 47 H 13.209489 11.097318 4.713982 11.244206 2.455380 48 H 10.516995 10.071952 6.344096 8.886317 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706579490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2317 1078. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2317 1078. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001905 -0.000000946 2 9 0.000000232 -0.000001093 -0.000000297 3 9 -0.000000090 0.000000425 -0.000000066 4 8 -0.000000196 0.000000749 0.000000284 5 7 -0.000000032 -0.000000066 0.000000874 6 7 0.000000267 -0.000000407 -0.000000700 7 7 -0.000000482 -0.000000195 0.000001594 8 7 -0.000000663 -0.000000631 0.000002185 9 7 -0.000000178 0.000001263 -0.000000019 10 6 -0.000000045 0.000000085 -0.000000055 11 6 0.000000035 -0.000000171 -0.000000828 12 6 -0.000000081 -0.000000434 0.000000552 13 6 -0.000000056 0.000000040 0.000000217 14 6 0.000000007 0.000000510 -0.000001156 15 6 -0.000000089 0.000000032 -0.000000651 16 6 0.000000222 -0.000000442 -0.000000284 17 6 -0.000000098 0.000000779 0.000000158 18 6 0.000000285 -0.000000598 -0.000000485 19 6 -0.000000010 -0.000000347 -0.000000253 20 6 -0.000000076 0.000000893 0.000000093 21 6 0.000000210 -0.000000987 0.000001997 22 6 0.000000101 -0.000000710 -0.000000870 23 6 -0.000000051 0.000000272 0.000000109 24 6 -0.000000002 -0.000000175 -0.000000573 25 6 0.000000615 -0.000000054 0.000002411 26 6 0.000000007 -0.000000430 -0.000000699 27 6 -0.000000060 0.000000564 -0.000000120 28 6 0.000000091 -0.000000108 -0.000000561 29 6 -0.000000171 0.000001023 -0.000000187 30 6 -0.000000126 0.000000547 -0.000000140 31 6 0.000000034 0.000001073 -0.000000227 32 1 0.000000113 -0.000000704 -0.000000901 33 1 -0.000000016 -0.000000630 0.000000606 34 1 0.000000097 -0.000001126 0.000000433 35 1 -0.000000010 0.000000910 -0.000001064 36 1 0.000000006 0.000000641 -0.000001258 37 1 0.000000143 0.000000275 -0.000001785 38 1 -0.000000062 0.000000645 0.000000734 39 1 -0.000000210 0.000001200 0.000000275 40 1 0.000000146 -0.000000798 -0.000000283 41 1 -0.000000207 0.000001413 0.000000240 42 1 -0.000000029 -0.000001403 0.000001618 43 1 0.000000213 -0.000001522 -0.000000946 44 1 -0.000000351 0.000000499 0.000002638 45 1 0.000000223 -0.000001007 -0.000000847 46 1 -0.000000115 0.000000919 -0.000000223 47 1 0.000000111 -0.000000376 -0.000000626 48 1 -0.000000177 0.000001558 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000096 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 5.91D-12 DEPred=-1.96D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.53730417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 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 0.000327 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.620397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730749 2.573143 2 9 0 -3.567914 -1.090224 1.752937 3 9 0 -7.014348 -1.105440 -1.411748 4 8 0 -0.869917 0.259106 -1.274030 5 7 0 -2.106304 2.040722 0.703461 6 7 0 1.543501 -1.027873 0.242240 7 7 0 -1.797451 2.734068 -0.414113 8 7 0 -3.462424 3.760865 0.708558 9 7 0 8.630848 0.988226 -1.660690 10 6 0 -1.555183 -0.221019 -0.146505 11 6 0 -0.890260 -1.574980 0.260701 12 6 0 -1.417050 0.802589 1.005367 13 6 0 -3.035683 -0.462146 -0.472674 14 6 0 -0.804281 -2.529814 -0.933098 15 6 0 0.472515 -1.397056 0.874966 16 6 0 -3.968319 -0.881653 0.476795 17 6 0 -3.517375 -0.273645 -1.770355 18 6 0 2.644712 -0.978641 1.067322 19 6 0 -5.305811 -1.104436 0.193785 20 6 0 -4.851176 -0.484648 -2.105993 21 6 0 -3.101084 2.664957 1.355240 22 6 0 2.396622 -1.327552 2.372476 23 6 0 -5.725535 -0.896840 -1.112139 24 6 0 3.938125 -0.566815 0.502327 25 6 0 -2.640828 3.753588 -0.366421 26 6 0 5.121926 -0.609071 1.254127 27 6 0 3.997734 -0.117011 -0.824937 28 6 0 6.328530 -0.210014 0.703427 29 6 0 5.199897 0.283732 -1.386318 30 6 0 6.375428 0.240854 -0.624064 31 6 0 7.618758 0.652851 -1.196232 32 1 0 -1.537153 -2.017058 1.025102 33 1 0 -0.355839 1.022715 1.147666 34 1 0 -1.831621 0.413302 1.935261 35 1 0 -0.144045 -2.117030 -1.697052 36 1 0 -1.793264 -2.690983 -1.369742 37 1 0 -0.407324 -3.496460 -0.612063 38 1 0 -1.048420 1.217780 -1.335583 39 1 0 -2.809548 0.040298 -2.529204 40 1 0 -5.992638 -1.428035 0.966608 41 1 0 -5.212720 -0.335101 -3.117049 42 1 0 -3.517943 2.295179 2.281787 43 1 0 3.079461 -1.364547 3.209126 44 1 0 -2.653841 4.514875 -1.134246 45 1 0 5.107786 -0.963968 2.279515 46 1 0 3.082808 -0.086353 -1.406026 47 1 0 7.238796 -0.247572 1.292363 48 1 0 5.236043 0.631844 -2.413240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622020 4.273454 6.295632 0.000000 5 N 5.083360 3.611167 6.201720 2.934839 0.000000 6 N 2.562674 5.330352 8.716562 3.127295 4.790624 7 N 5.942578 4.738761 6.553861 2.779427 1.350959 8 N 7.164042 4.963358 6.386923 4.786864 2.190429 9 N 9.355743 12.836768 15.786626 9.536544 11.044609 10 C 3.867722 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103480 6.365689 2.391586 3.840325 12 C 3.680121 2.961050 6.388487 2.406321 1.448858 13 C 5.016758 2.372994 4.138292 2.419280 2.917429 14 C 3.915044 4.113985 6.389278 2.810448 5.026270 15 C 1.751724 4.146088 7.833722 3.027074 4.300935 16 C 5.226469 1.353649 3.590956 3.737220 3.472572 17 C 6.256467 3.617036 3.612382 2.745759 3.669766 18 C 2.539317 6.251339 9.972928 4.400745 5.641019 19 C 6.530438 2.334833 2.344533 4.867328 4.515377 20 C 7.399082 4.111548 2.355137 4.134702 4.669567 21 C 5.965368 3.804928 6.098011 4.204675 1.343158 22 C 1.713465 6.001320 10.145740 5.146335 5.865767 23 C 7.491588 3.591850 1.339521 4.993941 5.002450 24 C 3.981113 7.627490 11.131508 5.191807 6.585957 25 C 7.083221 5.367838 6.620463 4.021353 2.089084 26 C 4.708440 8.717433 12.435530 6.561059 7.718286 27 C 4.974108 8.051807 11.071914 4.902772 6.652149 28 C 6.082935 9.990788 13.539134 7.479843 8.729962 29 C 6.292518 9.413671 12.293016 6.070903 7.799664 30 C 6.769715 10.309799 13.480321 7.274463 8.771638 31 C 8.195133 11.699467 14.739939 8.498158 10.005590 32 H 2.771164 2.347926 6.063740 3.303352 4.110105 33 H 3.289663 3.892081 7.444151 2.590751 2.073110 34 H 3.410953 2.304028 6.353716 3.353834 2.059437 35 H 4.378510 4.967860 6.950235 2.520290 5.186504 36 H 4.785717 3.932295 5.456687 3.092693 5.175442 37 H 3.819352 4.623043 7.071721 3.841414 5.939488 38 H 5.213694 4.605832 6.402769 0.977092 2.440092 39 H 6.464830 4.493321 4.499085 2.320669 3.866053 40 H 6.931585 2.571326 2.608550 5.840306 5.215853 41 H 8.354732 5.195418 2.597564 4.754970 5.467235 42 H 5.869589 3.426826 6.118109 4.878675 2.132741 43 H 2.448619 6.810531 11.104260 6.191326 6.690767 44 H 8.018344 6.370910 7.118915 4.616654 3.130239 45 H 4.440945 8.692582 12.672472 7.060915 7.972151 46 H 4.900064 7.430943 10.148454 3.969987 5.991766 47 H 6.784565 10.849294 14.532731 8.520231 9.639190 48 H 7.115453 9.891017 12.413429 6.222498 8.099927 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943252 2.255402 0.000000 9 N 7.610276 10.646659 12.631235 0.000000 10 C 3.225519 2.977054 4.497122 10.368715 0.000000 11 C 2.494566 4.454914 5.940357 10.045560 1.562417 12 C 3.563400 2.426981 3.608746 10.397239 1.547147 13 C 4.669055 3.428182 4.405819 11.816214 1.535060 14 C 3.024785 5.381839 7.023774 10.095923 2.552081 15 C 1.297555 4.886784 6.489652 8.870036 2.556956 16 C 5.518746 4.310432 4.675748 12.915274 2.578404 17 C 5.498351 3.720735 4.735537 12.214077 2.547520 18 C 1.376899 5.975924 7.738781 6.866181 4.436945 19 C 6.849911 5.235669 5.228214 14.214386 3.868260 20 C 6.833826 4.748455 5.279651 13.569548 3.843523 21 C 6.037213 2.198828 1.322792 12.228880 3.601931 22 C 2.314201 6.469318 7.936563 7.777842 4.815230 23 C 7.395295 5.394495 5.489155 14.490001 4.333707 24 C 2.452437 6.680758 8.575516 5.396151 5.542291 25 C 6.382902 1.324001 1.353017 11.677887 4.126074 26 C 3.742251 7.863675 9.648059 4.833224 6.833457 27 C 2.826977 6.471599 8.546548 4.835885 5.595174 28 C 4.876279 8.714820 10.565543 3.510769 7.929403 29 C 4.212095 7.477447 9.566335 3.513263 6.886437 30 C 5.070274 8.547290 10.533266 2.592311 7.958391 31 C 6.465507 9.675131 11.665357 1.162981 9.275061 32 H 3.328932 4.971146 6.098464 10.937708 2.144468 33 H 2.938060 2.728760 4.164271 9.415338 2.158745 34 H 4.041627 3.302526 3.920523 11.078116 2.193748 35 H 2.791940 5.283260 7.165769 9.308206 2.826723 36 H 4.061824 5.508577 6.980814 11.058180 2.766534 37 H 3.260287 6.386792 7.984137 10.143993 3.501833 38 H 3.774989 1.925950 4.058720 9.687447 1.934130 39 H 5.269812 3.571322 4.975135 11.512408 2.705360 40 H 7.581439 6.068697 5.778690 15.052819 4.731481 41 H 7.577023 5.328200 5.871605 13.982723 4.713250 42 H 6.389103 3.228094 2.150899 12.839173 4.010023 43 H 3.357817 7.328763 8.678649 7.750390 5.835052 44 H 7.087626 2.103157 2.149015 11.834636 4.960985 45 H 4.105935 8.283321 9.911632 5.634559 7.129705 46 H 2.443912 5.723250 7.881156 5.656883 4.807857 47 H 5.843631 9.667265 11.442225 3.490778 8.910955 48 H 4.841602 7.608279 9.757035 3.495431 7.210147 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525683 2.530639 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162569 3.102424 1.395453 3.836062 4.488339 17 C 3.566566 3.643389 1.396974 3.626593 4.917214 18 C 3.674546 4.435598 5.908066 4.278244 2.220476 19 C 4.441056 4.406571 2.451568 4.854415 5.825691 20 C 4.741194 4.809445 2.442182 4.683561 6.169302 21 C 4.905387 2.535113 3.622751 6.123516 5.431503 22 C 3.914640 4.577181 6.193040 4.755842 2.439171 23 C 5.071927 5.092635 2.798781 5.188198 6.527987 24 C 4.938430 5.550335 7.042413 5.329562 3.583102 25 C 5.643704 3.476755 4.235518 6.570781 6.145167 26 C 6.169786 6.694242 8.339665 6.602510 4.730931 27 C 5.215052 5.789263 7.050685 5.375190 4.117688 28 C 7.360032 7.817323 9.441148 7.677023 5.977576 29 C 6.577043 7.055024 8.319607 6.646173 5.503326 30 C 7.541239 7.980809 9.438546 7.701969 6.306681 31 C 8.915675 9.301359 10.737032 9.008117 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141394 2.572125 34 H 2.764702 1.090007 2.830959 4.236136 3.116194 35 H 2.164128 4.177055 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093033 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718983 38 H 3.220659 2.405893 2.741529 3.777044 3.746617 39 H 3.751847 3.874704 2.129061 3.629618 4.942296 40 H 5.153073 5.090500 3.427544 5.633991 6.465876 41 H 5.624069 5.718021 3.427586 5.387090 7.027505 42 H 5.095845 2.875904 3.927146 6.401563 5.615648 43 H 4.949362 5.456340 7.194787 5.796492 3.499361 44 H 6.491719 4.459670 5.035297 7.286218 6.982977 45 H 6.358105 6.878783 8.610601 6.908350 4.862722 46 H 4.558427 5.182061 6.200669 4.615585 3.706008 47 H 8.301078 8.724040 10.427192 8.651728 6.875907 48 H 7.039292 7.481957 8.566450 6.976562 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820612 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755290 4.310224 6.809763 4.518641 4.996296 22 C 6.656193 7.297200 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912752 7.799713 1.470285 9.264696 9.168528 25 C 4.894763 4.354075 7.237854 5.569233 5.086688 26 C 9.127492 9.159559 2.511587 10.493208 10.524669 27 C 8.107847 7.575962 2.480668 9.411097 8.948713 28 C 10.321219 10.152118 3.780704 11.679795 11.530572 29 C 9.427911 8.743511 3.760705 10.714180 10.106059 30 C 10.462554 9.972274 4.273897 11.786858 11.347207 31 C 11.807374 11.189346 5.703207 13.117343 12.554713 32 H 2.738678 3.843872 4.309070 3.965697 4.809864 33 H 4.138442 4.493408 3.607656 5.471461 5.750348 34 H 2.893011 4.128590 4.767429 4.172082 5.124038 35 H 4.569118 3.844840 4.088381 5.589673 4.998899 36 H 3.378497 2.996093 5.344813 4.159295 3.841979 37 H 4.550111 4.626077 4.298217 5.510567 5.572312 38 H 4.027176 2.917039 4.923153 5.084981 4.237068 39 H 3.350937 1.084173 6.612275 3.867352 2.150099 40 H 2.153211 3.866590 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681454 4.797783 7.083158 4.371911 5.362608 43 H 7.574300 8.336879 2.219292 8.914747 9.587477 44 H 5.783236 4.907163 7.943568 6.353996 5.546873 45 H 9.253770 9.553606 2.745243 10.621346 10.892353 46 H 7.341383 6.612883 2.665625 8.600280 7.974754 47 H 11.254628 11.183745 4.657329 12.621738 12.560751 48 H 9.765412 8.823579 4.628496 10.997361 10.153470 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065777 8.848587 0.000000 24 C 7.792451 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630097 7.918537 0.000000 26 C 8.851406 3.032194 11.106279 1.402987 9.050929 27 C 7.930053 3.775237 9.758718 1.402678 7.698199 28 C 9.879674 4.415259 12.209361 2.425239 9.864284 29 C 9.060501 4.958136 10.992452 2.425382 8.634643 30 C 9.979891 5.222073 12.164123 2.803842 9.679802 31 C 11.201500 6.627848 13.434238 4.233172 10.749988 32 H 4.947337 4.214905 4.833760 5.688160 6.037780 33 H 3.205686 3.820988 6.133926 4.623980 3.869277 34 H 2.649135 4.593448 5.115241 6.025272 4.136432 35 H 6.397497 4.862029 5.743171 4.889228 6.516798 36 H 6.149961 5.780855 4.329904 6.392617 6.577044 37 H 7.006403 4.633978 5.940662 5.357949 7.590261 38 H 3.680799 5.665397 5.137796 5.606098 3.147278 39 H 4.697098 7.280225 3.374801 7.422254 4.300536 40 H 5.026401 8.506835 2.162106 9.978844 6.313542 41 H 5.784525 9.435143 2.144341 9.843350 5.558593 42 H 1.081201 6.936460 5.155694 8.182325 3.147903 43 H 7.607426 1.080565 9.819370 2.949651 8.467676 44 H 3.133651 8.481640 6.222736 8.482686 1.081334 45 H 9.022690 2.737013 11.352033 2.164309 9.449726 46 H 7.309913 4.035901 8.850433 2.145746 6.970361 47 H 10.742435 5.077366 13.201404 3.408886 10.787392 48 H 9.372443 5.899544 11.143875 3.409092 8.716642 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720533 2.453147 2.454234 1.429330 32 H 6.810155 6.137409 8.076995 7.516410 8.392071 33 H 5.716639 4.913627 6.811590 6.150884 7.004305 34 H 7.061232 6.471576 8.276110 7.777655 8.598578 35 H 6.222046 4.681345 7.161930 5.866680 7.015301 36 H 7.683677 6.360644 8.741669 7.599573 8.710869 37 H 6.510936 5.556125 7.609400 6.806633 7.744249 38 H 6.936653 5.244625 7.785599 6.317950 7.521580 39 H 8.811557 7.019142 9.696238 8.094236 9.382620 40 H 11.148404 10.234058 12.384023 11.564569 12.581117 41 H 11.224399 9.493882 12.157801 10.573598 11.867260 42 H 9.172681 8.482676 10.282035 9.669625 10.513944 43 H 2.926504 4.321254 4.262384 5.322704 5.304155 44 H 9.613621 8.111318 10.314292 8.924535 10.002762 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320147 3.263548 0.000000 34 H 9.958578 2.611848 1.780343 0.000000 35 H 8.257370 3.059553 4.242084 4.737530 0.000000 36 H 9.989869 2.501009 4.711166 4.534435 1.776647 37 H 9.054061 2.479002 4.849973 4.878906 1.774639 38 H 8.686687 4.034337 2.585391 3.458180 3.474121 39 H 10.530982 4.299394 4.528267 4.585512 3.528660 40 H 13.938366 4.494632 6.149184 4.652191 6.463423 41 H 13.012010 5.787589 6.604601 6.125176 5.557259 42 H 11.782188 4.908990 3.592255 2.550534 6.832418 43 H 6.639449 5.148675 4.663681 5.376077 5.918429 44 H 10.974760 6.969643 4.762680 5.188528 7.113226 45 H 4.582565 6.843812 5.922768 7.083131 6.687628 46 H 4.600574 5.566151 4.424440 5.963679 3.823732 47 H 2.673619 8.956550 7.701496 9.117156 8.181554 48 H 2.675608 8.044568 6.640932 8.301150 6.083961 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812333 0.000000 39 H 3.136412 4.685591 2.431618 0.000000 40 H 4.968734 6.161681 6.061824 4.950633 0.000000 41 H 4.505101 6.273832 4.788158 2.502343 4.298725 42 H 6.416385 7.182855 4.510509 5.360219 4.660058 43 H 6.816811 5.595017 6.660495 8.341609 9.345368 44 H 7.260884 8.336726 3.672703 4.689561 7.132975 45 H 7.995258 6.722438 7.465108 9.317537 11.187425 46 H 5.528244 4.943706 4.332755 5.999785 9.475928 47 H 9.728061 8.523220 8.816536 10.754369 13.287982 48 H 7.844822 7.220438 6.403058 8.068141 11.905871 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480482 7.601269 0.000000 44 H 5.831092 4.164493 9.289953 0.000000 45 H 11.663242 9.220913 2.266879 10.095263 0.000000 46 H 8.473798 7.927267 4.788885 7.358961 4.295807 47 H 13.209498 11.097386 4.713988 11.244270 2.455382 48 H 10.516985 10.071854 6.344086 8.886171 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705613556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3044 2465. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000106 -0.000000526 -0.000000870 2 9 0.000000086 -0.000001138 -0.000000242 3 9 -0.000000022 0.000000403 -0.000000020 4 8 0.000000014 0.000000512 0.000000214 5 7 -0.000000028 -0.000000905 0.000001684 6 7 -0.000000141 0.000000465 -0.000000477 7 7 0.000000151 0.000000526 0.000001939 8 7 0.000000468 -0.000000278 0.000002557 9 7 -0.000000182 0.000001298 -0.000000038 10 6 0.000000008 -0.000000114 0.000000205 11 6 0.000000113 -0.000000203 -0.000000619 12 6 0.000000149 -0.000000785 0.000000649 13 6 0.000000012 0.000000176 -0.000000330 14 6 0.000000108 0.000000354 -0.000001386 15 6 0.000000407 -0.000001218 -0.000000810 16 6 -0.000000101 -0.000000434 0.000000011 17 6 -0.000000098 0.000000761 0.000000223 18 6 -0.000000127 -0.000000258 -0.000000871 19 6 0.000000171 -0.000000383 -0.000000017 20 6 -0.000000187 0.000000887 0.000000185 21 6 -0.000000231 -0.000000999 0.000001298 22 6 0.000000407 -0.000001808 -0.000000841 23 6 -0.000000013 0.000000387 -0.000000221 24 6 0.000000153 0.000000025 -0.000000466 25 6 -0.000001145 0.000000110 0.000001802 26 6 0.000000173 -0.000000456 -0.000000607 27 6 -0.000000057 0.000000676 -0.000000474 28 6 -0.000000019 -0.000000139 -0.000000270 29 6 -0.000000205 0.000000910 -0.000000210 30 6 -0.000000071 0.000000697 -0.000000406 31 6 -0.000000071 0.000000946 -0.000000143 32 1 0.000000259 -0.000000521 -0.000000931 33 1 0.000000077 -0.000000677 0.000000640 34 1 0.000000153 -0.000001128 0.000000330 35 1 -0.000000042 0.000000867 -0.000001077 36 1 0.000000061 0.000000638 -0.000001257 37 1 0.000000082 0.000000325 -0.000001788 38 1 -0.000000277 0.000000634 0.000000814 39 1 -0.000000162 0.000001222 0.000000269 40 1 0.000000104 -0.000000817 -0.000000290 41 1 -0.000000216 0.000001410 0.000000232 42 1 0.000000146 -0.000001333 0.000001392 43 1 0.000000376 -0.000001660 -0.000000840 44 1 -0.000000248 0.000000486 0.000002660 45 1 0.000000201 -0.000000965 -0.000000806 46 1 -0.000000049 0.000000862 -0.000000205 47 1 0.000000132 -0.000000342 -0.000000560 48 1 -0.000000210 0.000001509 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002660 RMS 0.000000747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000122 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= 3.32D-11 DEPred=-4.62D-11 R=-7.18D-01 Trust test=-7.18D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.75621342D-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: 0.49770 0.50230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D101 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D102 0.01371 -0.00000 -0.00001 -0.00000 -0.00001 0.01370 D103 0.00483 0.00000 -0.00000 0.00000 -0.00000 0.00483 D104 -3.12862 -0.00000 -0.00001 0.00000 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 0.00000 -0.00659 D113 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13683 D120 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.698772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730744 2.573139 2 9 0 -3.567917 -1.090227 1.752934 3 9 0 -7.014348 -1.105431 -1.411753 4 8 0 -0.869917 0.259111 -1.274029 5 7 0 -2.106304 2.040718 0.703472 6 7 0 1.543500 -1.027869 0.242237 7 7 0 -1.797456 2.734071 -0.414098 8 7 0 -3.462427 3.760860 0.708581 9 7 0 8.630853 0.988212 -1.660694 10 6 0 -1.555183 -0.221019 -0.146505 11 6 0 -0.890259 -1.574980 0.260695 12 6 0 -1.417049 0.802585 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804279 -2.529811 -0.933108 15 6 0 0.472515 -1.397058 0.874961 16 6 0 -3.968321 -0.881652 0.476792 17 6 0 -3.517374 -0.273639 -1.770357 18 6 0 2.644711 -0.978638 1.067319 19 6 0 -5.305812 -1.104432 0.193781 20 6 0 -4.851175 -0.484639 -2.105996 21 6 0 -3.101085 2.664948 1.355256 22 6 0 2.396621 -1.327556 2.372471 23 6 0 -5.725535 -0.896833 -1.112143 24 6 0 3.938125 -0.566813 0.502325 25 6 0 -2.640837 3.753587 -0.366403 26 6 0 5.121918 -0.609027 1.254140 27 6 0 3.997743 -0.117052 -0.824953 28 6 0 6.328523 -0.209974 0.703440 29 6 0 5.199908 0.283686 -1.386335 30 6 0 6.375431 0.240848 -0.624067 31 6 0 7.618761 0.652840 -1.196235 32 1 0 -1.537151 -2.017062 1.025095 33 1 0 -0.355837 1.022710 1.147669 34 1 0 -1.831617 0.413292 1.935264 35 1 0 -0.144042 -2.117025 -1.697059 36 1 0 -1.793261 -2.690977 -1.369754 37 1 0 -0.407323 -3.496458 -0.612075 38 1 0 -1.048425 1.217785 -1.335579 39 1 0 -2.809546 0.040306 -2.529204 40 1 0 -5.992641 -1.428033 0.966602 41 1 0 -5.212718 -0.335089 -3.117052 42 1 0 -3.517940 2.295166 2.281802 43 1 0 3.079461 -1.364558 3.209121 44 1 0 -2.653852 4.514878 -1.134224 45 1 0 5.107771 -0.963885 2.279542 46 1 0 3.082823 -0.086425 -1.406053 47 1 0 7.238783 -0.247499 1.292388 48 1 0 5.236060 0.631763 -2.413269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083346 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127293 4.790620 7 N 5.942568 4.738756 6.553858 2.779430 1.350959 8 N 7.164028 4.963350 6.386919 4.786867 2.190430 9 N 9.355744 12.836773 15.786628 9.536547 11.044618 10 C 3.867716 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680109 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113991 6.389282 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400744 5.641014 19 C 6.530437 2.334832 2.344533 4.867327 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965353 3.804920 6.098010 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146333 5.865762 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191807 6.585955 25 C 7.083210 5.367830 6.620454 4.021356 2.089085 26 C 4.708440 8.717430 12.435528 6.561051 7.718263 27 C 4.974109 8.051818 11.071918 4.902783 6.652176 28 C 6.082934 9.990786 13.539132 7.479838 8.729944 29 C 6.292519 9.413681 12.293019 6.070914 7.799691 30 C 6.769715 10.309804 13.480322 7.274466 8.771643 31 C 8.195134 11.699472 14.739940 8.498161 10.005598 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289651 3.892082 7.444152 2.590749 2.073110 34 H 3.410938 2.304029 6.353719 3.353833 2.059437 35 H 4.378512 4.967866 6.950240 2.520292 5.186507 36 H 4.785720 3.932300 5.456690 3.092693 5.175443 37 H 3.819359 4.623048 7.071723 3.841415 5.939488 38 H 5.213688 4.605830 6.402763 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869571 3.426818 6.118111 4.878676 2.132741 43 H 2.448619 6.810534 11.104260 6.191326 6.690765 44 H 8.018333 6.370902 7.118905 4.616657 3.130240 45 H 4.440944 8.692574 12.672469 7.060902 7.972108 46 H 4.900066 7.430959 10.148461 3.970010 5.991817 47 H 6.784564 10.849289 14.532728 8.520221 9.639160 48 H 7.115454 9.891032 12.413435 6.222516 8.099972 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610276 10.646672 12.631249 0.000000 10 C 3.225518 2.977055 4.497123 10.368719 0.000000 11 C 2.494566 4.454915 5.940357 10.045560 1.562417 12 C 3.563395 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428181 4.405819 11.816217 1.535060 14 C 3.024786 5.381842 7.023776 10.095919 2.552082 15 C 1.297555 4.886784 6.489650 8.870036 2.556955 16 C 5.518747 4.310428 4.675743 12.915278 2.578405 17 C 5.498349 3.720735 4.735539 12.214078 2.547520 18 C 1.376898 5.975922 7.738777 6.866181 4.436943 19 C 6.849912 5.235665 5.228208 14.214389 3.868260 20 C 6.833826 4.748454 5.279652 13.569549 3.843523 21 C 6.037208 2.198828 1.322792 12.228890 3.601931 22 C 2.314201 6.469317 7.936558 7.777843 4.815228 23 C 7.395295 5.394491 5.489152 14.490003 4.333707 24 C 2.452437 6.680760 8.575515 5.396151 5.542291 25 C 6.382902 1.324001 1.353016 11.677905 4.126075 26 C 3.742252 7.863654 9.648032 4.833224 6.833450 27 C 2.826975 6.471632 8.546582 4.835885 5.595184 28 C 4.876280 8.714805 10.565522 3.510770 7.929398 29 C 4.212094 7.477481 9.566371 3.513263 6.886447 30 C 5.070274 8.547299 10.533275 2.592311 7.958393 31 C 6.465507 9.675143 11.665369 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938055 2.728761 4.164272 9.415343 2.158745 34 H 4.041621 3.302527 3.920523 11.078119 2.193748 35 H 2.791940 5.283265 7.165774 9.308200 2.826725 36 H 4.061825 5.508579 6.980816 11.058175 2.766534 37 H 3.260290 6.386795 7.984138 10.143988 3.501833 38 H 3.774989 1.925953 4.058722 9.687456 1.934130 39 H 5.269809 3.571325 4.975141 11.512408 2.705359 40 H 7.581442 6.068692 5.778682 15.052823 4.731482 41 H 7.577021 5.328200 5.871608 13.982723 4.713250 42 H 6.389098 3.228093 2.150899 12.839181 4.010022 43 H 3.357817 7.328765 8.678647 7.750392 5.835052 44 H 7.087627 2.103157 2.149015 11.834657 4.960986 45 H 4.105939 8.283280 9.911580 5.634558 7.129692 46 H 2.443909 5.723311 7.881217 5.656883 4.807876 47 H 5.843633 9.667237 11.442188 3.490778 8.910946 48 H 4.841600 7.608333 9.757094 3.495431 7.210162 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435593 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741194 4.809447 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550333 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169788 6.694223 8.339660 6.602521 4.730932 27 C 5.215050 5.789282 7.050692 5.375176 4.117687 28 C 7.360033 7.817309 9.441144 7.677030 5.977576 29 C 6.577042 7.055042 8.319615 6.646159 5.503326 30 C 7.541239 7.980811 9.438548 7.701966 6.306682 31 C 8.915675 9.301363 10.737035 9.008114 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116189 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035294 7.286220 6.982977 45 H 6.358109 6.878750 8.610592 6.908370 4.862724 46 H 4.558424 5.182099 6.200683 4.615557 3.706007 47 H 8.301080 8.724017 10.427185 8.651741 6.875908 48 H 7.039289 7.481988 8.566462 6.976541 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310226 6.809758 4.518636 4.996297 22 C 6.656194 7.297198 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894755 4.354073 7.237854 5.569223 5.086683 26 C 9.127488 9.159554 2.511587 10.493205 10.524665 27 C 8.107855 7.575967 2.480669 9.411103 8.948717 28 C 10.321217 10.152114 3.780704 11.679793 11.530569 29 C 9.427919 8.743516 3.760706 10.714186 10.106063 30 C 10.462557 9.972275 4.273898 11.786861 11.347208 31 C 11.807377 11.189347 5.703207 13.117345 12.554714 32 H 2.738681 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607650 5.471462 5.750348 34 H 2.893013 4.128593 4.767422 4.172084 5.124041 35 H 4.569123 3.844843 4.088380 5.589678 4.998902 36 H 3.378502 2.996093 5.344813 4.159301 3.841981 37 H 4.550115 4.626078 4.298220 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797786 7.083151 4.371909 5.362612 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943568 6.353985 5.546867 45 H 9.253762 9.553598 2.745244 10.621340 10.892347 46 H 7.341397 6.612894 2.665625 8.600291 7.974761 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765424 8.823588 4.628496 10.997370 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792448 2.540159 9.803150 0.000000 25 C 2.088318 7.661294 5.630088 7.918540 0.000000 26 C 8.851379 3.032192 11.106276 1.402987 9.050907 27 C 7.930081 3.775239 9.758723 1.402679 7.698237 28 C 9.879654 4.415258 12.209359 2.425239 9.864269 29 C 9.060530 4.958138 10.992457 2.425382 8.634682 30 C 9.979896 5.222074 12.164124 2.803842 9.679814 31 C 11.201508 6.627849 13.434240 4.233172 10.750005 32 H 4.947334 4.214903 4.833762 5.688160 6.037779 33 H 3.205686 3.820984 6.133927 4.623977 3.869280 34 H 2.649134 4.593441 5.115244 6.025267 4.136432 35 H 6.397499 4.862027 5.743176 4.889227 6.516802 36 H 6.149961 5.780855 4.329907 6.392617 6.577044 37 H 7.006402 4.633979 5.940665 5.357951 7.590263 38 H 3.680800 5.665398 5.137791 5.606100 3.147280 39 H 4.697102 7.280222 3.374801 7.422252 4.300538 40 H 5.026395 8.506837 2.162106 9.978846 6.313531 41 H 5.784527 9.435142 2.144341 9.843349 5.558589 42 H 1.081200 6.936452 5.155696 8.182320 3.147903 43 H 7.607423 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481640 6.222727 8.482691 1.081334 45 H 9.022641 2.737010 11.352028 2.164310 9.449682 46 H 7.309966 4.035904 8.850441 2.145746 6.970426 47 H 10.742401 5.077365 13.201400 3.408886 10.787361 48 H 9.372492 5.899547 11.143882 3.409092 8.716705 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716616 4.913649 6.811572 6.150905 7.004307 34 H 7.061212 6.471591 8.276094 7.777670 8.598578 35 H 6.222055 4.681328 7.161936 5.866665 7.015297 36 H 7.683687 6.360631 8.741675 7.599560 8.710865 37 H 6.510955 5.556105 7.609414 6.806615 7.744246 38 H 6.936643 5.244648 7.785593 6.317972 7.521588 39 H 8.811552 7.019146 9.696233 8.094240 9.382620 40 H 11.148402 10.234066 12.384022 11.564576 12.581120 41 H 11.224396 9.493884 12.157798 10.573601 11.867260 42 H 9.172653 8.482700 10.282013 9.669651 10.513947 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613599 8.111359 10.314277 8.924578 10.002777 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320150 3.263547 0.000000 34 H 9.958580 2.611846 1.780343 0.000000 35 H 8.257365 3.059554 4.242083 4.737530 0.000000 36 H 9.989864 2.501010 4.711165 4.534435 1.776647 37 H 9.054057 2.479002 4.849972 4.878903 1.774639 38 H 8.686696 4.034336 2.585392 3.458180 3.474123 39 H 10.530982 4.299394 4.528266 4.585514 3.528661 40 H 13.938370 4.494637 6.149186 4.652194 6.463429 41 H 13.012010 5.787590 6.604601 6.125179 5.557261 42 H 11.782194 4.908986 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663679 5.376072 5.918427 44 H 10.974779 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843816 5.922728 7.083096 6.687647 46 H 4.600573 5.566147 4.424484 5.963710 3.823699 47 H 2.673619 8.956552 7.701469 9.117132 8.181566 48 H 2.675608 8.044564 6.640966 8.301176 6.083937 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968740 6.161686 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416386 7.182853 4.510510 5.360224 4.660055 43 H 6.816810 5.595016 6.660498 8.341607 9.345370 44 H 7.260884 8.336728 3.672705 4.689563 7.132963 45 H 7.995277 6.722473 7.465087 9.317528 11.187421 46 H 5.528219 4.943667 4.332798 5.999794 9.475940 47 H 9.728073 8.523242 8.816523 10.754362 13.287979 48 H 7.844800 7.220408 6.403092 8.068150 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601263 0.000000 44 H 5.831087 4.164493 9.289957 0.000000 45 H 11.663237 9.220862 2.266870 10.095218 0.000000 46 H 8.473803 7.927315 4.788890 7.359030 4.295808 47 H 13.209493 11.097350 4.713985 11.244239 2.455381 48 H 10.516990 10.071898 6.344091 8.886240 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706829178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2334. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3286 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2334. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 819 240. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000314 -0.000001529 -0.000000967 2 9 0.000000181 -0.000001108 -0.000000298 3 9 -0.000000015 0.000000426 -0.000000043 4 8 -0.000000075 0.000000612 0.000000235 5 7 0.000000108 -0.000000514 0.000001222 6 7 0.000000115 -0.000000161 -0.000000623 7 7 -0.000000269 0.000000086 0.000001492 8 7 -0.000000179 -0.000000632 0.000002097 9 7 -0.000000158 0.000001288 -0.000000035 10 6 0.000000020 0.000000003 0.000000012 11 6 0.000000101 -0.000000198 -0.000000738 12 6 0.000000012 -0.000000608 0.000000571 13 6 0.000000019 0.000000102 0.000000102 14 6 0.000000042 0.000000464 -0.000001206 15 6 0.000000028 -0.000000303 -0.000000686 16 6 0.000000019 -0.000000477 -0.000000084 17 6 -0.000000154 0.000000782 0.000000064 18 6 0.000000199 -0.000000513 -0.000000630 19 6 0.000000062 -0.000000348 -0.000000212 20 6 -0.000000168 0.000000881 0.000000130 21 6 -0.000000110 -0.000000728 0.000001754 22 6 0.000000188 -0.000001015 -0.000000838 23 6 -0.000000056 0.000000305 0.000000022 24 6 0.000000005 -0.000000115 -0.000000567 25 6 -0.000000100 0.000000144 0.000002482 26 6 0.000000130 -0.000000430 -0.000000655 27 6 -0.000000023 0.000000624 -0.000000285 28 6 0.000000090 -0.000000070 -0.000000594 29 6 -0.000000084 0.000000985 -0.000000124 30 6 -0.000000063 0.000000609 -0.000000247 31 6 -0.000000193 0.000000961 -0.000000111 32 1 0.000000151 -0.000000635 -0.000000922 33 1 0.000000041 -0.000000628 0.000000612 34 1 0.000000091 -0.000001131 0.000000434 35 1 -0.000000014 0.000000902 -0.000001080 36 1 0.000000010 0.000000642 -0.000001263 37 1 0.000000116 0.000000304 -0.000001789 38 1 -0.000000168 0.000000685 0.000000788 39 1 -0.000000164 0.000001215 0.000000254 40 1 0.000000147 -0.000000799 -0.000000293 41 1 -0.000000200 0.000001414 0.000000239 42 1 0.000000031 -0.000001419 0.000001592 43 1 0.000000282 -0.000001561 -0.000000891 44 1 -0.000000294 0.000000430 0.000002673 45 1 0.000000207 -0.000000992 -0.000000807 46 1 -0.000000101 0.000000891 -0.000000219 47 1 0.000000083 -0.000000365 -0.000000599 48 1 -0.000000207 0.000001524 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -7.46D-11 DEPred=-4.70D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.54311773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 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0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 0.00000 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0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.908023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730750 2.573140 2 9 0 -3.567916 -1.090224 1.752936 3 9 0 -7.014348 -1.105431 -1.411749 4 8 0 -0.869917 0.259108 -1.274030 5 7 0 -2.106302 2.040719 0.703467 6 7 0 1.543500 -1.027872 0.242238 7 7 0 -1.797453 2.734069 -0.414105 8 7 0 -3.462425 3.760861 0.708570 9 7 0 8.630849 0.988222 -1.660691 10 6 0 -1.555182 -0.221020 -0.146505 11 6 0 -0.890260 -1.574981 0.260697 12 6 0 -1.417048 0.802586 1.005369 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804280 -2.529813 -0.933104 15 6 0 0.472515 -1.397059 0.874962 16 6 0 -3.968320 -0.881651 0.476794 17 6 0 -3.517374 -0.273641 -1.770356 18 6 0 2.644711 -0.978641 1.067320 19 6 0 -5.305812 -1.104431 0.193784 20 6 0 -4.851176 -0.484642 -2.105994 21 6 0 -3.101084 2.664951 1.355249 22 6 0 2.396622 -1.327557 2.372472 23 6 0 -5.725536 -0.896834 -1.112140 24 6 0 3.938125 -0.566814 0.502326 25 6 0 -2.640832 3.753586 -0.366411 26 6 0 5.121921 -0.609043 1.254136 27 6 0 3.997739 -0.117037 -0.824947 28 6 0 6.328525 -0.209988 0.703436 29 6 0 5.199903 0.283705 -1.386328 30 6 0 6.375429 0.240852 -0.624065 31 6 0 7.618759 0.652848 -1.196233 32 1 0 -1.537152 -2.017061 1.025097 33 1 0 -0.355836 1.022711 1.147667 34 1 0 -1.831617 0.413296 1.935263 35 1 0 -0.144043 -2.117028 -1.697057 36 1 0 -1.793263 -2.690979 -1.369750 37 1 0 -0.407326 -3.496460 -0.612071 38 1 0 -1.048423 1.217782 -1.335581 39 1 0 -2.809546 0.040302 -2.529204 40 1 0 -5.992640 -1.428031 0.966606 41 1 0 -5.212719 -0.335093 -3.117050 42 1 0 -3.517940 2.295171 2.281795 43 1 0 3.079461 -1.364557 3.209122 44 1 0 -2.653847 4.514875 -1.134234 45 1 0 5.107776 -0.963916 2.279532 46 1 0 3.082817 -0.086399 -1.406043 47 1 0 7.238787 -0.247524 1.292379 48 1 0 5.236053 0.631795 -2.413257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622018 4.273455 6.295631 0.000000 5 N 5.083353 3.611164 6.201719 2.934840 0.000000 6 N 2.562674 5.330353 8.716563 3.127294 4.790620 7 N 5.942575 4.738757 6.553858 2.779429 1.350959 8 N 7.164036 4.963351 6.386918 4.786865 2.190430 9 N 9.355743 12.836770 15.786626 9.536544 11.044611 10 C 3.867719 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103483 6.365690 2.391585 3.840325 12 C 3.680115 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915045 4.113989 6.389281 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027074 4.300933 16 C 5.226469 1.353649 3.590956 3.737221 3.472570 17 C 6.256465 3.617036 3.612382 2.745759 3.669767 18 C 2.539317 6.251340 9.972928 4.400744 5.641015 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965361 3.804921 6.098008 4.204675 1.343158 22 C 1.713465 6.001321 10.145740 5.146334 5.865764 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627492 11.131508 5.191806 6.585954 25 C 7.083217 5.367832 6.620455 4.021355 2.089085 26 C 4.708440 8.717430 12.435529 6.561054 7.718270 27 C 4.974109 8.051813 11.071916 4.902778 6.652164 28 C 6.082935 9.990786 13.539132 7.479839 8.729948 29 C 6.292519 9.413676 12.293018 6.070908 7.799678 30 C 6.769715 10.309801 13.480321 7.274464 8.771638 31 C 8.195134 11.699469 14.739939 8.498158 10.005591 32 H 2.771163 2.347930 6.063742 3.303352 4.110105 33 H 3.289658 3.892082 7.444151 2.590749 2.073110 34 H 3.410946 2.304029 6.353718 3.353833 2.059437 35 H 4.378510 4.967865 6.950239 2.520291 5.186506 36 H 4.785718 3.932299 5.456689 3.092692 5.175442 37 H 3.819355 4.623047 7.071722 3.841415 5.939488 38 H 5.213692 4.605830 6.402764 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869580 3.426819 6.118108 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191327 6.690767 44 H 8.018340 6.370904 7.118907 4.616656 3.130240 45 H 4.440945 8.692576 12.672470 7.060907 7.972123 46 H 4.900065 7.430952 10.148458 3.970001 5.991796 47 H 6.784565 10.849290 14.532728 8.520224 9.639169 48 H 7.115453 9.891025 12.413433 6.222508 8.099952 6 7 8 9 10 6 N 0.000000 7 N 5.073948 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646664 12.631240 0.000000 10 C 3.225518 2.977055 4.497122 10.368716 0.000000 11 C 2.494566 4.454915 5.940357 10.045560 1.562417 12 C 3.563396 2.426982 3.608746 10.397239 1.547147 13 C 4.669054 3.428181 4.405817 11.816214 1.535060 14 C 3.024786 5.381841 7.023775 10.095922 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518746 4.310429 4.675742 12.915276 2.578404 17 C 5.498350 3.720735 4.735536 12.214077 2.547520 18 C 1.376899 5.975923 7.738779 6.866181 4.436943 19 C 6.849911 5.235666 5.228207 14.214387 3.868260 20 C 6.833826 4.748454 5.279649 13.569548 3.843523 21 C 6.037209 2.198828 1.322792 12.228883 3.601931 22 C 2.314201 6.469319 7.936561 7.777843 4.815229 23 C 7.395295 5.394492 5.489150 14.490001 4.333707 24 C 2.452437 6.680758 8.575515 5.396151 5.542290 25 C 6.382902 1.324001 1.353016 11.677894 4.126074 26 C 3.742252 7.863660 9.648041 4.833224 6.833452 27 C 2.826975 6.471618 8.546567 4.835885 5.595179 28 C 4.876279 8.714808 10.565528 3.510769 7.929399 29 C 4.212094 7.477466 9.566355 3.513263 6.886442 30 C 5.070274 8.547293 10.533269 2.592311 7.958391 31 C 6.465507 9.675135 11.665362 1.162981 9.275061 32 H 3.328931 4.971146 6.098463 10.937708 2.144468 33 H 2.938056 2.728761 4.164273 9.415337 2.158745 34 H 4.041622 3.302527 3.920523 11.078114 2.193748 35 H 2.791940 5.283263 7.165772 9.308203 2.826725 36 H 4.061825 5.508577 6.980814 11.058178 2.766534 37 H 3.260290 6.386794 7.984137 10.143993 3.501833 38 H 3.774988 1.925952 4.058721 9.687451 1.934130 39 H 5.269810 3.571324 4.975138 11.512407 2.705360 40 H 7.581441 6.068693 5.778682 15.052821 4.731482 41 H 7.577022 5.328200 5.871605 13.982723 4.713250 42 H 6.389099 3.228093 2.150899 12.839174 4.010022 43 H 3.357817 7.328766 8.678649 7.750392 5.835052 44 H 7.087626 2.103157 2.149015 11.834645 4.960986 45 H 4.105937 8.283294 9.911599 5.634558 7.129696 46 H 2.443910 5.723287 7.881192 5.656883 4.807868 47 H 5.843632 9.667245 11.442200 3.490778 8.910948 48 H 4.841601 7.608309 9.757069 3.495431 7.210155 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488340 17 C 3.566566 3.643390 1.396974 3.626593 4.917214 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431501 22 C 3.914640 4.577178 6.193040 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550332 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145168 26 C 6.169787 6.694228 8.339661 6.602518 4.730932 27 C 5.215051 5.789273 7.050689 5.375182 4.117688 28 C 7.360033 7.817312 9.441145 7.677029 5.977576 29 C 6.577042 7.055033 8.319611 6.646165 5.503326 30 C 7.541239 7.980808 9.438546 7.701969 6.306682 31 C 8.915675 9.301359 10.737033 9.008116 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764701 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629617 4.942295 40 H 5.153075 5.090501 3.427544 5.633995 6.465878 41 H 5.624069 5.718022 3.427586 5.387091 7.027505 42 H 5.095843 2.875904 3.927145 6.401562 5.615645 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286219 6.982978 45 H 6.358108 6.878761 8.610595 6.908363 4.862723 46 H 4.558425 5.182083 6.200677 4.615568 3.706008 47 H 8.301080 8.724024 10.427187 8.651738 6.875908 48 H 7.039290 7.481974 8.566457 6.976550 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310224 6.809760 4.518636 4.996295 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912752 7.799712 1.470285 9.264696 9.168528 25 C 4.894757 4.354073 7.237854 5.569225 5.086684 26 C 9.127489 9.159556 2.511587 10.493206 10.524667 27 C 8.107852 7.575965 2.480669 9.411101 8.948716 28 C 10.321217 10.152115 3.780704 11.679793 11.530570 29 C 9.427916 8.743514 3.760705 10.714183 10.106061 30 C 10.462555 9.972274 4.273897 11.786859 11.347207 31 C 11.807375 11.189346 5.703207 13.117343 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607652 5.471461 5.750348 34 H 2.893012 4.128592 4.767423 4.172083 5.124040 35 H 4.569122 3.844842 4.088380 5.589677 4.998902 36 H 3.378501 2.996092 5.344813 4.159299 3.841980 37 H 4.550114 4.626077 4.298220 5.510569 5.572312 38 H 4.027173 2.917035 4.923154 5.084977 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797784 7.083154 4.371908 5.362609 43 H 7.574301 8.336878 2.219292 8.914748 9.587477 44 H 5.783230 4.907160 7.943569 6.353987 5.546868 45 H 9.253765 9.553601 2.745244 10.621342 10.892350 46 H 7.341392 6.612889 2.665625 8.600286 7.974758 47 H 11.254624 11.183740 4.657330 12.621734 12.560748 48 H 9.765419 8.823584 4.628496 10.997366 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792448 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630090 7.918538 0.000000 26 C 8.851388 3.032193 11.106277 1.402987 9.050914 27 C 7.930069 3.775238 9.758720 1.402678 7.698221 28 C 9.879659 4.415258 12.209359 2.425239 9.864272 29 C 9.060517 4.958137 10.992455 2.425382 8.634665 30 C 9.979891 5.222073 12.164123 2.803842 9.679807 31 C 11.201502 6.627848 13.434239 4.233171 10.749995 32 H 4.947335 4.214904 4.833761 5.688160 6.037779 33 H 3.205687 3.820986 6.133926 4.623976 3.869279 34 H 2.649134 4.593443 5.115243 6.025267 4.136432 35 H 6.397498 4.862027 5.743175 4.889227 6.516801 36 H 6.149960 5.780855 4.329906 6.392617 6.577043 37 H 7.006402 4.633979 5.940664 5.357952 7.590262 38 H 3.680799 5.665399 5.137792 5.606099 3.147279 39 H 4.697100 7.280224 3.374801 7.422253 4.300537 40 H 5.026395 8.506837 2.162106 9.978845 6.313534 41 H 5.784525 9.435143 2.144341 9.843350 5.558590 42 H 1.081201 6.936456 5.155693 8.182321 3.147903 43 H 7.607425 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481642 6.222729 8.482688 1.081334 45 H 9.022658 2.737011 11.352030 2.164309 9.449697 46 H 7.309944 4.035903 8.850438 2.145746 6.970400 47 H 10.742411 5.077365 13.201401 3.408886 10.787370 48 H 9.372471 5.899546 11.143879 3.409092 8.716679 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516409 8.392071 33 H 5.716623 4.913638 6.811576 6.150894 7.004303 34 H 7.061218 6.471584 8.276098 7.777662 8.598575 35 H 6.222052 4.681335 7.161935 5.866671 7.015299 36 H 7.683684 6.360636 8.741674 7.599565 8.710867 37 H 6.510950 5.556115 7.609411 6.806624 7.744250 38 H 6.936646 5.244639 7.785594 6.317963 7.521584 39 H 8.811554 7.019144 9.696234 8.094238 9.382619 40 H 11.148402 10.234062 12.384022 11.564573 12.581118 41 H 11.224397 9.493883 12.157799 10.573600 11.867260 42 H 9.172662 8.482689 10.282019 9.669639 10.513943 43 H 2.926503 4.321256 4.262383 5.322706 5.304156 44 H 9.613606 8.111342 10.314280 8.924559 10.002768 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320146 3.263548 0.000000 34 H 9.958576 2.611847 1.780344 0.000000 35 H 8.257368 3.059554 4.242083 4.737530 0.000000 36 H 9.989867 2.501010 4.711165 4.534436 1.776647 37 H 9.054061 2.479002 4.849973 4.878904 1.774639 38 H 8.686691 4.034336 2.585391 3.458180 3.474122 39 H 10.530981 4.299393 4.528267 4.585514 3.528661 40 H 13.938368 4.494635 6.149185 4.652193 6.463428 41 H 13.012009 5.787590 6.604601 6.125178 5.557261 42 H 11.782188 4.908987 3.592256 2.550534 6.832419 43 H 6.639450 5.148674 4.663681 5.376073 5.918427 44 H 10.974768 6.969642 4.762682 5.188528 7.113229 45 H 4.582565 6.843815 5.922741 7.083107 6.687640 46 H 4.600573 5.566149 4.424465 5.963696 3.823711 47 H 2.673619 8.956552 7.701477 9.117138 8.181562 48 H 2.675608 8.044565 6.640950 8.301164 6.083947 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431615 0.000000 40 H 4.968739 6.161684 6.061821 4.950633 0.000000 41 H 4.505101 6.273832 4.788154 2.502344 4.298725 42 H 6.416384 7.182853 4.510509 5.360221 4.660053 43 H 6.816811 5.595016 6.660498 8.341608 9.345369 44 H 7.260883 8.336727 3.672704 4.689562 7.132966 45 H 7.995271 6.722462 7.465094 9.317532 11.187422 46 H 5.528228 4.943683 4.332781 5.999791 9.475935 47 H 9.728070 8.523236 8.816527 10.754364 13.287979 48 H 7.844809 7.220421 6.403078 8.068146 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480482 7.601266 0.000000 44 H 5.831087 4.164493 9.289957 0.000000 45 H 11.663239 9.220880 2.266873 10.095234 0.000000 46 H 8.473801 7.927296 4.788889 7.359003 4.295808 47 H 13.209495 11.097361 4.713986 11.244248 2.455381 48 H 10.516988 10.071878 6.344089 8.886211 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706979807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1674 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000143 -0.000001067 -0.000000881 2 9 0.000000147 -0.000001116 -0.000000279 3 9 -0.000000065 0.000000412 -0.000000046 4 8 -0.000000092 0.000000599 0.000000257 5 7 -0.000000083 -0.000000592 0.000001394 6 7 -0.000000057 0.000000093 -0.000000558 7 7 -0.000000017 0.000000247 0.000001768 8 7 0.000000103 -0.000000468 0.000002405 9 7 -0.000000158 0.000001286 -0.000000039 10 6 -0.000000001 -0.000000043 0.000000074 11 6 0.000000111 -0.000000202 -0.000000684 12 6 0.000000062 -0.000000657 0.000000599 13 6 -0.000000032 0.000000110 -0.000000059 14 6 0.000000057 0.000000432 -0.000001274 15 6 0.000000237 -0.000000693 -0.000000811 16 6 0.000000079 -0.000000431 -0.000000129 17 6 -0.000000102 0.000000769 0.000000192 18 6 0.000000062 -0.000000369 -0.000000719 19 6 0.000000074 -0.000000367 -0.000000137 20 6 -0.000000118 0.000000897 0.000000138 21 6 -0.000000101 -0.000000914 0.000001583 22 6 0.000000266 -0.000001393 -0.000000829 23 6 -0.000000029 0.000000331 -0.000000053 24 6 0.000000069 -0.000000054 -0.000000524 25 6 -0.000000542 0.000000042 0.000002081 26 6 0.000000176 -0.000000436 -0.000000619 27 6 -0.000000035 0.000000644 -0.000000372 28 6 0.000000053 -0.000000051 -0.000000566 29 6 -0.000000038 0.000000951 -0.000000132 30 6 -0.000000013 0.000000651 -0.000000317 31 6 -0.000000264 0.000000928 -0.000000072 32 1 0.000000191 -0.000000594 -0.000000926 33 1 0.000000037 -0.000000646 0.000000629 34 1 0.000000127 -0.000001122 0.000000375 35 1 -0.000000032 0.000000879 -0.000001074 36 1 0.000000041 0.000000636 -0.000001261 37 1 0.000000110 0.000000305 -0.000001795 38 1 -0.000000176 0.000000657 0.000000762 39 1 -0.000000187 0.000001212 0.000000277 40 1 0.000000124 -0.000000809 -0.000000284 41 1 -0.000000210 0.000001412 0.000000238 42 1 0.000000086 -0.000001379 0.000001475 43 1 0.000000321 -0.000001609 -0.000000870 44 1 -0.000000275 0.000000486 0.000002642 45 1 0.000000191 -0.000000980 -0.000000808 46 1 -0.000000095 0.000000869 -0.000000212 47 1 0.000000075 -0.000000355 -0.000000580 48 1 -0.000000219 0.000001499 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000724 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 0.000000044 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= 6.23D-11 DEPred=-2.91D-12 R=-2.14D+01 Trust test=-2.14D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.84918544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.252562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730744 2.573136 2 9 0 -3.567918 -1.090231 1.752931 3 9 0 -7.014347 -1.105425 -1.411758 4 8 0 -0.869917 0.259117 -1.274026 5 7 0 -2.106306 2.040716 0.703481 6 7 0 1.543501 -1.027868 0.242234 7 7 0 -1.797459 2.734073 -0.414088 8 7 0 -3.462433 3.760855 0.708595 9 7 0 8.630856 0.988201 -1.660698 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574980 0.260691 12 6 0 -1.417049 0.802582 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804277 -2.529807 -0.933115 15 6 0 0.472516 -1.397058 0.874957 16 6 0 -3.968321 -0.881652 0.476790 17 6 0 -3.517373 -0.273633 -1.770357 18 6 0 2.644711 -0.978637 1.067317 19 6 0 -5.305812 -1.104432 0.193777 20 6 0 -4.851174 -0.484632 -2.105998 21 6 0 -3.101089 2.664942 1.355267 22 6 0 2.396621 -1.327557 2.372469 23 6 0 -5.725535 -0.896828 -1.112146 24 6 0 3.938126 -0.566812 0.502324 25 6 0 -2.640843 3.753587 -0.366389 26 6 0 5.121913 -0.608995 1.254150 27 6 0 3.997750 -0.117085 -0.824965 28 6 0 6.328519 -0.209946 0.703449 29 6 0 5.199916 0.283650 -1.386347 30 6 0 6.375433 0.240842 -0.624069 31 6 0 7.618764 0.652831 -1.196238 32 1 0 -1.537150 -2.017064 1.025089 33 1 0 -0.355837 1.022708 1.147673 34 1 0 -1.831616 0.413287 1.935267 35 1 0 -0.144040 -2.117018 -1.697065 36 1 0 -1.793260 -2.690972 -1.369762 37 1 0 -0.407322 -3.496455 -0.612085 38 1 0 -1.048427 1.217790 -1.335574 39 1 0 -2.809544 0.040314 -2.529203 40 1 0 -5.992641 -1.428035 0.966597 41 1 0 -5.212716 -0.335079 -3.117054 42 1 0 -3.517942 2.295156 2.281812 43 1 0 3.079460 -1.364564 3.209119 44 1 0 -2.653861 4.514880 -1.134208 45 1 0 5.107761 -0.963824 2.279562 46 1 0 3.082835 -0.086481 -1.406074 47 1 0 7.238774 -0.247445 1.292406 48 1 0 5.236073 0.631700 -2.413291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083340 3.611161 6.201718 2.934841 0.000000 6 N 2.562674 5.330356 8.716563 3.127293 4.790621 7 N 5.942564 4.738755 6.553855 2.779431 1.350959 8 N 7.164022 4.963345 6.386914 4.786867 2.190430 9 N 9.355744 12.836776 15.786628 9.536549 11.044626 10 C 3.867713 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103486 6.365691 2.391585 3.840325 12 C 3.680103 2.961050 6.388488 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917428 14 C 3.915049 4.113992 6.389282 2.810449 5.026271 15 C 1.751724 4.146093 7.833724 3.027073 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472568 17 C 6.256461 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251343 9.972928 4.400743 5.641014 19 C 6.530437 2.334832 2.344533 4.867327 4.515373 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965346 3.804916 6.098007 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146332 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191807 6.585957 25 C 7.083205 5.367826 6.620448 4.021357 2.089085 26 C 4.708440 8.717427 12.435527 6.561046 7.718248 27 C 4.974110 8.051826 11.071920 4.902791 6.652199 28 C 6.082935 9.990785 13.539131 7.479833 8.729934 29 C 6.292520 9.413688 12.293022 6.070921 7.799714 30 C 6.769716 10.309807 13.480323 7.274467 8.771649 31 C 8.195134 11.699475 14.739941 8.498163 10.005605 32 H 2.771163 2.347934 6.063744 3.303351 4.110103 33 H 3.289646 3.892083 7.444152 2.590748 2.073110 34 H 3.410932 2.304030 6.353721 3.353833 2.059436 35 H 4.378513 4.967867 6.950240 2.520292 5.186508 36 H 4.785721 3.932302 5.456691 3.092692 5.175442 37 H 3.819363 4.623049 7.071724 3.841416 5.939488 38 H 5.213685 4.605829 6.402760 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320667 3.866057 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754968 5.467236 42 H 5.869564 3.426814 6.118109 4.878676 2.132741 43 H 2.448619 6.810534 11.104261 6.191325 6.690764 44 H 8.018329 6.370898 7.118898 4.616658 3.130240 45 H 4.440945 8.692567 12.672466 7.060893 7.972080 46 H 4.900067 7.430971 10.148466 3.970028 5.991858 47 H 6.784564 10.849284 14.532725 8.520214 9.639141 48 H 7.115455 9.891042 12.413439 6.222528 8.100008 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943251 2.255401 0.000000 9 N 7.610275 10.646683 12.631263 0.000000 10 C 3.225518 2.977056 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397249 1.547147 13 C 4.669054 3.428180 4.405816 11.816218 1.535060 14 C 3.024786 5.381843 7.023776 10.095915 2.552082 15 C 1.297555 4.886785 6.489650 8.870035 2.556954 16 C 5.518748 4.310426 4.675738 12.915280 2.578405 17 C 5.498349 3.720734 4.735537 12.214079 2.547520 18 C 1.376898 5.975923 7.738777 6.866181 4.436943 19 C 6.849913 5.235662 5.228202 14.214391 3.868260 20 C 6.833826 4.748452 5.279649 13.569549 3.843523 21 C 6.037209 2.198828 1.322792 12.228901 3.601930 22 C 2.314201 6.469316 7.936556 7.777844 4.815227 23 C 7.395296 5.394488 5.489147 14.490003 4.333707 24 C 2.452437 6.680763 8.575519 5.396151 5.542291 25 C 6.382905 1.324002 1.353016 11.677919 4.126074 26 C 3.742254 7.863640 9.648016 4.833224 6.833445 27 C 2.826973 6.471659 8.546611 4.835884 5.595192 28 C 4.876281 8.714795 10.565511 3.510769 7.929394 29 C 4.212093 7.477508 9.566401 3.513262 6.886454 30 C 5.070274 8.547307 10.533285 2.592311 7.958395 31 C 6.465507 9.675153 11.665381 1.162981 9.275066 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938055 2.728762 4.164273 9.415349 2.158745 34 H 4.041621 3.302527 3.920523 11.078123 2.193748 35 H 2.791939 5.283267 7.165774 9.308196 2.826726 36 H 4.061824 5.508579 6.980814 11.058171 2.766534 37 H 3.260290 6.386796 7.984137 10.143983 3.501833 38 H 3.774990 1.925955 4.058723 9.687463 1.934129 39 H 5.269809 3.571326 4.975141 11.512409 2.705359 40 H 7.581443 6.068689 5.778676 15.052825 4.731482 41 H 7.577021 5.328198 5.871606 13.982723 4.713250 42 H 6.389098 3.228093 2.150899 12.839190 4.010022 43 H 3.357817 7.328765 8.678646 7.750394 5.835051 44 H 7.087630 2.103157 2.149015 11.834673 4.960986 45 H 4.105941 8.283252 9.911546 5.634558 7.129683 46 H 2.443906 5.723358 7.881265 5.656882 4.807891 47 H 5.843634 9.667217 11.442165 3.490778 8.910939 48 H 4.841598 7.608375 9.757141 3.495431 7.210174 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162574 3.102425 1.395453 3.836068 4.488342 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825694 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431499 22 C 3.914640 4.577173 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938430 5.550333 7.042414 5.329561 3.583102 25 C 5.643704 3.476757 4.235512 6.570783 6.145168 26 C 6.169789 6.694211 8.339657 6.602529 4.730933 27 C 5.215049 5.789299 7.050698 5.375164 4.117687 28 C 7.360034 7.817301 9.441141 7.677036 5.977577 29 C 6.577041 7.055058 8.319620 6.646149 5.503325 30 C 7.541239 7.980815 9.438549 7.701964 6.306682 31 C 8.915674 9.301368 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405894 2.741523 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153077 5.090501 3.427544 5.633997 6.465880 41 H 5.624069 5.718023 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927146 6.401562 5.615642 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035291 7.286220 6.982978 45 H 6.358112 6.878727 8.610586 6.908386 4.862726 46 H 4.558421 5.182130 6.200694 4.615536 3.706006 47 H 8.301082 8.724002 10.427180 8.651751 6.875909 48 H 7.039287 7.482013 8.566471 6.976524 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755282 4.310225 6.809758 4.518633 4.996295 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264698 9.168528 25 C 4.894751 4.354070 7.237855 5.569218 5.086679 26 C 9.127486 9.159551 2.511587 10.493203 10.524663 27 C 8.107861 7.575972 2.480669 9.411108 8.948720 28 C 10.321215 10.152111 3.780704 11.679792 11.530568 29 C 9.427925 8.743521 3.760706 10.714191 10.106066 30 C 10.462559 9.972275 4.273898 11.786862 11.347208 31 C 11.807379 11.189347 5.703207 13.117347 12.554714 32 H 2.738683 3.843873 4.309069 3.965702 4.809866 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893014 4.128594 4.767420 4.172086 5.124043 35 H 4.569125 3.844843 4.088380 5.589679 4.998902 36 H 3.378503 2.996093 5.344813 4.159301 3.841981 37 H 4.550116 4.626077 4.298221 5.510571 5.572313 38 H 4.027171 2.917032 4.923154 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797786 7.083150 4.371907 5.362612 43 H 7.574302 8.336877 2.219293 8.914749 9.587477 44 H 5.783224 4.907157 7.943570 6.353979 5.546862 45 H 9.253756 9.553593 2.745245 10.621336 10.892344 46 H 7.341408 6.612902 2.665625 8.600299 7.974767 47 H 11.254618 11.183734 4.657330 12.621730 12.560743 48 H 9.765433 8.823594 4.628496 10.997377 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792451 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630083 7.918545 0.000000 26 C 8.851364 3.032192 11.106275 1.402987 9.050892 27 C 7.930107 3.775241 9.758726 1.402679 7.698267 28 C 9.879643 4.415258 12.209357 2.425239 9.864259 29 C 9.060556 4.958140 10.992460 2.425382 8.634714 30 C 9.979904 5.222074 12.164125 2.803842 9.679825 31 C 11.201518 6.627849 13.434241 4.233171 10.750018 32 H 4.947332 4.214903 4.833764 5.688160 6.037778 33 H 3.205687 3.820981 6.133927 4.623978 3.869281 34 H 2.649134 4.593438 5.115245 6.025267 4.136433 35 H 6.397500 4.862028 5.743176 4.889226 6.516803 36 H 6.149959 5.780855 4.329908 6.392616 6.577043 37 H 7.006401 4.633981 5.940665 5.357951 7.590263 38 H 3.680800 5.665398 5.137788 5.606103 3.147281 39 H 4.697103 7.280221 3.374801 7.422251 4.300537 40 H 5.026390 8.506838 2.162106 9.978847 6.313525 41 H 5.784526 9.435141 2.144341 9.843349 5.558586 42 H 1.081201 6.936449 5.155694 8.182322 3.147902 43 H 7.607422 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481640 6.222721 8.482696 1.081334 45 H 9.022609 2.737008 11.352025 2.164310 9.449650 46 H 7.310009 4.035907 8.850448 2.145746 6.970477 47 H 10.742379 5.077364 13.201397 3.408886 10.787340 48 H 9.372532 5.899548 11.143887 3.409092 8.716754 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716602 4.913670 6.811563 6.150923 7.004312 34 H 7.061200 6.471606 8.276086 7.777684 8.598581 35 H 6.222063 4.681315 7.161942 5.866653 7.015294 36 H 7.683694 6.360620 8.741680 7.599549 8.710863 37 H 6.510968 5.556088 7.609424 6.806599 7.744243 38 H 6.936635 5.244665 7.785588 6.317989 7.521593 39 H 8.811548 7.019149 9.696230 8.094244 9.382620 40 H 11.148401 10.234071 12.384021 11.564581 12.581122 41 H 11.224394 9.493886 12.157796 10.573603 11.867260 42 H 9.172638 8.482723 10.282002 9.669674 10.513953 43 H 2.926500 4.321260 4.262382 5.322710 5.304158 44 H 9.613585 8.111391 10.314267 8.924611 10.002789 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263547 0.000000 34 H 9.958584 2.611846 1.780343 0.000000 35 H 8.257361 3.059554 4.242083 4.737530 0.000000 36 H 9.989861 2.501011 4.711165 4.534436 1.776647 37 H 9.054053 2.479002 4.849973 4.878903 1.774639 38 H 8.686702 4.034336 2.585392 3.458181 3.474124 39 H 10.530982 4.299394 4.528266 4.585515 3.528661 40 H 13.938372 4.494639 6.149186 4.652195 6.463430 41 H 13.012009 5.787591 6.604601 6.125180 5.557262 42 H 11.782202 4.908985 3.592256 2.550533 6.832419 43 H 6.639452 5.148673 4.663678 5.376069 5.918427 44 H 10.974793 6.969641 4.762684 5.188529 7.113233 45 H 4.582564 6.843819 5.922701 7.083073 6.687663 46 H 4.600573 5.566144 4.424521 5.963736 3.823673 47 H 2.673619 8.956554 7.701452 9.117117 8.181576 48 H 2.675608 8.044561 6.640995 8.301198 6.083917 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136409 4.685589 2.431612 0.000000 40 H 4.968741 6.161687 6.061818 4.950633 0.000000 41 H 4.505102 6.273833 4.788150 2.502344 4.298725 42 H 6.416384 7.182851 4.510510 5.360224 4.660051 43 H 6.816810 5.595017 6.660498 8.341606 9.345371 44 H 7.260883 8.336728 3.672706 4.689562 7.132957 45 H 7.995292 6.722499 7.465072 9.317523 11.187417 46 H 5.528199 4.943635 4.332830 5.999802 9.475948 47 H 9.728082 8.523259 8.816513 10.754357 13.287976 48 H 7.844783 7.220382 6.403118 8.068156 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480481 7.601261 0.000000 44 H 5.831082 4.164493 9.289958 0.000000 45 H 11.663234 9.220830 2.266864 10.095187 0.000000 46 H 8.473808 7.927354 4.788894 7.359083 4.295808 47 H 13.209490 11.097328 4.713983 11.244217 2.455380 48 H 10.516993 10.071934 6.344094 8.886293 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706992060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3092 378. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000435 -0.000001773 -0.000000968 2 9 0.000000225 -0.000001105 -0.000000256 3 9 -0.000000057 0.000000426 -0.000000049 4 8 -0.000000170 0.000000671 0.000000281 5 7 -0.000000164 -0.000000273 0.000001223 6 7 0.000000050 -0.000000379 -0.000000643 7 7 -0.000000226 -0.000000081 0.000001379 8 7 -0.000000390 -0.000000810 0.000002244 9 7 -0.000000177 0.000001268 -0.000000024 10 6 0.000000005 0.000000038 -0.000000053 11 6 0.000000095 -0.000000170 -0.000000750 12 6 0.000000007 -0.000000580 0.000000524 13 6 -0.000000010 0.000000091 0.000000158 14 6 0.000000024 0.000000507 -0.000001178 15 6 0.000000066 -0.000000021 -0.000000752 16 6 0.000000159 -0.000000446 -0.000000241 17 6 -0.000000153 0.000000770 0.000000112 18 6 0.000000196 -0.000000542 -0.000000605 19 6 -0.000000022 -0.000000355 -0.000000231 20 6 -0.000000085 0.000000889 0.000000129 21 6 0.000000036 -0.000000734 0.000001857 22 6 0.000000152 -0.000000847 -0.000000762 23 6 -0.000000048 0.000000294 0.000000029 24 6 0.000000077 -0.000000149 -0.000000537 25 6 0.000000197 0.000000134 0.000002474 26 6 0.000000067 -0.000000439 -0.000000638 27 6 -0.000000094 0.000000584 -0.000000213 28 6 0.000000061 -0.000000098 -0.000000531 29 6 -0.000000127 0.000001010 -0.000000195 30 6 -0.000000048 0.000000590 -0.000000221 31 6 -0.000000031 0.000001041 -0.000000188 32 1 0.000000111 -0.000000684 -0.000000917 33 1 0.000000010 -0.000000610 0.000000613 34 1 0.000000094 -0.000001120 0.000000426 35 1 -0.000000024 0.000000897 -0.000001058 36 1 0.000000009 0.000000637 -0.000001263 37 1 0.000000131 0.000000290 -0.000001789 38 1 -0.000000100 0.000000671 0.000000766 39 1 -0.000000199 0.000001202 0.000000278 40 1 0.000000144 -0.000000799 -0.000000285 41 1 -0.000000204 0.000001411 0.000000254 42 1 0.000000036 -0.000001403 0.000001529 43 1 0.000000256 -0.000001537 -0.000000913 44 1 -0.000000308 0.000000458 0.000002635 45 1 0.000000202 -0.000000987 -0.000000854 46 1 -0.000000124 0.000000892 -0.000000218 47 1 0.000000108 -0.000000361 -0.000000607 48 1 -0.000000192 0.000001533 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000728 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 0.000000056 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= -4.09D-11 DEPred=-1.25D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.59849778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. 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 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 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=-1.254588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730751 2.573138 2 9 0 -3.567915 -1.090228 1.752934 3 9 0 -7.014347 -1.105431 -1.411753 4 8 0 -0.869916 0.259113 -1.274027 5 7 0 -2.106306 2.040719 0.703473 6 7 0 1.543502 -1.027872 0.242237 7 7 0 -1.797457 2.734071 -0.414098 8 7 0 -3.462432 3.760858 0.708578 9 7 0 8.630853 0.988213 -1.660694 10 6 0 -1.555182 -0.221017 -0.146504 11 6 0 -0.890259 -1.574979 0.260695 12 6 0 -1.417050 0.802586 1.005372 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804280 -2.529809 -0.933108 15 6 0 0.472515 -1.397058 0.874961 16 6 0 -3.968320 -0.881653 0.476792 17 6 0 -3.517374 -0.273637 -1.770356 18 6 0 2.644712 -0.978640 1.067319 19 6 0 -5.305811 -1.104434 0.193780 20 6 0 -4.851175 -0.484638 -2.105995 21 6 0 -3.101089 2.664948 1.355255 22 6 0 2.396622 -1.327555 2.372472 23 6 0 -5.725534 -0.896833 -1.112143 24 6 0 3.938126 -0.566815 0.502325 25 6 0 -2.640837 3.753588 -0.366402 26 6 0 5.121919 -0.609026 1.254141 27 6 0 3.997744 -0.117057 -0.824954 28 6 0 6.328524 -0.209974 0.703440 29 6 0 5.199909 0.283682 -1.386336 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618761 0.652840 -1.196236 32 1 0 -1.537151 -2.017061 1.025095 33 1 0 -0.355839 1.022713 1.147671 34 1 0 -1.831619 0.413294 1.935265 35 1 0 -0.144043 -2.117022 -1.697060 36 1 0 -1.793262 -2.690975 -1.369753 37 1 0 -0.407324 -3.496456 -0.612077 38 1 0 -1.048423 1.217787 -1.335577 39 1 0 -2.809546 0.040308 -2.529203 40 1 0 -5.992639 -1.428036 0.966602 41 1 0 -5.212718 -0.335087 -3.117051 42 1 0 -3.517945 2.295165 2.281800 43 1 0 3.079461 -1.364555 3.209122 44 1 0 -2.653853 4.514878 -1.134224 45 1 0 5.107772 -0.963882 2.279543 46 1 0 3.082824 -0.086432 -1.406055 47 1 0 7.238784 -0.247496 1.292388 48 1 0 5.236061 0.631757 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622017 4.273454 6.295632 0.000000 5 N 5.083354 3.611163 6.201718 2.934840 0.000000 6 N 2.562673 5.330354 8.716563 3.127295 4.790625 7 N 5.942575 4.738757 6.553857 2.779429 1.350959 8 N 7.164036 4.963350 6.386914 4.786865 2.190429 9 N 9.355744 12.836772 15.786627 9.536546 11.044620 10 C 3.867719 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680115 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915045 4.113988 6.389279 2.810448 5.026270 15 C 1.751724 4.146090 7.833723 3.027074 4.300934 16 C 5.226469 1.353649 3.590956 3.737220 3.472569 17 C 6.256465 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400744 5.641019 19 C 6.530438 2.334833 2.344533 4.867328 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669566 21 C 5.965361 3.804921 6.098006 4.204675 1.343158 22 C 1.713465 6.001321 10.145740 5.146333 5.865764 23 C 7.491587 3.591850 1.339521 4.993941 5.002448 24 C 3.981113 7.627493 11.131508 5.191807 6.585959 25 C 7.083217 5.367831 6.620454 4.021355 2.089085 26 C 4.708440 8.717429 12.435528 6.561051 7.718266 27 C 4.974109 8.051818 11.071918 4.902784 6.652181 28 C 6.082935 9.990785 13.539132 7.479837 8.729947 29 C 6.292519 9.413680 12.293019 6.070914 7.799696 30 C 6.769715 10.309803 13.480322 7.274465 8.771646 31 C 8.195134 11.699471 14.739940 8.498160 10.005600 32 H 2.771163 2.347929 6.063742 3.303352 4.110104 33 H 3.289659 3.892082 7.444151 2.590749 2.073110 34 H 3.410946 2.304029 6.353718 3.353833 2.059436 35 H 4.378511 4.967863 6.950237 2.520291 5.186506 36 H 4.785718 3.932297 5.456687 3.092693 5.175441 37 H 3.819356 4.623045 7.071721 3.841415 5.939488 38 H 5.213691 4.605830 6.402765 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320669 3.866055 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869581 3.426818 6.118106 4.878675 2.132741 43 H 2.448619 6.810532 11.104260 6.191325 6.690766 44 H 8.018340 6.370903 7.118905 4.616656 3.130239 45 H 4.440945 8.692573 12.672469 7.060902 7.972111 46 H 4.900066 7.430959 10.148461 3.970011 5.991824 47 H 6.784565 10.849288 14.532727 8.520220 9.639162 48 H 7.115454 9.891031 12.413435 6.222516 8.099977 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943255 2.255402 0.000000 9 N 7.610275 10.646674 12.631253 0.000000 10 C 3.225520 2.977054 4.497121 10.368718 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397246 1.547147 13 C 4.669055 3.428180 4.405816 11.816216 1.535060 14 C 3.024785 5.381840 7.023773 10.095919 2.552081 15 C 1.297555 4.886785 6.489652 8.870035 2.556955 16 C 5.518747 4.310428 4.675741 12.915277 2.578404 17 C 5.498350 3.720734 4.735534 12.214078 2.547520 18 C 1.376899 5.975926 7.738782 6.866181 4.436944 19 C 6.849912 5.235665 5.228205 14.214389 3.868260 20 C 6.833826 4.748452 5.279647 13.569549 3.843523 21 C 6.037214 2.198828 1.322792 12.228894 3.601931 22 C 2.314201 6.469318 7.936561 7.777843 4.815228 23 C 7.395296 5.394490 5.489148 14.490002 4.333707 24 C 2.452437 6.680763 8.575521 5.396151 5.542292 25 C 6.382906 1.324001 1.353016 11.677906 4.126074 26 C 3.742253 7.863656 9.648037 4.833224 6.833450 27 C 2.826975 6.471637 8.546588 4.835885 5.595185 28 C 4.876280 8.714807 10.565526 3.510769 7.929398 29 C 4.212094 7.477485 9.566377 3.513263 6.886447 30 C 5.070274 8.547301 10.533280 2.592311 7.958393 31 C 6.465507 9.675145 11.665374 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144468 33 H 2.938061 2.728760 4.164272 9.415345 2.158745 34 H 4.041626 3.302527 3.920523 11.078121 2.193748 35 H 2.791939 5.283263 7.165770 9.308201 2.826724 36 H 4.061824 5.508577 6.980812 11.058175 2.766534 37 H 3.260287 6.386794 7.984136 10.143987 3.501833 38 H 3.774991 1.925952 4.058721 9.687455 1.934130 39 H 5.269811 3.571323 4.975136 11.512408 2.705360 40 H 7.581441 6.068692 5.778680 15.052822 4.731482 41 H 7.577022 5.328198 5.871602 13.982723 4.713250 42 H 6.389103 3.228093 2.150899 12.839185 4.010022 43 H 3.357817 7.328765 8.678649 7.750393 5.835051 44 H 7.087631 2.103157 2.149015 11.834658 4.960985 45 H 4.105939 8.283281 9.911584 5.634558 7.129692 46 H 2.443909 5.723317 7.881224 5.656883 4.807877 47 H 5.843633 9.667237 11.442192 3.490778 8.910946 48 H 4.841600 7.608337 9.757100 3.495431 7.210163 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836064 4.488340 17 C 3.566566 3.643389 1.396974 3.626592 4.917214 18 C 3.674546 4.435597 5.908065 4.278245 2.220476 19 C 4.441057 4.406571 2.451568 4.854416 5.825693 20 C 4.741194 4.809446 2.442182 4.683561 6.169302 21 C 4.905386 2.535113 3.622748 6.123515 5.431502 22 C 3.914640 4.577178 6.193039 4.755843 2.439171 23 C 5.071928 5.092635 2.798781 5.188199 6.527988 24 C 4.938430 5.550336 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235515 6.570782 6.145168 26 C 6.169788 6.694225 8.339660 6.602522 4.730933 27 C 5.215050 5.789286 7.050693 5.375174 4.117687 28 C 7.360033 7.817311 9.441144 7.677031 5.977577 29 C 6.577042 7.055046 8.319615 6.646158 5.503326 30 C 7.541239 7.980814 9.438547 7.701967 6.306682 31 C 8.915675 9.301365 10.737034 9.008114 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141395 2.572125 34 H 2.764701 1.090007 2.830961 4.236135 3.116192 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093033 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629616 4.942295 40 H 5.153074 5.090500 3.427544 5.633993 6.465878 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095843 2.875903 3.927145 6.401561 5.615646 43 H 4.949361 5.456338 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286219 6.982978 45 H 6.358110 6.878751 8.610592 6.908372 4.862725 46 H 4.558423 5.182104 6.200684 4.615555 3.706006 47 H 8.301081 8.724019 10.427185 8.651743 6.875909 48 H 7.039288 7.481991 8.566462 6.976539 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310223 6.809763 4.518635 4.996293 22 C 6.656193 7.297199 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894756 4.354072 7.237857 5.569225 5.086682 26 C 9.127488 9.159555 2.511587 10.493205 10.524666 27 C 8.107855 7.575968 2.480669 9.411103 8.948717 28 C 10.321216 10.152114 3.780704 11.679793 11.530569 29 C 9.427919 8.743517 3.760706 10.714186 10.106063 30 C 10.462556 9.972275 4.273898 11.786860 11.347208 31 C 11.807376 11.189347 5.703207 13.117345 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809864 33 H 4.138442 4.493407 3.607655 5.471461 5.750348 34 H 2.893013 4.128592 4.767426 4.172083 5.124040 35 H 4.569120 3.844840 4.088381 5.589674 4.998899 36 H 3.378498 2.996091 5.344813 4.159297 3.841979 37 H 4.550113 4.626076 4.298219 5.510568 5.572311 38 H 4.027173 2.917036 4.923154 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797783 7.083157 4.371906 5.362608 43 H 7.574301 8.336878 2.219292 8.914748 9.587477 44 H 5.783229 4.907159 7.943572 6.353986 5.546867 45 H 9.253762 9.553599 2.745245 10.621340 10.892348 46 H 7.341397 6.612894 2.665625 8.600291 7.974762 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765424 8.823588 4.628496 10.997370 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792454 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630089 7.918544 0.000000 26 C 8.851384 3.032193 11.106276 1.402987 9.050909 27 C 7.930088 3.775239 9.758723 1.402678 7.698241 28 C 9.879658 4.415259 12.209359 2.425239 9.864270 29 C 9.060536 4.958138 10.992457 2.425382 8.634686 30 C 9.979901 5.222074 12.164124 2.803842 9.679816 31 C 11.201512 6.627849 13.434239 4.233172 10.750006 32 H 4.947334 4.214904 4.833761 5.688160 6.037779 33 H 3.205687 3.820986 6.133926 4.623982 3.869278 34 H 2.649134 4.593443 5.115243 6.025271 4.136432 35 H 6.397498 4.862029 5.743173 4.889227 6.516800 36 H 6.149958 5.780856 4.329904 6.392617 6.577042 37 H 7.006402 4.633980 5.940663 5.357949 7.590262 38 H 3.680800 5.665397 5.137793 5.606101 3.147279 39 H 4.697100 7.280223 3.374801 7.422253 4.300537 40 H 5.026393 8.506836 2.162106 9.978845 6.313533 41 H 5.784523 9.435142 2.144341 9.843350 5.558588 42 H 1.081201 6.936456 5.155691 8.182326 3.147903 43 H 7.607425 1.080565 9.819370 2.949652 8.467678 44 H 3.133651 8.481641 6.222727 8.482694 1.081334 45 H 9.022644 2.737011 11.352029 2.164310 9.449682 46 H 7.309973 4.035904 8.850441 2.145746 6.970433 47 H 10.742404 5.077365 13.201399 3.408886 10.787361 48 H 9.372498 5.899547 11.143882 3.409092 8.716710 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076997 7.516408 8.392071 33 H 5.716619 4.913655 6.811575 6.150909 7.004310 34 H 7.061215 6.471595 8.276097 7.777673 8.598581 35 H 6.222057 4.681327 7.161938 5.866664 7.015298 36 H 7.683688 6.360630 8.741676 7.599559 8.710866 37 H 6.510955 5.556102 7.609415 6.806612 7.744246 38 H 6.936642 5.244649 7.785591 6.317972 7.521587 39 H 8.811552 7.019146 9.696233 8.094241 9.382620 40 H 11.148401 10.234065 12.384021 11.564576 12.581119 41 H 11.224396 9.493885 12.157798 10.573601 11.867260 42 H 9.172658 8.482707 10.282018 9.669656 10.513952 43 H 2.926502 4.321258 4.262384 5.322708 5.304157 44 H 9.613600 8.111363 10.314278 8.924581 10.002779 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320153 3.263549 0.000000 34 H 9.958582 2.611847 1.780344 0.000000 35 H 8.257366 3.059553 4.242084 4.737530 0.000000 36 H 9.989865 2.501009 4.711166 4.534435 1.776647 37 H 9.054056 2.479002 4.849974 4.878905 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474122 39 H 10.530982 4.299394 4.528267 4.585514 3.528660 40 H 13.938369 4.494635 6.149185 4.652192 6.463425 41 H 13.012009 5.787590 6.604601 6.125178 5.557259 42 H 11.782198 4.908986 3.592256 2.550534 6.832418 43 H 6.639451 5.148674 4.663680 5.376073 5.918429 44 H 10.974780 6.969642 4.762681 5.188528 7.113229 45 H 4.582564 6.843817 5.922730 7.083098 6.687650 46 H 4.600573 5.566147 4.424491 5.963715 3.823696 47 H 2.673619 8.956553 7.701471 9.117134 8.181568 48 H 2.675608 8.044564 6.640971 8.301180 6.083935 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136409 4.685589 2.431616 0.000000 40 H 4.968736 6.161683 6.061821 4.950633 0.000000 41 H 4.505101 6.273831 4.788154 2.502344 4.298725 42 H 6.416382 7.182852 4.510510 5.360220 4.660052 43 H 6.816811 5.595018 6.660496 8.341607 9.345369 44 H 7.260882 8.336726 3.672704 4.689561 7.132965 45 H 7.995279 6.722475 7.465086 9.317529 11.187420 46 H 5.528217 4.943662 4.332800 5.999796 9.475940 47 H 9.728075 8.523244 8.816521 10.754362 13.287978 48 H 7.844799 7.220404 6.403093 8.068150 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480482 7.601266 0.000000 44 H 5.831086 4.164493 9.289956 0.000000 45 H 11.663238 9.220867 2.266871 10.095219 0.000000 46 H 8.473804 7.927322 4.788890 7.359036 4.295808 47 H 13.209493 11.097354 4.713985 11.244239 2.455381 48 H 10.516990 10.071904 6.344091 8.886244 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705577815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000000729 -0.000000854 2 9 0.000000115 -0.000001118 -0.000000296 3 9 -0.000000053 0.000000409 -0.000000036 4 8 -0.000000069 0.000000578 0.000000221 5 7 -0.000000088 -0.000000812 0.000001503 6 7 -0.000000040 0.000000306 -0.000000532 7 7 0.000000142 0.000000444 0.000001892 8 7 0.000000348 -0.000000296 0.000002497 9 7 -0.000000200 0.000001277 -0.000000025 10 6 0.000000012 -0.000000065 0.000000134 11 6 0.000000116 -0.000000211 -0.000000659 12 6 0.000000089 -0.000000712 0.000000606 13 6 -0.000000031 0.000000122 -0.000000112 14 6 0.000000081 0.000000393 -0.000001322 15 6 0.000000264 -0.000001020 -0.000000801 16 6 -0.000000002 -0.000000437 -0.000000069 17 6 -0.000000082 0.000000769 0.000000211 18 6 0.000000007 -0.000000270 -0.000000767 19 6 0.000000141 -0.000000367 -0.000000081 20 6 -0.000000156 0.000000892 0.000000143 21 6 -0.000000162 -0.000000913 0.000001417 22 6 0.000000331 -0.000001649 -0.000000870 23 6 -0.000000033 0.000000343 -0.000000094 24 6 0.000000075 -0.000000014 -0.000000510 25 6 -0.000000940 -0.000000024 0.000001917 26 6 0.000000147 -0.000000450 -0.000000621 27 6 -0.000000045 0.000000650 -0.000000369 28 6 0.000000036 -0.000000095 -0.000000407 29 6 -0.000000153 0.000000930 -0.000000187 30 6 -0.000000120 0.000000643 -0.000000321 31 6 -0.000000017 0.000000997 -0.000000174 32 1 0.000000210 -0.000000562 -0.000000921 33 1 0.000000071 -0.000000657 0.000000641 34 1 0.000000140 -0.000001139 0.000000361 35 1 -0.000000033 0.000000874 -0.000001078 36 1 0.000000046 0.000000632 -0.000001264 37 1 0.000000102 0.000000310 -0.000001791 38 1 -0.000000203 0.000000646 0.000000778 39 1 -0.000000168 0.000001224 0.000000262 40 1 0.000000118 -0.000000809 -0.000000299 41 1 -0.000000216 0.000001412 0.000000228 42 1 0.000000095 -0.000001387 0.000001460 43 1 0.000000347 -0.000001636 -0.000000865 44 1 -0.000000254 0.000000479 0.000002654 45 1 0.000000194 -0.000000986 -0.000000797 46 1 -0.000000084 0.000000867 -0.000000214 47 1 0.000000113 -0.000000346 -0.000000579 48 1 -0.000000200 0.000001509 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000083 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= 1.05D-11 DEPred=-1.25D-11 R=-8.34D-01 Trust test=-8.34D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.48532262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00002 -0.00002 0.00648 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00002 0.00002 -0.00445 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13256 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 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0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.120247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730740 2.573134 2 9 0 -3.567919 -1.090234 1.752929 3 9 0 -7.014348 -1.105421 -1.411760 4 8 0 -0.869918 0.259119 -1.274026 5 7 0 -2.106306 2.040714 0.703487 6 7 0 1.543501 -1.027867 0.242232 7 7 0 -1.797461 2.734074 -0.414080 8 7 0 -3.462432 3.760853 0.708609 9 7 0 8.630859 0.988194 -1.660700 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890258 -1.574981 0.260687 12 6 0 -1.417048 0.802579 1.005377 13 6 0 -3.035683 -0.462141 -0.472678 14 6 0 -0.804276 -2.529805 -0.933121 15 6 0 0.472516 -1.397059 0.874954 16 6 0 -3.968322 -0.881653 0.476788 17 6 0 -3.517373 -0.273629 -1.770358 18 6 0 2.644711 -0.978636 1.067316 19 6 0 -5.305813 -1.104431 0.193775 20 6 0 -4.851175 -0.484626 -2.105999 21 6 0 -3.101088 2.664938 1.355276 22 6 0 2.396620 -1.327558 2.372467 23 6 0 -5.725535 -0.896825 -1.112148 24 6 0 3.938126 -0.566811 0.502323 25 6 0 -2.640846 3.753587 -0.366378 26 6 0 5.121909 -0.608969 1.254158 27 6 0 3.997755 -0.117109 -0.824975 28 6 0 6.328515 -0.209922 0.703457 29 6 0 5.199922 0.283623 -1.386357 30 6 0 6.375434 0.240839 -0.624071 31 6 0 7.618766 0.652826 -1.196240 32 1 0 -1.537150 -2.017067 1.025084 33 1 0 -0.355837 1.022705 1.147675 34 1 0 -1.831615 0.413281 1.935268 35 1 0 -0.144039 -2.117015 -1.697070 36 1 0 -1.793258 -2.690969 -1.369768 37 1 0 -0.407321 -3.496454 -0.612093 38 1 0 -1.048429 1.217793 -1.335572 39 1 0 -2.809545 0.040320 -2.529203 40 1 0 -5.992642 -1.428036 0.966594 41 1 0 -5.212717 -0.335071 -3.117054 42 1 0 -3.517940 2.295149 2.281821 43 1 0 3.079459 -1.364568 3.209116 44 1 0 -2.653864 4.514883 -1.134194 45 1 0 5.107753 -0.963775 2.279577 46 1 0 3.082843 -0.086524 -1.406089 47 1 0 7.238766 -0.247402 1.292420 48 1 0 5.236083 0.631653 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679034 0.000000 4 O 4.622009 4.273456 6.295630 0.000000 5 N 5.083332 3.611160 6.201718 2.934841 0.000000 6 N 2.562674 5.330357 8.716563 3.127293 4.790619 7 N 5.942557 4.738754 6.553854 2.779433 1.350959 8 N 7.164012 4.963344 6.386915 4.786869 2.190430 9 N 9.355745 12.836779 15.786630 9.536552 11.044631 10 C 3.867710 2.900775 5.673228 1.404074 2.478236 11 C 2.835579 3.103487 6.365692 2.391585 3.840324 12 C 3.680096 2.961051 6.388488 2.406321 1.448858 13 C 5.016750 2.372994 4.138291 2.419280 2.917428 14 C 3.915051 4.113994 6.389284 2.810449 5.026272 15 C 1.751724 4.146093 7.833724 3.027073 4.300930 16 C 5.226464 1.353649 3.590956 3.737221 3.472567 17 C 6.256459 3.617036 3.612381 2.745758 3.669768 18 C 2.539318 6.251343 9.972928 4.400742 5.641011 19 C 6.530435 2.334832 2.344533 4.867327 4.515372 20 C 7.399077 4.111548 2.355137 4.134700 4.669567 21 C 5.965337 3.804915 6.098007 4.204677 1.343158 22 C 1.713465 6.001323 10.145740 5.146331 5.865756 23 C 7.491584 3.591850 1.339521 4.993940 5.002448 24 C 3.981114 7.627496 11.131509 5.191807 6.585956 25 C 7.083198 5.367824 6.620445 4.021358 2.089086 26 C 4.708440 8.717424 12.435526 6.561042 7.718234 27 C 4.974111 8.051831 11.071923 4.902799 6.652214 28 C 6.082935 9.990783 13.539130 7.479831 8.729923 29 C 6.292521 9.413693 12.293025 6.070928 7.799729 30 C 6.769716 10.309809 13.480324 7.274469 8.771652 31 C 8.195135 11.699478 14.739942 8.498165 10.005610 32 H 2.771163 2.347935 6.063746 3.303351 4.110103 33 H 3.289637 3.892084 7.444152 2.590748 2.073111 34 H 3.410923 2.304030 6.353721 3.353833 2.059436 35 H 4.378515 4.967869 6.950243 2.520293 5.186509 36 H 4.785723 3.932304 5.456694 3.092692 5.175443 37 H 3.819368 4.623051 7.071726 3.841416 5.939488 38 H 5.213681 4.605829 6.402759 0.977092 2.440095 39 H 6.464820 4.493321 4.499085 2.320667 3.866058 40 H 6.931584 2.571326 2.608550 5.840306 5.215847 41 H 8.354726 5.195418 2.597564 4.754968 5.467237 42 H 5.869554 3.426813 6.118111 4.878676 2.132741 43 H 2.448618 6.810534 11.104260 6.191325 6.690761 44 H 8.018322 6.370896 7.118895 4.616659 3.130240 45 H 4.440945 8.692561 12.672464 7.060886 7.972055 46 H 4.900068 7.430980 10.148470 3.970041 5.991888 47 H 6.784564 10.849280 14.532723 8.520209 9.639123 48 H 7.115455 9.891050 12.413444 6.222539 8.100033 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610275 10.646690 12.631269 0.000000 10 C 3.225517 2.977056 4.497123 10.368723 0.000000 11 C 2.494566 4.454917 5.940357 10.045559 1.562417 12 C 3.563394 2.426983 3.608747 10.397252 1.547147 13 C 4.669054 3.428180 4.405818 11.816220 1.535060 14 C 3.024786 5.381844 7.023777 10.095913 2.552082 15 C 1.297555 4.886784 6.489649 8.870036 2.556954 16 C 5.518748 4.310425 4.675738 12.915283 2.578405 17 C 5.498349 3.720735 4.735540 12.214080 2.547520 18 C 1.376898 5.975921 7.738774 6.866182 4.436942 19 C 6.849913 5.235661 5.228202 14.214393 3.868260 20 C 6.833826 4.748452 5.279651 13.569551 3.843523 21 C 6.037207 2.198827 1.322792 12.228906 3.601931 22 C 2.314201 6.469313 7.936551 7.777844 4.815225 23 C 7.395296 5.394488 5.489149 14.490005 4.333707 24 C 2.452437 6.680763 8.575517 5.396151 5.542291 25 C 6.382904 1.324002 1.353016 11.677928 4.126075 26 C 3.742255 7.863627 9.647999 4.833224 6.833441 27 C 2.826972 6.471677 8.546629 4.835885 5.595198 28 C 4.876281 8.714785 10.565497 3.510770 7.929391 29 C 4.212092 7.477526 9.566420 3.513262 6.886460 30 C 5.070274 8.547311 10.533288 2.592311 7.958396 31 C 6.465507 9.675159 11.665386 1.162981 9.275068 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938053 2.728762 4.164273 9.415352 2.158745 34 H 4.041619 3.302527 3.920523 11.078125 2.193748 35 H 2.791939 5.283269 7.165776 9.308193 2.826726 36 H 4.061824 5.508580 6.980817 11.058168 2.766535 37 H 3.260291 6.386797 7.984138 10.143980 3.501834 38 H 3.774990 1.925956 4.058724 9.687467 1.934129 39 H 5.269808 3.571327 4.975144 11.512410 2.705359 40 H 7.581443 6.068688 5.778675 15.052827 4.731482 41 H 7.577021 5.328198 5.871608 13.982724 4.713250 42 H 6.389095 3.228093 2.150898 12.839194 4.010022 43 H 3.357817 7.328763 8.678642 7.750395 5.835050 44 H 7.087630 2.103157 2.149015 11.834683 4.960986 45 H 4.105944 8.283227 9.911515 5.634558 7.129676 46 H 2.443904 5.723393 7.881300 5.656883 4.807903 47 H 5.843635 9.667199 11.442141 3.490778 8.910934 48 H 4.841597 7.608405 9.757173 3.495431 7.210183 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486453 0.000000 16 C 3.162575 3.102425 1.395454 3.836070 4.488342 17 C 3.566566 3.643390 1.396974 3.626595 4.917213 18 C 3.674545 4.435589 5.908064 4.278245 2.220476 19 C 4.441060 4.406572 2.451568 4.854422 5.825695 20 C 4.741195 4.809447 2.442182 4.683566 6.169302 21 C 4.905385 2.535113 3.622749 6.123516 5.431497 22 C 3.914639 4.577170 6.193038 4.755843 2.439170 23 C 5.071930 5.092636 2.798781 5.188204 6.527989 24 C 4.938430 5.550332 7.042414 5.329561 3.583102 25 C 5.643705 3.476757 4.235512 6.570784 6.145167 26 C 6.169790 6.694200 8.339654 6.602535 4.730934 27 C 5.215048 5.789310 7.050703 5.375156 4.117686 28 C 7.360035 7.817293 9.441139 7.677041 5.977577 29 C 6.577040 7.055069 8.319625 6.646141 5.503325 30 C 7.541239 7.980817 9.438550 7.701963 6.306682 31 C 8.915675 9.301370 10.737038 9.008108 7.717562 32 H 1.094629 2.822271 2.628058 2.152806 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572120 34 H 2.764699 1.090007 2.830962 4.236134 3.116185 35 H 2.164129 4.177056 3.549556 1.090838 2.741128 36 H 2.172377 4.241194 2.704823 1.093032 3.441906 37 H 2.164955 4.702918 4.016812 1.093180 2.718985 38 H 3.220659 2.405894 2.741522 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629617 4.942293 40 H 5.153079 5.090501 3.427545 5.633999 6.465881 41 H 5.624070 5.718023 3.427586 5.387093 7.027504 42 H 5.095841 2.875903 3.927147 6.401562 5.615640 43 H 4.949360 5.456333 7.194786 5.796491 3.499361 44 H 6.491720 4.459672 5.035291 7.286222 6.982978 45 H 6.358115 6.878708 8.610580 6.908398 4.862728 46 H 4.558419 5.182152 6.200702 4.615520 3.706005 47 H 8.301083 8.723989 10.427176 8.651759 6.875910 48 H 7.039285 7.482030 8.566478 6.976511 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755282 4.310226 6.809754 4.518632 4.996296 22 C 6.656193 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799712 1.470285 9.264699 9.168528 25 C 4.894749 4.354070 7.237853 5.569216 5.086678 26 C 9.127483 9.159549 2.511588 10.493201 10.524662 27 C 8.107866 7.575975 2.480669 9.411112 8.948724 28 C 10.321213 10.152110 3.780704 11.679790 11.530567 29 C 9.427930 8.743524 3.760706 10.714195 10.106069 30 C 10.462560 9.972276 4.273898 11.786864 11.347210 31 C 11.807381 11.189349 5.703208 13.117349 12.554716 32 H 2.738684 3.843873 4.309069 3.965703 4.809867 33 H 4.138444 4.493407 3.607646 5.471462 5.750348 34 H 2.893015 4.128594 4.767417 4.172086 5.124043 35 H 4.569127 3.844845 4.088381 5.589681 4.998904 36 H 3.378505 2.996094 5.344814 4.159304 3.841984 37 H 4.550118 4.626079 4.298223 5.510573 5.572315 38 H 4.027170 2.917030 4.923154 5.084973 4.237059 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797788 7.083146 4.371908 5.362614 43 H 7.574301 8.336877 2.219293 8.914749 9.587476 44 H 5.783222 4.907157 7.943569 6.353977 5.546861 45 H 9.253751 9.553590 2.745246 10.621333 10.892341 46 H 7.341416 6.612908 2.665625 8.600305 7.974773 47 H 11.254615 11.183731 4.657330 12.621727 12.560741 48 H 9.765440 8.823600 4.628496 10.997383 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870188 0.000000 23 C 5.065773 8.848586 0.000000 24 C 7.792449 2.540160 9.803151 0.000000 25 C 2.088318 7.661290 5.630081 7.918545 0.000000 26 C 8.851348 3.032191 11.106273 1.402987 9.050878 27 C 7.930123 3.775242 9.758729 1.402679 7.698287 28 C 9.879630 4.415258 12.209356 2.425239 9.864248 29 C 9.060572 4.958141 10.992463 2.425382 8.634735 30 C 9.979906 5.222075 12.164126 2.803843 9.679830 31 C 11.201522 6.627850 13.434242 4.233172 10.750025 32 H 4.947332 4.214903 4.833765 5.688160 6.037777 33 H 3.205687 3.820977 6.133927 4.623976 3.869282 34 H 2.649134 4.593434 5.115246 6.025265 4.136433 35 H 6.397501 4.862028 5.743179 4.889226 6.516805 36 H 6.149961 5.780856 4.329911 6.392616 6.577044 37 H 7.006401 4.633982 5.940667 5.357951 7.590263 38 H 3.680801 5.665397 5.137787 5.606103 3.147282 39 H 4.697104 7.280220 3.374801 7.422251 4.300538 40 H 5.026390 8.506838 2.162106 9.978848 6.313523 41 H 5.784528 9.435141 2.144341 9.843349 5.558585 42 H 1.081200 6.936443 5.155696 8.182319 3.147902 43 H 7.607418 1.080565 9.819371 2.949653 8.467677 44 H 3.133651 8.481637 6.222718 8.482696 1.081334 45 H 9.022580 2.737007 11.352022 2.164310 9.449623 46 H 7.310039 4.035908 8.850453 2.145746 6.970514 47 H 10.742358 5.077363 13.201395 3.408886 10.787320 48 H 9.372560 5.899550 11.143892 3.409092 8.716789 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516405 8.392070 33 H 5.716589 4.913683 6.811553 6.150936 7.004313 34 H 7.061189 6.471616 8.276077 7.777693 8.598582 35 H 6.222069 4.681306 7.161946 5.866644 7.015293 36 H 7.683700 6.360612 8.741685 7.599542 8.710861 37 H 6.510978 5.556076 7.609431 6.806587 7.744241 38 H 6.936629 5.244677 7.785583 6.318001 7.521596 39 H 8.811546 7.019153 9.696228 8.094247 9.382621 40 H 11.148399 10.234074 12.384020 11.564585 12.581124 41 H 11.224393 9.493889 12.157796 10.573605 11.867261 42 H 9.172621 8.482738 10.281988 9.669688 10.513955 43 H 2.926498 4.321263 4.262382 5.322713 5.304159 44 H 9.613570 8.111412 10.314256 8.924634 10.002795 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263547 0.000000 34 H 9.958585 2.611844 1.780343 0.000000 35 H 8.257359 3.059554 4.242083 4.737530 0.000000 36 H 9.989859 2.501011 4.711165 4.534436 1.776647 37 H 9.054050 2.479002 4.849972 4.878902 1.774639 38 H 8.686706 4.034335 2.585393 3.458181 3.474125 39 H 10.530984 4.299393 4.528266 4.585515 3.528662 40 H 13.938374 4.494640 6.149187 4.652196 6.463432 41 H 13.012011 5.787592 6.604601 6.125181 5.557264 42 H 11.782205 4.908984 3.592255 2.550533 6.832420 43 H 6.639454 5.148672 4.663676 5.376066 5.918427 44 H 10.974801 6.969641 4.762684 5.188529 7.113235 45 H 4.582564 6.843822 5.922678 7.083054 6.687675 46 H 4.600573 5.566142 4.424547 5.963755 3.823654 47 H 2.673619 8.956555 7.701436 9.117103 8.181584 48 H 2.675608 8.044559 6.641015 8.301214 6.083903 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136410 4.685590 2.431610 0.000000 40 H 4.968744 6.161689 6.061817 4.950633 0.000000 41 H 4.505104 6.273835 4.788148 2.502344 4.298725 42 H 6.416386 7.182851 4.510511 5.360226 4.660052 43 H 6.816810 5.595017 6.660498 8.341605 9.345371 44 H 7.260884 8.336729 3.672707 4.689563 7.132954 45 H 7.995303 6.722518 7.465059 9.317519 11.187414 46 H 5.528184 4.943612 4.332854 5.999809 9.475954 47 H 9.728090 8.523271 8.816504 10.754355 13.287973 48 H 7.844771 7.220363 6.403137 8.068162 11.905894 41 42 43 44 45 41 H 0.000000 42 H 6.240046 0.000000 43 H 10.480481 7.601255 0.000000 44 H 5.831081 4.164493 9.289956 0.000000 45 H 11.663232 9.220800 2.266859 10.095158 0.000000 46 H 8.473812 7.927382 4.788897 7.359122 4.295808 47 H 13.209488 11.097306 4.713981 11.244196 2.455380 48 H 10.516998 10.071959 6.344097 8.886331 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707190846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3663 2999. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000609 -0.000002276 -0.000001041 2 9 0.000000254 -0.000001097 -0.000000271 3 9 -0.000000055 0.000000431 -0.000000056 4 8 -0.000000169 0.000000691 0.000000284 5 7 -0.000000056 -0.000000080 0.000001091 6 7 0.000000183 -0.000000648 -0.000000706 7 7 -0.000000508 -0.000000319 0.000001131 8 7 -0.000000748 -0.000001009 0.000001987 9 7 -0.000000168 0.000001265 -0.000000023 10 6 -0.000000018 0.000000078 -0.000000103 11 6 0.000000081 -0.000000177 -0.000000811 12 6 -0.000000045 -0.000000487 0.000000511 13 6 0.000000004 0.000000075 0.000000245 14 6 0.000000002 0.000000554 -0.000001115 15 6 -0.000000081 0.000000420 -0.000000645 16 6 0.000000179 -0.000000469 -0.000000247 17 6 -0.000000161 0.000000778 0.000000065 18 6 0.000000295 -0.000000707 -0.000000558 19 6 -0.000000043 -0.000000346 -0.000000281 20 6 -0.000000092 0.000000886 0.000000113 21 6 0.000000114 -0.000000674 0.000002056 22 6 0.000000074 -0.000000437 -0.000000739 23 6 -0.000000057 0.000000276 0.000000093 24 6 0.000000036 -0.000000208 -0.000000569 25 6 0.000000754 0.000000256 0.000002817 26 6 0.000000040 -0.000000416 -0.000000665 27 6 -0.000000089 0.000000551 -0.000000146 28 6 0.000000088 -0.000000088 -0.000000602 29 6 -0.000000113 0.000001034 -0.000000175 30 6 -0.000000071 0.000000552 -0.000000154 31 6 -0.000000055 0.000001047 -0.000000186 32 1 0.000000087 -0.000000726 -0.000000920 33 1 -0.000000016 -0.000000593 0.000000594 34 1 0.000000073 -0.000001110 0.000000464 35 1 -0.000000015 0.000000911 -0.000001058 36 1 -0.000000007 0.000000648 -0.000001257 37 1 0.000000137 0.000000286 -0.000001786 38 1 -0.000000077 0.000000695 0.000000767 39 1 -0.000000203 0.000001193 0.000000274 40 1 0.000000153 -0.000000796 -0.000000281 41 1 -0.000000197 0.000001413 0.000000255 42 1 -0.000000005 -0.000001419 0.000001613 43 1 0.000000214 -0.000001491 -0.000000929 44 1 -0.000000333 0.000000439 0.000002635 45 1 0.000000215 -0.000000984 -0.000000862 46 1 -0.000000123 0.000000903 -0.000000223 47 1 0.000000101 -0.000000365 -0.000000619 48 1 -0.000000188 0.000001542 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002817 RMS 0.000000751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000116 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= 3.41D-11 DEPred=-3.12D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.12421963D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Quartic linear search produced a step of -0.75596. Iteration 1 RMS(Cart)= 0.00003815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.110774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730722 2.573147 2 9 0 -3.567920 -1.090232 1.752931 3 9 0 -7.014344 -1.105434 -1.411764 4 8 0 -0.869915 0.259113 -1.274023 5 7 0 -2.106310 2.040718 0.703475 6 7 0 1.543502 -1.027872 0.242238 7 7 0 -1.797459 2.734072 -0.414094 8 7 0 -3.462436 3.760857 0.708582 9 7 0 8.630855 0.988199 -1.660702 10 6 0 -1.555183 -0.221018 -0.146502 11 6 0 -0.890258 -1.574979 0.260699 12 6 0 -1.417053 0.802585 1.005375 13 6 0 -3.035682 -0.462145 -0.472677 14 6 0 -0.804277 -2.529811 -0.933102 15 6 0 0.472516 -1.397053 0.874964 16 6 0 -3.968321 -0.881656 0.476789 17 6 0 -3.517370 -0.273638 -1.770358 18 6 0 2.644712 -0.978632 1.067320 19 6 0 -5.305812 -1.104437 0.193773 20 6 0 -4.851170 -0.484639 -2.106001 21 6 0 -3.101094 2.664946 1.355257 22 6 0 2.396621 -1.327536 2.372476 23 6 0 -5.725532 -0.896836 -1.112151 24 6 0 3.938127 -0.566812 0.502324 25 6 0 -2.640843 3.753586 -0.366400 26 6 0 5.121923 -0.609041 1.254134 27 6 0 3.997741 -0.117042 -0.824951 28 6 0 6.328528 -0.209992 0.703432 29 6 0 5.199907 0.283692 -1.386334 30 6 0 6.375433 0.240841 -0.624072 31 6 0 7.618764 0.652830 -1.196242 32 1 0 -1.537150 -2.017060 1.025100 33 1 0 -0.355842 1.022712 1.147676 34 1 0 -1.831624 0.413292 1.935267 35 1 0 -0.144043 -2.117023 -1.697056 36 1 0 -1.793260 -2.690981 -1.369746 37 1 0 -0.407317 -3.496456 -0.612070 38 1 0 -1.048423 1.217787 -1.335573 39 1 0 -2.809541 0.040309 -2.529203 40 1 0 -5.992641 -1.428040 0.966593 41 1 0 -5.212711 -0.335087 -3.117057 42 1 0 -3.517951 2.295162 2.281801 43 1 0 3.079459 -1.364527 3.209128 44 1 0 -2.653857 4.514878 -1.134220 45 1 0 5.107777 -0.963909 2.279532 46 1 0 3.082820 -0.086405 -1.406048 47 1 0 7.238790 -0.247527 1.292375 48 1 0 5.236058 0.631777 -2.413266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083334 3.611164 6.201718 2.934840 0.000000 6 N 2.562674 5.330358 8.716563 3.127293 4.790628 7 N 5.942555 4.738758 6.553857 2.779431 1.350959 8 N 7.164015 4.963351 6.386917 4.786867 2.190430 9 N 9.355744 12.836779 15.786625 9.536546 11.044630 10 C 3.867710 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365692 2.391585 3.840325 12 C 3.680097 2.961051 6.388487 2.406321 1.448859 13 C 5.016752 2.372994 4.138292 2.419280 2.917428 14 C 3.915052 4.113986 6.389279 2.810451 5.026271 15 C 1.751724 4.146093 7.833724 3.027070 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256461 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251345 9.972928 4.400739 5.641017 19 C 6.530439 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965341 3.804922 6.098007 4.204676 1.343158 22 C 1.713465 6.001325 10.145741 5.146326 5.865755 23 C 7.491588 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627498 11.131508 5.191804 6.585962 25 C 7.083197 5.367831 6.620452 4.021356 2.089085 26 C 4.708440 8.717437 12.435529 6.561051 7.718277 27 C 4.974109 8.051820 11.071914 4.902778 6.652177 28 C 6.082935 9.990793 13.539132 7.479837 8.729959 29 C 6.292519 9.413684 12.293016 6.070910 7.799696 30 C 6.769715 10.309809 13.480320 7.274464 8.771653 31 C 8.195134 11.699478 14.739938 8.498160 10.005609 32 H 2.771164 2.347930 6.063747 3.303352 4.110103 33 H 3.289636 3.892083 7.444151 2.590749 2.073110 34 H 3.410930 2.304030 6.353718 3.353833 2.059436 35 H 4.378518 4.967861 6.950233 2.520292 5.186507 36 H 4.785724 3.932293 5.456688 3.092699 5.175444 37 H 3.819368 4.623046 7.071725 3.841416 5.939489 38 H 5.213678 4.605831 6.402763 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320668 3.866055 40 H 6.931587 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869561 3.426819 6.118108 4.878676 2.132741 43 H 2.448619 6.810536 11.104262 6.191317 6.690754 44 H 8.018320 6.370903 7.118903 4.616658 3.130240 45 H 4.440944 8.692582 12.672471 7.060902 7.972126 46 H 4.900066 7.430959 10.148456 3.970003 5.991812 47 H 6.784565 10.849297 14.532729 8.520222 9.639179 48 H 7.115453 9.891033 12.413430 6.222512 8.099973 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943257 2.255401 0.000000 9 N 7.610276 10.646682 12.631264 0.000000 10 C 3.225520 2.977056 4.497123 10.368721 0.000000 11 C 2.494565 4.454916 5.940357 10.045560 1.562417 12 C 3.563403 2.426982 3.608746 10.397254 1.547147 13 C 4.669055 3.428182 4.405818 11.816217 1.535060 14 C 3.024783 5.381843 7.023776 10.095916 2.552082 15 C 1.297555 4.886783 6.489650 8.870036 2.556954 16 C 5.518749 4.310429 4.675743 12.915280 2.578404 17 C 5.498349 3.720734 4.735537 12.214075 2.547520 18 C 1.376899 5.975922 7.738780 6.866181 4.436943 19 C 6.849913 5.235665 5.228207 14.214390 3.868260 20 C 6.833825 4.748453 5.279649 13.569545 3.843523 21 C 6.037217 2.198828 1.322792 12.228905 3.601931 22 C 2.314201 6.469307 7.936550 7.777843 4.815224 23 C 7.395295 5.394491 5.489150 14.490001 4.333707 24 C 2.452437 6.680764 8.575523 5.396151 5.542292 25 C 6.382909 1.324002 1.353016 11.677917 4.126075 26 C 3.742252 7.863665 9.648049 4.833224 6.833453 27 C 2.826976 6.471631 8.546582 4.835885 5.595183 28 C 4.876279 8.714817 10.565540 3.510769 7.929401 29 C 4.212095 7.477482 9.566375 3.513263 6.886447 30 C 5.070274 8.547307 10.533287 2.592311 7.958395 31 C 6.465507 9.675152 11.665383 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144468 33 H 2.938065 2.728761 4.164272 9.415355 2.158745 34 H 4.041630 3.302527 3.920523 11.078131 2.193748 35 H 2.791938 5.283266 7.165772 9.308199 2.826724 36 H 4.061822 5.508583 6.980817 11.058173 2.766536 37 H 3.260283 6.386796 7.984138 10.143980 3.501834 38 H 3.774990 1.925954 4.058723 9.687458 1.934130 39 H 5.269808 3.571324 4.975138 11.512404 2.705360 40 H 7.581443 6.068692 5.778682 15.052825 4.731482 41 H 7.577020 5.328198 5.871604 13.982717 4.713250 42 H 6.389106 3.228093 2.150899 12.839197 4.010022 43 H 3.357817 7.328750 8.678634 7.750391 5.835047 44 H 7.087633 2.103157 2.149015 11.834669 4.960986 45 H 4.105937 8.283295 9.911602 5.634559 7.129696 46 H 2.443911 5.723302 7.881209 5.656883 4.807873 47 H 5.843632 9.667252 11.442211 3.490778 8.910950 48 H 4.841601 7.608331 9.757093 3.495431 7.210162 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902737 3.872679 2.486453 0.000000 16 C 3.162572 3.102425 1.395453 3.836063 4.488342 17 C 3.566567 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854416 5.825694 20 C 4.741196 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431501 22 C 3.914640 4.577171 6.193037 4.755845 2.439171 23 C 5.071929 5.092635 2.798781 5.188200 6.527989 24 C 4.938429 5.550339 7.042414 5.329560 3.583102 25 C 5.643705 3.476756 4.235515 6.570784 6.145166 26 C 6.169786 6.694234 8.339662 6.602515 4.730932 27 C 5.215051 5.789284 7.050691 5.375177 4.117688 28 C 7.360032 7.817321 9.441146 7.677025 5.977576 29 C 6.577043 7.055047 8.319613 6.646160 5.503326 30 C 7.541239 7.980820 9.438548 7.701964 6.306682 31 C 8.915675 9.301373 10.737035 9.008111 7.717562 32 H 1.094629 2.822270 2.628059 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141395 2.572122 34 H 2.764700 1.090007 2.830961 4.236134 3.116191 35 H 2.164129 4.177056 3.549549 1.090838 2.741129 36 H 2.172377 4.241195 2.704821 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777046 3.746615 39 H 3.751847 3.874704 2.129061 3.629619 4.942293 40 H 5.153076 5.090501 3.427544 5.633992 6.465881 41 H 5.624070 5.718021 3.427586 5.387092 7.027504 42 H 5.095842 2.875903 3.927146 6.401561 5.615644 43 H 4.949361 5.456329 7.194785 5.796496 3.499361 44 H 6.491721 4.459672 5.035294 7.286222 6.982976 45 H 6.358107 6.878764 8.610595 6.908361 4.862723 46 H 4.558425 5.182096 6.200679 4.615564 3.706008 47 H 8.301079 8.724032 10.427188 8.651734 6.875908 48 H 7.039290 7.481990 8.566460 6.976544 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820608 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154891 2.424832 0.000000 21 C 3.755286 4.310224 6.809762 4.518636 4.996294 22 C 6.656195 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264699 9.168525 25 C 4.894756 4.354071 7.237854 5.569223 5.086680 26 C 9.127492 9.159554 2.511587 10.493209 10.524665 27 C 8.107855 7.575963 2.480669 9.411103 8.948713 28 C 10.321221 10.152113 3.780704 11.679796 11.530568 29 C 9.427920 8.743512 3.760706 10.714185 10.106058 30 C 10.462559 9.972272 4.273897 11.786862 11.347205 31 C 11.807379 11.189344 5.703207 13.117346 12.554710 32 H 2.738683 3.843876 4.309070 3.965703 4.809869 33 H 4.138443 4.493407 3.607654 5.471462 5.750347 34 H 2.893013 4.128592 4.767428 4.172084 5.124040 35 H 4.569117 3.844838 4.088382 5.589671 4.998896 36 H 3.378497 2.996097 5.344813 4.159295 3.841983 37 H 4.550114 4.626080 4.298217 5.510570 5.572315 38 H 4.027173 2.917034 4.923150 5.084977 4.237063 39 H 3.350937 1.084173 6.612269 3.867352 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681450 4.797784 7.083157 4.371908 5.362609 43 H 7.574302 8.336875 2.219292 8.914751 9.587475 44 H 5.783229 4.907159 7.943568 6.353985 5.546865 45 H 9.253767 9.553599 2.745244 10.621345 10.892348 46 H 7.341395 6.612887 2.665625 8.600288 7.974755 47 H 11.254628 11.183738 4.657329 12.621737 12.560745 48 H 9.765423 8.823582 4.628496 10.997368 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792457 2.540159 9.803150 0.000000 25 C 2.088318 7.661285 5.630087 7.918546 0.000000 26 C 8.851396 3.032193 11.106277 1.402987 9.050921 27 C 7.930084 3.775238 9.758720 1.402678 7.698236 28 C 9.879672 4.415258 12.209359 2.425239 9.864284 29 C 9.060536 4.958137 10.992454 2.425382 8.634685 30 C 9.979909 5.222073 12.164123 2.803842 9.679824 31 C 11.201522 6.627848 13.434238 4.233172 10.750016 32 H 4.947333 4.214904 4.833766 5.688160 6.037778 33 H 3.205687 3.820976 6.133926 4.623985 3.869279 34 H 2.649134 4.593439 5.115243 6.025276 4.136432 35 H 6.397498 4.862032 5.743169 4.889227 6.516802 36 H 6.149961 5.780857 4.329905 6.392615 6.577047 37 H 7.006402 4.633983 5.940666 5.357944 7.590263 38 H 3.680801 5.665389 5.137791 5.606099 3.147281 39 H 4.697100 7.280218 3.374801 7.422248 4.300535 40 H 5.026394 8.506840 2.162106 9.978848 6.313531 41 H 5.784524 9.435140 2.144341 9.843345 5.558586 42 H 1.081201 6.936448 5.155693 8.182330 3.147902 43 H 7.607413 1.080566 9.819371 2.949652 8.467664 44 H 3.133650 8.481630 6.222726 8.482695 1.081334 45 H 9.022663 2.737011 11.352031 2.164309 9.449700 46 H 7.309960 4.035903 8.850437 2.145746 6.970417 47 H 10.742423 5.077365 13.201401 3.408886 10.787381 48 H 9.372494 5.899546 11.143878 3.409092 8.716703 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810155 6.137408 8.076995 7.516409 8.392070 33 H 5.716630 4.913654 6.811587 6.150911 7.004319 34 H 7.061226 6.471596 8.276109 7.777677 8.598589 35 H 6.222051 4.681332 7.161933 5.866667 7.015296 36 H 7.683682 6.360633 8.741671 7.599562 8.710864 37 H 6.510943 5.556104 7.609402 6.806612 7.744239 38 H 6.936645 5.244643 7.785596 6.317969 7.521589 39 H 8.811549 7.019140 9.696230 8.094235 9.382616 40 H 11.148407 10.234065 12.384026 11.564576 12.581122 41 H 11.224394 9.493878 12.157795 10.573594 11.867255 42 H 9.172672 8.482704 10.282032 9.669657 10.513961 43 H 2.926503 4.321256 4.262383 5.322706 5.304156 44 H 9.613612 8.111356 10.314291 8.924579 10.002786 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320162 3.263545 0.000000 34 H 9.958591 2.611844 1.780343 0.000000 35 H 8.257364 3.059554 4.242086 4.737530 0.000000 36 H 9.989863 2.501009 4.711168 4.534434 1.776647 37 H 9.054049 2.479003 4.849973 4.878903 1.774639 38 H 8.686698 4.034336 2.585392 3.458181 3.474123 39 H 10.530978 4.299397 4.528266 4.585513 3.528658 40 H 13.938372 4.494638 6.149185 4.652193 6.463422 41 H 13.012004 5.787594 6.604600 6.125178 5.557256 42 H 11.782209 4.908984 3.592255 2.550533 6.832418 43 H 6.639450 5.148675 4.663667 5.376067 5.918433 44 H 10.974789 6.969642 4.762682 5.188528 7.113231 45 H 4.582565 6.843813 5.922745 7.083113 6.687641 46 H 4.600573 5.566149 4.424482 5.963710 3.823707 47 H 2.673619 8.956551 7.701486 9.117148 8.181561 48 H 2.675608 8.044566 6.640971 8.301181 6.083941 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979248 4.812334 0.000000 39 H 3.136418 4.685593 2.431613 0.000000 40 H 4.968732 6.161685 6.061820 4.950633 0.000000 41 H 4.505106 6.273836 4.788152 2.502343 4.298725 42 H 6.416383 7.182852 4.510510 5.360221 4.660053 43 H 6.816814 5.595023 6.660486 8.341602 9.345373 44 H 7.260889 8.336729 3.672706 4.689560 7.132964 45 H 7.995268 6.722456 7.465091 9.317527 11.187427 46 H 5.528226 4.943673 4.332788 5.999787 9.475938 47 H 9.728067 8.523227 8.816528 10.754360 13.287984 48 H 7.844805 7.220408 6.403088 8.068143 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480479 7.601255 0.000000 44 H 5.831084 4.164493 9.289940 0.000000 45 H 11.663236 9.220886 2.266874 10.095236 0.000000 46 H 8.473796 7.927311 4.788888 7.359019 4.295808 47 H 13.209490 11.097374 4.713986 11.244258 2.455381 48 H 10.516982 10.071900 6.344089 8.886236 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707500948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3503. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2976. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000295 -0.000001510 -0.000001011 2 9 0.000000166 -0.000001112 -0.000000292 3 9 -0.000000053 0.000000408 -0.000000026 4 8 -0.000000073 0.000000626 0.000000202 5 7 -0.000000084 -0.000000401 0.000001441 6 7 0.000000220 0.000000014 -0.000000711 7 7 -0.000000249 -0.000000020 0.000001389 8 7 -0.000000339 -0.000000708 0.000002259 9 7 -0.000000120 0.000001306 -0.000000061 10 6 -0.000000064 -0.000000008 0.000000101 11 6 0.000000031 -0.000000196 -0.000000787 12 6 0.000000006 -0.000000540 0.000000602 13 6 -0.000000022 0.000000141 -0.000000148 14 6 0.000000071 0.000000446 -0.000001259 15 6 0.000000098 -0.000000402 -0.000000525 16 6 -0.000000025 -0.000000464 -0.000000088 17 6 -0.000000067 0.000000757 0.000000221 18 6 -0.000000011 -0.000000580 -0.000000719 19 6 0.000000180 -0.000000359 -0.000000060 20 6 -0.000000165 0.000000882 0.000000166 21 6 0.000000054 -0.000000949 0.000001759 22 6 0.000000273 -0.000001055 -0.000000742 23 6 -0.000000030 0.000000351 -0.000000148 24 6 0.000000110 -0.000000107 -0.000000518 25 6 0.000000037 0.000000265 0.000002376 26 6 0.000000123 -0.000000378 -0.000000564 27 6 -0.000000073 0.000000540 -0.000000376 28 6 0.000000058 -0.000000124 -0.000000422 29 6 -0.000000114 0.000000986 -0.000000174 30 6 -0.000000025 0.000000664 -0.000000350 31 6 -0.000000219 0.000000926 -0.000000078 32 1 0.000000169 -0.000000638 -0.000000935 33 1 0.000000016 -0.000000624 0.000000614 34 1 0.000000129 -0.000001132 0.000000393 35 1 -0.000000019 0.000000902 -0.000001064 36 1 0.000000037 0.000000670 -0.000001236 37 1 0.000000095 0.000000318 -0.000001764 38 1 -0.000000174 0.000000648 0.000000810 39 1 -0.000000189 0.000001193 0.000000282 40 1 0.000000106 -0.000000811 -0.000000298 41 1 -0.000000217 0.000001411 0.000000230 42 1 0.000000069 -0.000001349 0.000001485 43 1 0.000000261 -0.000001574 -0.000000925 44 1 -0.000000287 0.000000483 0.000002606 45 1 0.000000203 -0.000000952 -0.000000868 46 1 -0.000000087 0.000000892 -0.000000201 47 1 0.000000110 -0.000000354 -0.000000598 48 1 -0.000000214 0.000001521 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000037 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= -6.82D-12 DEPred=-3.11D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.04291403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 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0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.569060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730747 2.573134 2 9 0 -3.567917 -1.090232 1.752930 3 9 0 -7.014346 -1.105426 -1.411760 4 8 0 -0.869917 0.259122 -1.274024 5 7 0 -2.106310 2.040717 0.703485 6 7 0 1.543503 -1.027870 0.242233 7 7 0 -1.797465 2.734075 -0.414083 8 7 0 -3.462443 3.760850 0.708600 9 7 0 8.630860 0.988193 -1.660700 10 6 0 -1.555183 -0.221015 -0.146503 11 6 0 -0.890258 -1.574977 0.260689 12 6 0 -1.417051 0.802584 1.005378 13 6 0 -3.035682 -0.462140 -0.472677 14 6 0 -0.804277 -2.529802 -0.933118 15 6 0 0.472517 -1.397056 0.874956 16 6 0 -3.968320 -0.881653 0.476789 17 6 0 -3.517372 -0.273630 -1.770357 18 6 0 2.644713 -0.978638 1.067316 19 6 0 -5.305811 -1.104433 0.193775 20 6 0 -4.851173 -0.484630 -2.105998 21 6 0 -3.101095 2.664938 1.355271 22 6 0 2.396622 -1.327554 2.372469 23 6 0 -5.725533 -0.896828 -1.112148 24 6 0 3.938128 -0.566814 0.502323 25 6 0 -2.640850 3.753588 -0.366382 26 6 0 5.121913 -0.608984 1.254153 27 6 0 3.997755 -0.117101 -0.824971 28 6 0 6.328519 -0.209937 0.703452 29 6 0 5.199921 0.283633 -1.386353 30 6 0 6.375436 0.240837 -0.624071 31 6 0 7.618767 0.652825 -1.196240 32 1 0 -1.537149 -2.017063 1.025087 33 1 0 -0.355840 1.022712 1.147676 34 1 0 -1.831617 0.413286 1.935269 35 1 0 -0.144039 -2.117011 -1.697067 36 1 0 -1.793259 -2.690965 -1.369765 37 1 0 -0.407321 -3.496450 -0.612090 38 1 0 -1.048428 1.217796 -1.335570 39 1 0 -2.809544 0.040318 -2.529203 40 1 0 -5.992640 -1.428038 0.966595 41 1 0 -5.212715 -0.335076 -3.117054 42 1 0 -3.517948 2.295151 2.281815 43 1 0 3.079460 -1.364560 3.209119 44 1 0 -2.653869 4.514882 -1.134200 45 1 0 5.107759 -0.963802 2.279569 46 1 0 3.082841 -0.086506 -1.406082 47 1 0 7.238773 -0.247427 1.292412 48 1 0 5.236080 0.631673 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083345 3.611159 6.201717 2.934841 0.000000 6 N 2.562673 5.330357 8.716564 3.127295 4.790627 7 N 5.942568 4.738752 6.553851 2.779431 1.350959 8 N 7.164027 4.963341 6.386907 4.786866 2.190430 9 N 9.355744 12.836778 15.786629 9.536552 11.044637 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680107 2.961049 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917427 14 C 3.915048 4.113991 6.389280 2.810448 5.026271 15 C 1.751724 4.146093 7.833724 3.027073 4.300934 16 C 5.226468 1.353649 3.590956 3.737221 3.472566 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400744 5.641019 19 C 6.530438 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965351 3.804913 6.098003 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146331 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981113 7.627496 11.131509 5.191809 6.585964 25 C 7.083210 5.367824 6.620445 4.021357 2.089085 26 C 4.708440 8.717427 12.435527 6.561045 7.718249 27 C 4.974110 8.051829 11.071922 4.902797 6.652215 28 C 6.082935 9.990785 13.539131 7.479833 8.729936 29 C 6.292520 9.413692 12.293024 6.070926 7.799730 30 C 6.769716 10.309808 13.480324 7.274470 8.771658 31 C 8.195134 11.699477 14.739942 8.498165 10.005615 32 H 2.771163 2.347933 6.063744 3.303351 4.110103 33 H 3.289651 3.892083 7.444151 2.590748 2.073110 34 H 3.410936 2.304030 6.353721 3.353833 2.059436 35 H 4.378512 4.967866 6.950238 2.520292 5.186507 36 H 4.785721 3.932300 5.456688 3.092692 5.175440 37 H 3.819362 4.623048 7.071721 3.841416 5.939488 38 H 5.213687 4.605828 6.402761 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320668 3.866058 40 H 6.931586 2.571326 2.608550 5.840306 5.215845 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426811 6.118106 4.878676 2.132741 43 H 2.448619 6.810534 11.104260 6.191324 6.690764 44 H 8.018333 6.370896 7.118894 4.616658 3.130240 45 H 4.440944 8.692565 12.672466 7.060890 7.972074 46 H 4.900067 7.430976 10.148468 3.970037 5.991881 47 H 6.784564 10.849283 14.532725 8.520213 9.639139 48 H 7.115455 9.891047 12.413442 6.222535 8.100028 6 7 8 9 10 6 N 0.000000 7 N 5.073958 0.000000 8 N 6.943258 2.255401 0.000000 9 N 7.610275 10.646695 12.631278 0.000000 10 C 3.225521 2.977055 4.497121 10.368724 0.000000 11 C 2.494566 4.454916 5.940355 10.045559 1.562417 12 C 3.563401 2.426982 3.608746 10.397256 1.547147 13 C 4.669056 3.428178 4.405813 11.816221 1.535060 14 C 3.024784 5.381841 7.023773 10.095913 2.552081 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518749 4.310423 4.675733 12.915282 2.578404 17 C 5.498350 3.720732 4.735534 12.214081 2.547520 18 C 1.376898 5.975929 7.738784 6.866182 4.436944 19 C 6.849914 5.235659 5.228196 14.214393 3.868260 20 C 6.833827 4.748449 5.279644 13.569551 3.843523 21 C 6.037216 2.198828 1.322792 12.228913 3.601930 22 C 2.314201 6.469317 7.936558 7.777844 4.815227 23 C 7.395296 5.394485 5.489141 14.490005 4.333707 24 C 2.452437 6.680771 8.575528 5.396151 5.542294 25 C 6.382911 1.324002 1.353016 11.677933 4.126074 26 C 3.742254 7.863641 9.648018 4.833224 6.833445 27 C 2.826973 6.471677 8.546630 4.835885 5.595197 28 C 4.876281 8.714799 10.565515 3.510769 7.929395 29 C 4.212093 7.477526 9.566421 3.513262 6.886459 30 C 5.070274 8.547318 10.533298 2.592311 7.958397 31 C 6.465507 9.675165 11.665396 1.162981 9.275069 32 H 3.328931 4.971146 6.098459 10.937707 2.144467 33 H 2.938063 2.728761 4.164274 9.415356 2.158745 34 H 4.041626 3.302527 3.920523 11.078129 2.193748 35 H 2.791937 5.283266 7.165772 9.308194 2.826725 36 H 4.061823 5.508576 6.980810 11.058169 2.766533 37 H 3.260287 6.386795 7.984134 10.143980 3.501833 38 H 3.774994 1.925954 4.058722 9.687468 1.934129 39 H 5.269810 3.571324 4.975138 11.512410 2.705360 40 H 7.581444 6.068686 5.778670 15.052827 4.731482 41 H 7.577022 5.328196 5.871601 13.982724 4.713250 42 H 6.389104 3.228093 2.150898 12.839202 4.010021 43 H 3.357817 7.328765 8.678647 7.750394 5.835050 44 H 7.087637 2.103157 2.149015 11.834688 4.960985 45 H 4.105943 8.283247 9.911541 5.634558 7.129681 46 H 2.443905 5.723384 7.881292 5.656883 4.807899 47 H 5.843635 9.667217 11.442165 3.490778 8.910939 48 H 4.841597 7.608399 9.757168 3.495431 7.210180 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836066 4.488342 17 C 3.566565 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435596 5.908066 4.278244 2.220476 19 C 4.441059 4.406571 2.451568 4.854418 5.825694 20 C 4.741194 4.809447 2.442182 4.683562 6.169302 21 C 4.905385 2.535113 3.622746 6.123514 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550339 7.042416 5.329560 3.583102 25 C 5.643705 3.476756 4.235511 6.570782 6.145170 26 C 6.169790 6.694211 8.339657 6.602531 4.730934 27 C 5.215048 5.789310 7.050702 5.375158 4.117686 28 C 7.360035 7.817302 9.441142 7.677038 5.977577 29 C 6.577040 7.055069 8.319624 6.646144 5.503325 30 C 7.541239 7.980821 9.438551 7.701962 6.306682 31 C 8.915675 9.301374 10.737038 9.008108 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141395 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177057 3.549553 1.090838 2.741128 36 H 2.172377 4.241193 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777044 3.746619 39 H 3.751844 3.874706 2.129061 3.629614 4.942293 40 H 5.153077 5.090500 3.427544 5.633996 6.465880 41 H 5.624069 5.718023 3.427586 5.387089 7.027504 42 H 5.095841 2.875903 3.927144 6.401560 5.615644 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035289 7.286219 6.982980 45 H 6.358114 6.878723 8.610584 6.908392 4.862727 46 H 4.558419 5.182147 6.200699 4.615525 3.706005 47 H 8.301083 8.724001 10.427179 8.651755 6.875910 48 H 7.039286 7.482027 8.566476 6.976516 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755279 4.310223 6.809763 4.518629 4.996293 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264699 9.168529 25 C 4.894749 4.354070 7.237861 5.569216 5.086677 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107865 7.575974 2.480669 9.411111 8.948723 28 C 10.321215 10.152111 3.780704 11.679792 11.530568 29 C 9.427928 8.743523 3.760706 10.714193 10.106068 30 C 10.462560 9.972277 4.273898 11.786864 11.347210 31 C 11.807381 11.189349 5.703207 13.117349 12.554716 32 H 2.738682 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893014 4.128595 4.767423 4.172086 5.124043 35 H 4.569123 3.844841 4.088380 5.589677 4.998900 36 H 3.378501 2.996089 5.344813 4.159299 3.841978 37 H 4.550114 4.626075 4.298220 5.510569 5.572310 38 H 4.027170 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681445 4.797785 7.083156 4.371903 5.362609 43 H 7.574301 8.336877 2.219293 8.914749 9.587476 44 H 5.783222 4.907156 7.943576 6.353976 5.546860 45 H 9.253755 9.553593 2.745246 10.621335 10.892343 46 H 7.341413 6.612906 2.665625 8.600303 7.974771 47 H 11.254618 11.183734 4.657330 12.621729 12.560743 48 H 9.765437 8.823598 4.628496 10.997381 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065769 8.848586 0.000000 24 C 7.792459 2.540160 9.803152 0.000000 25 C 2.088318 7.661294 5.630081 7.918553 0.000000 26 C 8.851365 3.032191 11.106274 1.402987 9.050893 27 C 7.930124 3.775241 9.758728 1.402679 7.698286 28 C 9.879646 4.415258 12.209357 2.425239 9.864262 29 C 9.060573 4.958140 10.992462 2.425382 8.634733 30 C 9.979915 5.222075 12.164126 2.803843 9.679836 31 C 11.201530 6.627849 13.434242 4.233172 10.750030 32 H 4.947331 4.214904 4.833763 5.688160 6.037777 33 H 3.205687 3.820983 6.133926 4.623985 3.869280 34 H 2.649134 4.593438 5.115246 6.025271 4.136432 35 H 6.397499 4.862029 5.743175 4.889225 6.516803 36 H 6.149956 5.780856 4.329905 6.392615 6.577040 37 H 7.006400 4.633983 5.940663 5.357949 7.590262 38 H 3.680800 5.665397 5.137788 5.606106 3.147281 39 H 4.697102 7.280221 3.374801 7.422253 4.300538 40 H 5.026386 8.506838 2.162106 9.978848 6.313523 41 H 5.784524 9.435141 2.144341 9.843350 5.558584 42 H 1.081200 6.936450 5.155691 8.182329 3.147902 43 H 7.607422 1.080565 9.819370 2.949653 8.467679 44 H 3.133651 8.481641 6.222717 8.482704 1.081334 45 H 9.022603 2.737008 11.352024 2.164310 9.449644 46 H 7.310033 4.035907 8.850451 2.145746 6.970505 47 H 10.742378 5.077364 13.201396 3.408886 10.787338 48 H 9.372555 5.899549 11.143890 3.409092 8.716781 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516406 8.392070 33 H 5.716603 4.913684 6.811564 6.150936 7.004319 34 H 7.061199 6.471616 8.276086 7.777693 8.598586 35 H 6.222066 4.681309 7.161944 5.866647 7.015292 36 H 7.683697 6.360615 8.741682 7.599544 8.710861 37 H 6.510972 5.556079 7.609426 6.806591 7.744240 38 H 6.936634 5.244675 7.785588 6.317998 7.521597 39 H 8.811548 7.019152 9.696230 8.094247 9.382621 40 H 11.148400 10.234073 12.384021 11.564584 12.581123 41 H 11.224394 9.493888 12.157797 10.573605 11.867261 42 H 9.172638 8.482739 10.282004 9.669690 10.513964 43 H 2.926499 4.321261 4.262382 5.322711 5.304158 44 H 9.613586 8.111411 10.314271 8.924633 10.002802 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320163 3.263549 0.000000 34 H 9.958589 2.611846 1.780343 0.000000 35 H 8.257360 3.059554 4.242085 4.737530 0.000000 36 H 9.989859 2.501010 4.711165 4.534435 1.776647 37 H 9.054050 2.479001 4.849974 4.878903 1.774639 38 H 8.686707 4.034335 2.585391 3.458181 3.474124 39 H 10.530984 4.299393 4.528266 4.585516 3.528659 40 H 13.938374 4.494638 6.149186 4.652195 6.463429 41 H 13.012011 5.787590 6.604601 6.125181 5.557259 42 H 11.782213 4.908984 3.592256 2.550533 6.832418 43 H 6.639453 5.148674 4.663679 5.376068 5.918428 44 H 10.974807 6.969641 4.762683 5.188529 7.113232 45 H 4.582564 6.843821 5.922696 7.083068 6.687669 46 H 4.600573 5.566143 4.424541 5.963751 3.823661 47 H 2.673619 8.956555 7.701450 9.117115 8.181580 48 H 2.675608 8.044560 6.641011 8.301211 6.083908 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136406 4.685587 2.431613 0.000000 40 H 4.968739 6.161685 6.061818 4.950633 0.000000 41 H 4.505099 6.273830 4.788151 2.502344 4.298725 42 H 6.416381 7.182850 4.510510 5.360224 4.660047 43 H 6.816812 5.595019 6.660497 8.341605 9.345371 44 H 7.260880 8.336727 3.672706 4.689562 7.132953 45 H 7.995297 6.722508 7.465067 9.317522 11.187416 46 H 5.528189 4.943620 4.332846 5.999807 9.475952 47 H 9.728086 8.523264 8.816510 10.754357 13.287975 48 H 7.844775 7.220370 6.403131 8.068160 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601261 0.000000 44 H 5.831080 4.164493 9.289958 0.000000 45 H 11.663234 9.220824 2.266862 10.095180 0.000000 46 H 8.473810 7.927376 4.788895 7.359112 4.295808 47 H 13.209490 11.097327 4.713982 11.244216 2.455380 48 H 10.516996 10.071955 6.344095 8.886322 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704796787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3467 479. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000217 -0.000001070 -0.000000812 2 9 0.000000193 -0.000001102 -0.000000271 3 9 -0.000000035 0.000000430 -0.000000052 4 8 -0.000000180 0.000000699 0.000000298 5 7 -0.000000068 -0.000000601 0.000001054 6 7 -0.000000021 -0.000000061 -0.000000498 7 7 -0.000000010 0.000000344 0.000001981 8 7 0.000000099 -0.000000244 0.000002383 9 7 -0.000000180 0.000001261 -0.000000022 10 6 0.000000079 0.000000044 0.000000001 11 6 0.000000126 -0.000000144 -0.000000677 12 6 0.000000051 -0.000000649 0.000000532 13 6 -0.000000000 0.000000047 0.000000227 14 6 0.000000041 0.000000466 -0.000001242 15 6 0.000000115 -0.000000624 -0.000000931 16 6 0.000000161 -0.000000436 -0.000000197 17 6 -0.000000164 0.000000789 0.000000073 18 6 0.000000211 -0.000000229 -0.000000553 19 6 -0.000000053 -0.000000354 -0.000000269 20 6 -0.000000107 0.000000885 0.000000108 21 6 -0.000000057 -0.000000858 0.000001626 22 6 0.000000231 -0.000001401 -0.000000988 23 6 -0.000000074 0.000000277 0.000000076 24 6 0.000000012 -0.000000099 -0.000000552 25 6 -0.000000485 -0.000000296 0.000002014 26 6 0.000000043 -0.000000443 -0.000000728 27 6 -0.000000035 0.000000607 -0.000000156 28 6 0.000000073 -0.000000067 -0.000000604 29 6 -0.000000114 0.000000973 -0.000000167 30 6 -0.000000098 0.000000576 -0.000000184 31 6 -0.000000036 0.000001049 -0.000000192 32 1 0.000000145 -0.000000650 -0.000000882 33 1 0.000000027 -0.000000651 0.000000631 34 1 0.000000109 -0.000001136 0.000000398 35 1 -0.000000025 0.000000879 -0.000001069 36 1 0.000000004 0.000000606 -0.000001294 37 1 0.000000141 0.000000263 -0.000001802 38 1 -0.000000101 0.000000624 0.000000720 39 1 -0.000000177 0.000001232 0.000000264 40 1 0.000000153 -0.000000797 -0.000000290 41 1 -0.000000199 0.000001410 0.000000257 42 1 -0.000000001 -0.000001454 0.000001589 43 1 0.000000301 -0.000001605 -0.000000896 44 1 -0.000000300 0.000000462 0.000002692 45 1 0.000000199 -0.000001017 -0.000000786 46 1 -0.000000119 0.000000898 -0.000000222 47 1 0.000000088 -0.000000368 -0.000000616 48 1 -0.000000180 0.000001536 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000047 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -2.09D-11 DEPred=-1.57D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.27199173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93116 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79057 0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 -0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 -0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.406825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730737 2.573142 2 9 0 -3.567918 -1.090231 1.752933 3 9 0 -7.014348 -1.105432 -1.411755 4 8 0 -0.869917 0.259110 -1.274028 5 7 0 -2.106305 2.040718 0.703473 6 7 0 1.543500 -1.027870 0.242237 7 7 0 -1.797453 2.734071 -0.414097 8 7 0 -3.462424 3.760862 0.708581 9 7 0 8.630852 0.988210 -1.660696 10 6 0 -1.555183 -0.221020 -0.146505 11 6 0 -0.890259 -1.574981 0.260696 12 6 0 -1.417050 0.802584 1.005372 13 6 0 -3.035683 -0.462145 -0.472676 14 6 0 -0.804278 -2.529812 -0.933106 15 6 0 0.472515 -1.397057 0.874962 16 6 0 -3.968321 -0.881655 0.476791 17 6 0 -3.517374 -0.273638 -1.770357 18 6 0 2.644711 -0.978636 1.067319 19 6 0 -5.305813 -1.104435 0.193779 20 6 0 -4.851175 -0.484639 -2.105996 21 6 0 -3.101085 2.664949 1.355255 22 6 0 2.396621 -1.327551 2.372472 23 6 0 -5.725535 -0.896834 -1.112145 24 6 0 3.938125 -0.566812 0.502325 25 6 0 -2.640834 3.753588 -0.366402 26 6 0 5.121918 -0.609029 1.254139 27 6 0 3.997742 -0.117049 -0.824953 28 6 0 6.328524 -0.209977 0.703438 29 6 0 5.199907 0.283688 -1.386334 30 6 0 6.375430 0.240847 -0.624068 31 6 0 7.618761 0.652839 -1.196237 32 1 0 -1.537151 -2.017062 1.025096 33 1 0 -0.355839 1.022709 1.147671 34 1 0 -1.831620 0.413291 1.935264 35 1 0 -0.144042 -2.117025 -1.697059 36 1 0 -1.793261 -2.690980 -1.369752 37 1 0 -0.407321 -3.496458 -0.612074 38 1 0 -1.048423 1.217785 -1.335577 39 1 0 -2.809546 0.040308 -2.529203 40 1 0 -5.992641 -1.428037 0.966600 41 1 0 -5.212718 -0.335087 -3.117053 42 1 0 -3.517942 2.295166 2.281801 43 1 0 3.079460 -1.364552 3.209122 44 1 0 -2.653847 4.514879 -1.134223 45 1 0 5.107772 -0.963890 2.279540 46 1 0 3.082821 -0.086420 -1.406052 47 1 0 7.238784 -0.247504 1.292385 48 1 0 5.236059 0.631767 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083340 3.611166 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127293 4.790620 7 N 5.942562 4.738760 6.553861 2.779430 1.350959 8 N 7.164021 4.963355 6.386924 4.786867 2.190430 9 N 9.355744 12.836774 15.786627 9.536547 11.044619 10 C 3.867714 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680103 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915049 4.113989 6.389282 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300931 16 C 5.226466 1.353649 3.590956 3.737221 3.472571 17 C 6.256462 3.617036 3.612382 2.745758 3.669767 18 C 2.539318 6.251341 9.972928 4.400742 5.641013 19 C 6.530437 2.334832 2.344533 4.867328 4.515376 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965347 3.804925 6.098011 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627494 11.131508 5.191806 6.585955 25 C 7.083204 5.367834 6.620458 4.021355 2.089085 26 C 4.708440 8.717431 12.435528 6.561051 7.718264 27 C 4.974109 8.051818 11.071917 4.902782 6.652174 28 C 6.082935 9.990787 13.539132 7.479837 8.729946 29 C 6.292519 9.413681 12.293019 6.070913 7.799690 30 C 6.769715 10.309805 13.480322 7.274465 8.771643 31 C 8.195134 11.699473 14.739940 8.498161 10.005598 32 H 2.771163 2.347930 6.063744 3.303352 4.110104 33 H 3.289643 3.892083 7.444152 2.590750 2.073110 34 H 3.410935 2.304029 6.353717 3.353833 2.059437 35 H 4.378514 4.967864 6.950239 2.520292 5.186506 36 H 4.785721 3.932298 5.456691 3.092694 5.175444 37 H 3.819363 4.623047 7.071725 3.841416 5.939488 38 H 5.213683 4.605832 6.402765 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320667 3.866055 40 H 6.931584 2.571326 2.608550 5.840306 5.215851 41 H 8.354729 5.195418 2.597564 4.754968 5.467235 42 H 5.869567 3.426822 6.118111 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191325 6.690762 44 H 8.018326 6.370906 7.118910 4.616656 3.130240 45 H 4.440945 8.692575 12.672469 7.060902 7.972111 46 H 4.900066 7.430959 10.148460 3.970008 5.991814 47 H 6.784565 10.849290 14.532728 8.520221 9.639163 48 H 7.115454 9.891032 12.413434 6.222515 8.099970 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943249 2.255401 0.000000 9 N 7.610276 10.646670 12.631247 0.000000 10 C 3.225518 2.977056 4.497124 10.368719 0.000000 11 C 2.494565 4.454916 5.940358 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397246 1.547147 13 C 4.669054 3.428184 4.405821 11.816217 1.535060 14 C 3.024785 5.381843 7.023778 10.095918 2.552082 15 C 1.297555 4.886782 6.489649 8.870036 2.556954 16 C 5.518747 4.310432 4.675748 12.915279 2.578405 17 C 5.498349 3.720737 4.735540 12.214078 2.547520 18 C 1.376899 5.975919 7.738774 6.866181 4.436943 19 C 6.849912 5.235669 5.228213 14.214390 3.868260 20 C 6.833826 4.748456 5.279654 13.569548 3.843523 21 C 6.037209 2.198828 1.322792 12.228891 3.601932 22 C 2.314201 6.469312 7.936554 7.777843 4.815227 23 C 7.395295 5.394495 5.489157 14.490002 4.333708 24 C 2.452437 6.680757 8.575513 5.396151 5.542291 25 C 6.382901 1.324001 1.353016 11.677903 4.126075 26 C 3.742252 7.863652 9.648032 4.833224 6.833450 27 C 2.826975 6.471628 8.546578 4.835885 5.595183 28 C 4.876280 8.714803 10.565522 3.510770 7.929398 29 C 4.212094 7.477477 9.566367 3.513263 6.886447 30 C 5.070274 8.547296 10.533273 2.592311 7.958393 31 C 6.465507 9.675141 11.665368 1.162981 9.275064 32 H 3.328931 4.971147 6.098464 10.937707 2.144467 33 H 2.938055 2.728760 4.164272 9.415346 2.158745 34 H 4.041623 3.302527 3.920523 11.078122 2.193748 35 H 2.791939 5.283265 7.165774 9.308200 2.826725 36 H 4.061824 5.508582 6.980819 11.058174 2.766535 37 H 3.260289 6.386795 7.984139 10.143985 3.501834 38 H 3.774987 1.925953 4.058722 9.687455 1.934130 39 H 5.269809 3.571325 4.975140 11.512408 2.705359 40 H 7.581442 6.068696 5.778689 15.052823 4.731482 41 H 7.577021 5.328202 5.871609 13.982722 4.713250 42 H 6.389099 3.228093 2.150899 12.839183 4.010023 43 H 3.357817 7.328759 8.678642 7.750392 5.835051 44 H 7.087625 2.103157 2.149015 11.834653 4.960986 45 H 4.105938 8.283279 9.911581 5.634559 7.129692 46 H 2.443909 5.723305 7.881211 5.656883 4.807875 47 H 5.843632 9.667236 11.442189 3.490778 8.910946 48 H 4.841600 7.608328 9.757089 3.495431 7.210162 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566567 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435592 5.908064 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169302 21 C 4.905386 2.535113 3.622751 6.123517 5.431499 22 C 3.914640 4.577174 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527989 24 C 4.938429 5.550333 7.042413 5.329561 3.583102 25 C 5.643705 3.476756 4.235517 6.570784 6.145165 26 C 6.169787 6.694225 8.339660 6.602519 4.730932 27 C 5.215050 5.789282 7.050692 5.375176 4.117688 28 C 7.360033 7.817311 9.441144 7.677029 5.977576 29 C 6.577042 7.055043 8.319614 6.646160 5.503326 30 C 7.541239 7.980813 9.438548 7.701966 6.306682 31 C 8.915675 9.301365 10.737035 9.008113 7.717562 32 H 1.094629 2.822271 2.628057 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572120 34 H 2.764700 1.090007 2.830960 4.236134 3.116189 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172378 4.241195 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751846 3.874704 2.129061 3.629619 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624070 5.718021 3.427586 5.387093 7.027505 42 H 5.095843 2.875903 3.927147 6.401563 5.615643 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035297 7.286221 6.982975 45 H 6.358108 6.878752 8.610592 6.908368 4.862724 46 H 4.558424 5.182097 6.200682 4.615559 3.706007 47 H 8.301080 8.724020 10.427185 8.651739 6.875908 48 H 7.039289 7.481988 8.566462 6.976542 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755289 4.310225 6.809757 4.518640 4.996297 22 C 6.656194 7.297198 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168527 25 C 4.894759 4.354074 7.237850 5.569228 5.086685 26 C 9.127489 9.159554 2.511587 10.493206 10.524665 27 C 8.107855 7.575967 2.480669 9.411103 8.948716 28 C 10.321217 10.152114 3.780704 11.679794 11.530569 29 C 9.427919 8.743516 3.760706 10.714186 10.106062 30 C 10.462557 9.972274 4.273898 11.786861 11.347207 31 C 11.807377 11.189346 5.703207 13.117346 12.554713 32 H 2.738681 3.843874 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607649 5.471462 5.750348 34 H 2.893012 4.128591 4.767423 4.172083 5.124039 35 H 4.569122 3.844843 4.088381 5.589676 4.998902 36 H 3.378501 2.996096 5.344813 4.159300 3.841984 37 H 4.550115 4.626080 4.298219 5.510571 5.572316 38 H 4.027174 2.917035 4.923151 5.084978 4.237065 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681452 4.797785 7.083151 4.371911 5.362611 43 H 7.574302 8.336877 2.219292 8.914749 9.587477 44 H 5.783233 4.907162 7.943564 6.353991 5.546870 45 H 9.253763 9.553599 2.745244 10.621341 10.892348 46 H 7.341397 6.612892 2.665625 8.600290 7.974760 47 H 11.254623 11.183738 4.657330 12.621734 12.560746 48 H 9.765424 8.823587 4.628496 10.997370 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065777 8.848587 0.000000 24 C 7.792448 2.540159 9.803150 0.000000 25 C 2.088318 7.661289 5.630092 7.918537 0.000000 26 C 8.851381 3.032192 11.106277 1.402987 9.050906 27 C 7.930080 3.775239 9.758722 1.402678 7.698232 28 C 9.879655 4.415258 12.209359 2.425239 9.864267 29 C 9.060529 4.958138 10.992456 2.425382 8.634678 30 C 9.979897 5.222074 12.164124 2.803842 9.679812 31 C 11.201509 6.627849 13.434240 4.233172 10.750002 32 H 4.947335 4.214904 4.833763 5.688160 6.037779 33 H 3.205686 3.820981 6.133927 4.623978 3.869279 34 H 2.649135 4.593441 5.115242 6.025269 4.136433 35 H 6.397499 4.862028 5.743175 4.889227 6.516802 36 H 6.149963 5.780855 4.329908 6.392616 6.577046 37 H 7.006403 4.633979 5.940666 5.357949 7.590263 38 H 3.680800 5.665395 5.137793 5.606098 3.147279 39 H 4.697100 7.280222 3.374801 7.422252 4.300537 40 H 5.026399 8.506838 2.162106 9.978846 6.313536 41 H 5.784526 9.435142 2.144341 9.843349 5.558590 42 H 1.081201 6.936451 5.155696 8.182322 3.147902 43 H 7.607420 1.080565 9.819371 2.949652 8.467673 44 H 3.133651 8.481635 6.222732 8.482686 1.081334 45 H 9.022644 2.737010 11.352029 2.164309 9.449682 46 H 7.309962 4.035904 8.850440 2.145746 6.970420 47 H 10.742403 5.077365 13.201400 3.408886 10.787361 48 H 9.372490 5.899547 11.143881 3.409092 8.716700 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076996 7.516409 8.392070 33 H 5.716618 4.913650 6.811575 6.150906 7.004309 34 H 7.061216 6.471593 8.276098 7.777672 8.598581 35 H 6.222054 4.681329 7.161936 5.866665 7.015297 36 H 7.683686 6.360631 8.741674 7.599560 8.710865 37 H 6.510952 5.556105 7.609411 6.806614 7.744244 38 H 6.936641 5.244644 7.785591 6.317969 7.521586 39 H 8.811551 7.019145 9.696232 8.094239 9.382619 40 H 11.148403 10.234065 12.384023 11.564576 12.581120 41 H 11.224396 9.493883 12.157798 10.573600 11.867259 42 H 9.172657 8.482700 10.282016 9.669651 10.513949 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613596 8.111352 10.314274 8.924572 10.002772 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263546 0.000000 34 H 9.958583 2.611845 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737529 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849972 4.878903 1.774639 38 H 8.686694 4.034336 2.585392 3.458180 3.474123 39 H 10.530982 4.299395 4.528266 4.585512 3.528663 40 H 13.938370 4.494637 6.149186 4.652193 6.463427 41 H 13.012009 5.787592 6.604601 6.125177 5.557262 42 H 11.782196 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663676 5.376072 5.918428 44 H 10.974774 6.969643 4.762682 5.188529 7.113231 45 H 4.582565 6.843815 5.922730 7.083100 6.687646 46 H 4.600573 5.566148 4.424483 5.963710 3.823701 47 H 2.673619 8.956552 7.701472 9.117136 8.181565 48 H 2.675608 8.044565 6.640967 8.301178 6.083938 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136414 4.685593 2.431614 0.000000 40 H 4.968738 6.161686 6.061822 4.950633 0.000000 41 H 4.505106 6.273836 4.788154 2.502344 4.298725 42 H 6.416387 7.182854 4.510510 5.360221 4.660057 43 H 6.816811 5.595017 6.660494 8.341607 9.345371 44 H 7.260887 8.336728 3.672705 4.689563 7.132969 45 H 7.995275 6.722469 7.465086 9.317528 11.187422 46 H 5.528221 4.943668 4.332793 5.999793 9.475939 47 H 9.728072 8.523238 8.816522 10.754362 13.287980 48 H 7.844801 7.220407 6.403089 8.068148 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480482 7.601262 0.000000 44 H 5.831089 4.164493 9.289950 0.000000 45 H 11.663237 9.220867 2.266871 10.095217 0.000000 46 H 8.473802 7.927313 4.788890 7.359022 4.295808 47 H 13.209493 11.097354 4.713985 11.244237 2.455381 48 H 10.516989 10.071897 6.344090 8.886233 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707035104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000379 -0.000001803 -0.000001055 2 9 0.000000169 -0.000001117 -0.000000274 3 9 -0.000000077 0.000000407 -0.000000048 4 8 -0.000000034 0.000000571 0.000000242 5 7 -0.000000017 -0.000000247 0.000001447 6 7 0.000000097 -0.000000212 -0.000000689 7 7 -0.000000411 -0.000000164 0.000001239 8 7 -0.000000480 -0.000000940 0.000002161 9 7 -0.000000182 0.000001283 -0.000000024 10 6 -0.000000100 -0.000000040 0.000000043 11 6 0.000000057 -0.000000209 -0.000000788 12 6 0.000000014 -0.000000576 0.000000596 13 6 -0.000000023 0.000000140 -0.000000116 14 6 0.000000043 0.000000466 -0.000001224 15 6 0.000000098 -0.000000105 -0.000000563 16 6 0.000000047 -0.000000451 -0.000000125 17 6 -0.000000089 0.000000758 0.000000202 18 6 0.000000095 -0.000000706 -0.000000730 19 6 0.000000111 -0.000000367 -0.000000116 20 6 -0.000000125 0.000000897 0.000000144 21 6 0.000000010 -0.000000841 0.000001813 22 6 0.000000169 -0.000000797 -0.000000675 23 6 -0.000000002 0.000000345 -0.000000058 24 6 0.000000102 -0.000000121 -0.000000520 25 6 0.000000295 0.000000423 0.000002564 26 6 0.000000172 -0.000000420 -0.000000573 27 6 -0.000000068 0.000000619 -0.000000403 28 6 0.000000032 -0.000000102 -0.000000471 29 6 -0.000000109 0.000000981 -0.000000166 30 6 -0.000000031 0.000000642 -0.000000309 31 6 -0.000000153 0.000000957 -0.000000129 32 1 0.000000184 -0.000000630 -0.000000947 33 1 0.000000029 -0.000000623 0.000000601 34 1 0.000000107 -0.000001105 0.000000420 35 1 -0.000000025 0.000000897 -0.000001064 36 1 0.000000040 0.000000665 -0.000001232 37 1 0.000000101 0.000000323 -0.000001782 38 1 -0.000000201 0.000000707 0.000000807 39 1 -0.000000198 0.000001191 0.000000273 40 1 0.000000122 -0.000000808 -0.000000279 41 1 -0.000000210 0.000001414 0.000000230 42 1 0.000000090 -0.000001336 0.000001486 43 1 0.000000267 -0.000001535 -0.000000889 44 1 -0.000000307 0.000000482 0.000002611 45 1 0.000000211 -0.000000950 -0.000000852 46 1 -0.000000085 0.000000877 -0.000000215 47 1 0.000000109 -0.000000356 -0.000000575 48 1 -0.000000221 0.000001515 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000000730 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 0.000000058 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= 1.82D-12 DEPred=-1.41D-11 R=-1.29D-01 Trust test=-1.29D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.89758395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.095218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730749 2.573134 2 9 0 -3.567917 -1.090233 1.752930 3 9 0 -7.014345 -1.105428 -1.411761 4 8 0 -0.869916 0.259124 -1.274022 5 7 0 -2.106312 2.040718 0.703486 6 7 0 1.543504 -1.027871 0.242233 7 7 0 -1.797467 2.734076 -0.414083 8 7 0 -3.462448 3.760849 0.708598 9 7 0 8.630861 0.988191 -1.660701 10 6 0 -1.555182 -0.221013 -0.146503 11 6 0 -0.890257 -1.574976 0.260690 12 6 0 -1.417052 0.802585 1.005379 13 6 0 -3.035682 -0.462139 -0.472677 14 6 0 -0.804277 -2.529800 -0.933117 15 6 0 0.472517 -1.397055 0.874957 16 6 0 -3.968320 -0.881653 0.476789 17 6 0 -3.517372 -0.273629 -1.770357 18 6 0 2.644714 -0.978638 1.067316 19 6 0 -5.305810 -1.104434 0.193775 20 6 0 -4.851172 -0.484630 -2.105999 21 6 0 -3.101099 2.664938 1.355270 22 6 0 2.396622 -1.327552 2.372469 23 6 0 -5.725532 -0.896829 -1.112149 24 6 0 3.938129 -0.566816 0.502323 25 6 0 -2.640852 3.753588 -0.366382 26 6 0 5.121914 -0.608986 1.254153 27 6 0 3.997755 -0.117101 -0.824971 28 6 0 6.328520 -0.209939 0.703451 29 6 0 5.199921 0.283632 -1.386353 30 6 0 6.375437 0.240836 -0.624072 31 6 0 7.618768 0.652823 -1.196241 32 1 0 -1.537149 -2.017062 1.025088 33 1 0 -0.355841 1.022714 1.147677 34 1 0 -1.831618 0.413288 1.935270 35 1 0 -0.144040 -2.117009 -1.697067 36 1 0 -1.793259 -2.690964 -1.369764 37 1 0 -0.407321 -3.496448 -0.612091 38 1 0 -1.048427 1.217798 -1.335569 39 1 0 -2.809543 0.040320 -2.529202 40 1 0 -5.992639 -1.428040 0.966594 41 1 0 -5.212714 -0.335076 -3.117055 42 1 0 -3.517953 2.295149 2.281814 43 1 0 3.079460 -1.364556 3.209120 44 1 0 -2.653872 4.514882 -1.134200 45 1 0 5.107761 -0.963804 2.279568 46 1 0 3.082841 -0.086506 -1.406082 47 1 0 7.238774 -0.247429 1.292411 48 1 0 5.236081 0.631672 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622014 4.273454 6.295631 0.000000 5 N 5.083349 3.611159 6.201716 2.934841 0.000000 6 N 2.562673 5.330358 8.716564 3.127296 4.790631 7 N 5.942571 4.738752 6.553850 2.779430 1.350959 8 N 7.164031 4.963340 6.386903 4.786865 2.190430 9 N 9.355745 12.836779 15.786629 9.536552 11.044640 10 C 3.867716 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680111 2.961049 6.388487 2.406320 1.448858 13 C 5.016755 2.372994 4.138291 2.419280 2.917427 14 C 3.915048 4.113989 6.389278 2.810449 5.026270 15 C 1.751724 4.146092 7.833724 3.027073 4.300936 16 C 5.226469 1.353649 3.590956 3.737221 3.472566 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251344 9.972929 4.400744 5.641022 19 C 6.530438 2.334832 2.344533 4.867328 4.515371 20 C 7.399080 4.111548 2.355137 4.134702 4.669565 21 C 5.965356 3.804913 6.098000 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146330 5.865762 23 C 7.491587 3.591850 1.339521 4.993941 5.002446 24 C 3.981113 7.627497 11.131509 5.191809 6.585968 25 C 7.083213 5.367824 6.620445 4.021356 2.089085 26 C 4.708440 8.717427 12.435527 6.561045 7.718253 27 C 4.974110 8.051829 11.071922 4.902797 6.652218 28 C 6.082935 9.990785 13.539131 7.479833 8.729940 29 C 6.292520 9.413692 12.293023 6.070926 7.799733 30 C 6.769716 10.309809 13.480324 7.274470 8.771662 31 C 8.195135 11.699477 14.739942 8.498165 10.005619 32 H 2.771163 2.347932 6.063743 3.303351 4.110104 33 H 3.289655 3.892083 7.444151 2.590747 2.073110 34 H 3.410940 2.304030 6.353721 3.353833 2.059436 35 H 4.378512 4.967865 6.950236 2.520292 5.186507 36 H 4.785720 3.932298 5.456686 3.092692 5.175440 37 H 3.819361 4.623047 7.071719 3.841415 5.939488 38 H 5.213688 4.605828 6.402761 0.977092 2.440095 39 H 6.464825 4.493321 4.499085 2.320669 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215845 41 H 8.354729 5.195418 2.597564 4.754970 5.467234 42 H 5.869574 3.426810 6.118102 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191323 6.690765 44 H 8.018337 6.370896 7.118894 4.616657 3.130240 45 H 4.440945 8.692566 12.672466 7.060891 7.972078 46 H 4.900067 7.430976 10.148468 3.970037 5.991884 47 H 6.784564 10.849284 14.532725 8.520213 9.639144 48 H 7.115455 9.891046 12.413441 6.222535 8.100031 6 7 8 9 10 6 N 0.000000 7 N 5.073961 0.000000 8 N 6.943262 2.255402 0.000000 9 N 7.610275 10.646699 12.631284 0.000000 10 C 3.225522 2.977054 4.497119 10.368724 0.000000 11 C 2.494566 4.454916 5.940355 10.045559 1.562417 12 C 3.563404 2.426982 3.608746 10.397258 1.547147 13 C 4.669057 3.428177 4.405810 11.816221 1.535060 14 C 3.024783 5.381841 7.023771 10.095913 2.552081 15 C 1.297555 4.886788 6.489654 8.870036 2.556955 16 C 5.518749 4.310423 4.675731 12.915283 2.578404 17 C 5.498351 3.720731 4.735530 12.214080 2.547520 18 C 1.376899 5.975932 7.738788 6.866182 4.436945 19 C 6.849914 5.235659 5.228193 14.214393 3.868260 20 C 6.833827 4.748448 5.279640 13.569551 3.843523 21 C 6.037220 2.198828 1.322792 12.228918 3.601929 22 C 2.314201 6.469318 7.936561 7.777844 4.815227 23 C 7.395297 5.394484 5.489138 14.490005 4.333707 24 C 2.452437 6.680775 8.575533 5.396151 5.542294 25 C 6.382915 1.324002 1.353016 11.677936 4.126074 26 C 3.742254 7.863645 9.648024 4.833224 6.833446 27 C 2.826973 6.471680 8.546635 4.835885 5.595198 28 C 4.876281 8.714802 10.565522 3.510769 7.929396 29 C 4.212093 7.477529 9.566426 3.513263 6.886460 30 C 5.070274 8.547321 10.533303 2.592311 7.958398 31 C 6.465507 9.675168 11.665402 1.162981 9.275070 32 H 3.328931 4.971146 6.098459 10.937707 2.144467 33 H 2.938067 2.728761 4.164274 9.415359 2.158745 34 H 4.041629 3.302527 3.920522 11.078131 2.193749 35 H 2.791937 5.283265 7.165770 9.308194 2.826725 36 H 4.061822 5.508575 6.980807 11.058169 2.766533 37 H 3.260285 6.386794 7.984133 10.143978 3.501833 38 H 3.774996 1.925953 4.058722 9.687468 1.934129 39 H 5.269810 3.571323 4.975135 11.512410 2.705360 40 H 7.581443 6.068685 5.778667 15.052827 4.731482 41 H 7.577022 5.328194 5.871596 13.982724 4.713250 42 H 6.389108 3.228093 2.150899 12.839207 4.010020 43 H 3.357817 7.328766 8.678649 7.750395 5.835050 44 H 7.087640 2.103157 2.149015 11.834692 4.960985 45 H 4.105943 8.283250 9.911547 5.634558 7.129682 46 H 2.443905 5.723387 7.881296 5.656883 4.807900 47 H 5.843635 9.667220 11.442172 3.490778 8.910939 48 H 4.841597 7.608401 9.757172 3.495432 7.210180 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488342 17 C 3.566565 3.643390 1.396974 3.626591 4.917213 18 C 3.674546 4.435599 5.908066 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854416 5.825694 20 C 4.741194 4.809447 2.442182 4.683560 6.169302 21 C 4.905384 2.535113 3.622745 6.123513 5.431503 22 C 3.914640 4.577175 6.193038 4.755845 2.439171 23 C 5.071928 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550341 7.042416 5.329560 3.583102 25 C 5.643704 3.476756 4.235510 6.570781 6.145171 26 C 6.169790 6.694214 8.339657 6.602531 4.730934 27 C 5.215048 5.789313 7.050702 5.375158 4.117686 28 C 7.360035 7.817305 9.441142 7.677037 5.977578 29 C 6.577040 7.055071 8.319624 6.646143 5.503325 30 C 7.541239 7.980824 9.438551 7.701962 6.306682 31 C 8.915675 9.301377 10.737038 9.008108 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141395 2.572128 34 H 2.764701 1.090007 2.830963 4.236135 3.116191 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241193 2.704818 1.093032 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777044 3.746619 39 H 3.751845 3.874706 2.129061 3.629614 4.942294 40 H 5.153076 5.090500 3.427544 5.633993 6.465880 41 H 5.624068 5.718022 3.427586 5.387088 7.027504 42 H 5.095841 2.875903 3.927142 6.401559 5.615646 43 H 4.949361 5.456336 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035289 7.286218 6.982981 45 H 6.358114 6.878726 8.610585 6.908392 4.862728 46 H 4.558419 5.182149 6.200699 4.615525 3.706005 47 H 8.301083 8.724004 10.427180 8.651754 6.875910 48 H 7.039285 7.482029 8.566475 6.976515 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755277 4.310221 6.809767 4.518627 4.996290 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264699 9.168529 25 C 4.894749 4.354069 7.237864 5.569215 5.086676 26 C 9.127486 9.159552 2.511588 10.493203 10.524663 27 C 8.107865 7.575974 2.480669 9.411111 8.948722 28 C 10.321216 10.152112 3.780705 11.679792 11.530568 29 C 9.427928 8.743523 3.760706 10.714193 10.106068 30 C 10.462561 9.972277 4.273898 11.786864 11.347209 31 C 11.807381 11.189349 5.703208 13.117349 12.554715 32 H 2.738682 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607659 5.471461 5.750347 34 H 2.893015 4.128595 4.767426 4.172086 5.124043 35 H 4.569121 3.844839 4.088380 5.589675 4.998898 36 H 3.378498 2.996088 5.344813 4.159296 3.841977 37 H 4.550113 4.626074 4.298219 5.510567 5.572309 38 H 4.027171 2.917033 4.923157 5.084974 4.237062 39 H 3.350937 1.084173 6.612272 3.867353 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681443 4.797782 7.083160 4.371900 5.362606 43 H 7.574301 8.336876 2.219293 8.914748 9.587476 44 H 5.783221 4.907155 7.943579 6.353976 5.546859 45 H 9.253756 9.553593 2.745246 10.621336 10.892344 46 H 7.341412 6.612906 2.665625 8.600302 7.974770 47 H 11.254618 11.183734 4.657330 12.621730 12.560743 48 H 9.765437 8.823598 4.628496 10.997380 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065766 8.848586 0.000000 24 C 7.792463 2.540160 9.803152 0.000000 25 C 2.088318 7.661295 5.630080 7.918556 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050897 27 C 7.930128 3.775241 9.758728 1.402679 7.698289 28 C 9.879651 4.415258 12.209357 2.425239 9.864266 29 C 9.060577 4.958140 10.992462 2.425382 8.634736 30 C 9.979920 5.222075 12.164126 2.803843 9.679840 31 C 11.201534 6.627850 13.434242 4.233172 10.750034 32 H 4.947331 4.214904 4.833762 5.688160 6.037778 33 H 3.205688 3.820984 6.133926 4.623988 3.869279 34 H 2.649134 4.593439 5.115245 6.025274 4.136432 35 H 6.397498 4.862030 5.743172 4.889225 6.516802 36 H 6.149954 5.780857 4.329903 6.392615 6.577039 37 H 7.006399 4.633984 5.940661 5.357947 7.590261 38 H 3.680800 5.665396 5.137789 5.606107 3.147281 39 H 4.697100 7.280221 3.374801 7.422253 4.300536 40 H 5.026384 8.506838 2.162106 9.978848 6.313523 41 H 5.784521 9.435141 2.144341 9.843349 5.558583 42 H 1.081200 6.936453 5.155688 8.182334 3.147903 43 H 7.607424 1.080565 9.819370 2.949653 8.467679 44 H 3.133651 8.481642 6.222717 8.482708 1.081334 45 H 9.022609 2.737008 11.352025 2.164310 9.449648 46 H 7.310036 4.035907 8.850450 2.145746 6.970507 47 H 10.742384 5.077364 13.201397 3.408886 10.787342 48 H 9.372559 5.899549 11.143890 3.409092 8.716783 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516406 8.392070 33 H 5.716606 4.913687 6.811568 6.150939 7.004322 34 H 7.061203 6.471618 8.276089 7.777696 8.598589 35 H 6.222066 4.681308 7.161944 5.866646 7.015292 36 H 7.683696 6.360614 8.741682 7.599544 8.710861 37 H 6.510971 5.556078 7.609425 6.806589 7.744239 38 H 6.936635 5.244676 7.785589 6.317998 7.521598 39 H 8.811549 7.019152 9.696230 8.094246 9.382621 40 H 11.148401 10.234073 12.384021 11.564584 12.581123 41 H 11.224394 9.493888 12.157796 10.573604 11.867261 42 H 9.172644 8.482744 10.282010 9.669695 10.513969 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613590 8.111414 10.314275 8.924636 10.002806 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320166 3.263550 0.000000 34 H 9.958592 2.611847 1.780344 0.000000 35 H 8.257359 3.059553 4.242086 4.737531 0.000000 36 H 9.989859 2.501010 4.711166 4.534435 1.776647 37 H 9.054048 2.479001 4.849976 4.878904 1.774639 38 H 8.686707 4.034336 2.585390 3.458181 3.474123 39 H 10.530984 4.299393 4.528266 4.585516 3.528657 40 H 13.938374 4.494637 6.149185 4.652195 6.463426 41 H 13.012010 5.787590 6.604600 6.125181 5.557257 42 H 11.782218 4.908983 3.592257 2.550533 6.832417 43 H 6.639453 5.148674 4.663679 5.376069 5.918430 44 H 10.974811 6.969641 4.762682 5.188528 7.113231 45 H 4.582564 6.843822 5.922700 7.083071 6.687669 46 H 4.600573 5.566143 4.424544 5.963753 3.823660 47 H 2.673619 8.956555 7.701454 9.117118 8.181580 48 H 2.675608 8.044560 6.641014 8.301212 6.083908 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136406 4.685586 2.431614 0.000000 40 H 4.968736 6.161683 6.061818 4.950633 0.000000 41 H 4.505098 6.273829 4.788151 2.502344 4.298725 42 H 6.416379 7.182849 4.510510 5.360222 4.660044 43 H 6.816812 5.595021 6.660496 8.341605 9.345370 44 H 7.260879 8.336726 3.672706 4.689560 7.132953 45 H 7.995297 6.722507 7.465068 9.317523 11.187417 46 H 5.528189 4.943618 4.332847 5.999807 9.475951 47 H 9.728086 8.523263 8.816511 10.754357 13.287976 48 H 7.844775 7.220368 6.403131 8.068159 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480480 7.601263 0.000000 44 H 5.831078 4.164493 9.289958 0.000000 45 H 11.663234 9.220831 2.266863 10.095184 0.000000 46 H 8.473810 7.927380 4.788895 7.359115 4.295808 47 H 13.209490 11.097333 4.713983 11.244221 2.455380 48 H 10.516995 10.071959 6.344095 8.886325 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703929335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000060 -0.000000610 -0.000000781 2 9 0.000000159 -0.000001106 -0.000000297 3 9 -0.000000014 0.000000428 -0.000000038 4 8 -0.000000186 0.000000697 0.000000259 5 7 -0.000000066 -0.000000773 0.000001047 6 7 -0.000000053 0.000000229 -0.000000523 7 7 0.000000150 0.000000557 0.000002260 8 7 0.000000338 0.000000053 0.000002589 9 7 -0.000000099 0.000001299 -0.000000070 10 6 0.000000107 0.000000032 0.000000059 11 6 0.000000145 -0.000000178 -0.000000660 12 6 0.000000041 -0.000000647 0.000000574 13 6 -0.000000004 0.000000056 0.000000142 14 6 0.000000068 0.000000419 -0.000001291 15 6 0.000000177 -0.000001056 -0.000000924 16 6 0.000000077 -0.000000438 -0.000000138 17 6 -0.000000129 0.000000784 0.000000109 18 6 0.000000148 -0.000000114 -0.000000562 19 6 0.000000024 -0.000000352 -0.000000213 20 6 -0.000000145 0.000000883 0.000000125 21 6 -0.000000085 -0.000001036 0.000001524 22 6 0.000000312 -0.000001759 -0.000000997 23 6 -0.000000085 0.000000291 0.000000012 24 6 0.000000034 -0.000000028 -0.000000545 25 6 -0.000000858 -0.000000483 0.000001660 26 6 0.000000122 -0.000000463 -0.000000696 27 6 0.000000009 0.000000658 -0.000000257 28 6 0.000000095 -0.000000007 -0.000000722 29 6 0.000000057 0.000000959 -0.000000077 30 6 0.000000026 0.000000658 -0.000000318 31 6 -0.000000455 0.000000884 0.000000023 32 1 0.000000151 -0.000000601 -0.000000884 33 1 0.000000040 -0.000000667 0.000000650 34 1 0.000000130 -0.000001161 0.000000376 35 1 -0.000000032 0.000000874 -0.000001073 36 1 0.000000022 0.000000608 -0.000001289 37 1 0.000000128 0.000000282 -0.000001797 38 1 -0.000000112 0.000000576 0.000000738 39 1 -0.000000168 0.000001233 0.000000266 40 1 0.000000143 -0.000000798 -0.000000303 41 1 -0.000000206 0.000001409 0.000000247 42 1 0.000000009 -0.000001442 0.000001557 43 1 0.000000326 -0.000001643 -0.000000900 44 1 -0.000000284 0.000000496 0.000002684 45 1 0.000000184 -0.000001046 -0.000000793 46 1 -0.000000129 0.000000905 -0.000000208 47 1 0.000000043 -0.000000389 -0.000000618 48 1 -0.000000217 0.000001529 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002684 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000092 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= 1.86D-11 DEPred=-2.10D-11 R=-8.90D-01 Trust test=-8.90D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.49518421D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414379D-03 Quartic linear search produced a step of -0.68667. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 -0.00000 0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 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1.56164 A2 1.87227 0.00000 0.00000 -0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 0.00000 2.27624 A6 1.95854 0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 0.00000 1.90679 A14 1.92648 0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 -0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 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-0.00156 D100 3.13815 0.00000 0.00000 -0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01370 0.00000 0.00000 0.00000 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00001 -3.12863 D105 3.13690 -0.00000 -0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 -0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 -0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 -0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 -0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 -0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.679869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730739 2.573141 2 9 0 -3.567917 -1.090230 1.752933 3 9 0 -7.014346 -1.105432 -1.411757 4 8 0 -0.869917 0.259113 -1.274026 5 7 0 -2.106307 2.040718 0.703474 6 7 0 1.543501 -1.027872 0.242237 7 7 0 -1.797458 2.734071 -0.414097 8 7 0 -3.462431 3.760859 0.708582 9 7 0 8.630854 0.988207 -1.660697 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574980 0.260696 12 6 0 -1.417051 0.802585 1.005373 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804278 -2.529810 -0.933107 15 6 0 0.472515 -1.397056 0.874962 16 6 0 -3.968321 -0.881654 0.476791 17 6 0 -3.517373 -0.273638 -1.770357 18 6 0 2.644712 -0.978637 1.067319 19 6 0 -5.305812 -1.104435 0.193778 20 6 0 -4.851174 -0.484639 -2.105997 21 6 0 -3.101089 2.664947 1.355257 22 6 0 2.396621 -1.327548 2.372473 23 6 0 -5.725534 -0.896834 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640839 3.753587 -0.366400 26 6 0 5.121920 -0.609029 1.254139 27 6 0 3.997743 -0.117053 -0.824954 28 6 0 6.328525 -0.209978 0.703438 29 6 0 5.199908 0.283684 -1.386336 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618762 0.652836 -1.196237 32 1 0 -1.537151 -2.017062 1.025095 33 1 0 -0.355839 1.022711 1.147672 34 1 0 -1.831620 0.413292 1.935265 35 1 0 -0.144042 -2.117022 -1.697059 36 1 0 -1.793261 -2.690977 -1.369752 37 1 0 -0.407321 -3.496456 -0.612075 38 1 0 -1.048424 1.217787 -1.335576 39 1 0 -2.809544 0.040308 -2.529203 40 1 0 -5.992640 -1.428037 0.966599 41 1 0 -5.212716 -0.335087 -3.117053 42 1 0 -3.517944 2.295164 2.281803 43 1 0 3.079460 -1.364546 3.209124 44 1 0 -2.653854 4.514878 -1.134221 45 1 0 5.107773 -0.963888 2.279540 46 1 0 3.082823 -0.086425 -1.406053 47 1 0 7.238785 -0.247503 1.292385 48 1 0 5.236061 0.631761 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083344 3.611164 6.201719 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790625 7 N 5.942565 4.738757 6.553857 2.779430 1.350959 8 N 7.164025 4.963351 6.386918 4.786866 2.190430 9 N 9.355744 12.836775 15.786627 9.536547 11.044623 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965351 3.804922 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865759 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131508 5.191806 6.585959 25 C 7.083207 5.367831 6.620454 4.021356 2.089085 26 C 4.708440 8.717432 12.435528 6.561051 7.718267 27 C 4.974109 8.051819 11.071917 4.902783 6.652180 28 C 6.082935 9.990788 13.539132 7.479837 8.729949 29 C 6.292519 9.413682 12.293019 6.070914 7.799696 30 C 6.769715 10.309805 13.480322 7.274466 8.771648 31 C 8.195134 11.699474 14.739940 8.498161 10.005603 32 H 2.771164 2.347931 6.063744 3.303352 4.110104 33 H 3.289648 3.892082 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353718 3.353833 2.059436 35 H 4.378514 4.967864 6.950237 2.520291 5.186506 36 H 4.785721 3.932297 5.456689 3.092694 5.175442 37 H 3.819362 4.623046 7.071723 3.841415 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866055 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426820 6.118110 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191323 6.690761 44 H 8.018330 6.370903 7.118905 4.616657 3.130240 45 H 4.440945 8.692576 12.672469 7.060902 7.972113 46 H 4.900066 7.430960 10.148460 3.970010 5.991821 47 H 6.784564 10.849290 14.532728 8.520221 9.639166 48 H 7.115454 9.891033 12.413434 6.222516 8.099977 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610276 10.646677 12.631256 0.000000 10 C 3.225519 2.977055 4.497123 10.368720 0.000000 11 C 2.494565 4.454915 5.940357 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428181 4.405819 11.816217 1.535060 14 C 3.024784 5.381841 7.023776 10.095917 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518748 4.310428 4.675743 12.915279 2.578404 17 C 5.498350 3.720734 4.735538 12.214077 2.547520 18 C 1.376899 5.975924 7.738779 6.866181 4.436943 19 C 6.849912 5.235665 5.228208 14.214390 3.868260 20 C 6.833826 4.748452 5.279650 13.569548 3.843523 21 C 6.037213 2.198828 1.322792 12.228897 3.601931 22 C 2.314201 6.469313 7.936555 7.777843 4.815226 23 C 7.395296 5.394490 5.489151 14.490002 4.333707 24 C 2.452437 6.680763 8.575519 5.396151 5.542292 25 C 6.382906 1.324001 1.353016 11.677910 4.126075 26 C 3.742252 7.863658 9.648037 4.833224 6.833451 27 C 2.826975 6.471635 8.546586 4.835885 5.595185 28 C 4.876280 8.714809 10.565528 3.510769 7.929399 29 C 4.212094 7.477485 9.566376 3.513262 6.886448 30 C 5.070274 8.547303 10.533281 2.592311 7.958394 31 C 6.465507 9.675148 11.665375 1.162981 9.275065 32 H 3.328931 4.971146 6.098463 10.937707 2.144468 33 H 2.938061 2.728761 4.164272 9.415348 2.158745 34 H 4.041626 3.302527 3.920523 11.078124 2.193748 35 H 2.791938 5.283264 7.165773 9.308199 2.826724 36 H 4.061823 5.508579 6.980815 11.058174 2.766534 37 H 3.260287 6.386795 7.984137 10.143985 3.501833 38 H 3.774990 1.925953 4.058722 9.687457 1.934130 39 H 5.269810 3.571324 4.975139 11.512408 2.705360 40 H 7.581442 6.068692 5.778682 15.052824 4.731482 41 H 7.577021 5.328198 5.871606 13.982722 4.713250 42 H 6.389102 3.228093 2.150899 12.839187 4.010023 43 H 3.357817 7.328759 8.678641 7.750392 5.835049 44 H 7.087631 2.103157 2.149015 11.834662 4.960986 45 H 4.105938 8.283284 9.911586 5.634558 7.129693 46 H 2.443909 5.723313 7.881220 5.656883 4.807877 47 H 5.843633 9.667241 11.442195 3.490778 8.910947 48 H 4.841600 7.608337 9.757099 3.495431 7.210163 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854417 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188200 6.527989 24 C 4.938430 5.550336 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169788 6.694227 8.339661 6.602520 4.730932 27 C 5.215050 5.789285 7.050693 5.375175 4.117688 28 C 7.360033 7.817313 9.441145 7.677029 5.977576 29 C 6.577042 7.055046 8.319615 6.646158 5.503326 30 C 7.541239 7.980816 9.438548 7.701965 6.306682 31 C 8.915675 9.301367 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764701 1.090007 2.830961 4.236135 3.116191 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927147 6.401563 5.615645 43 H 4.949361 5.456334 7.194786 5.796494 3.499361 44 H 6.491720 4.459671 5.035294 7.286220 6.982977 45 H 6.358109 6.878753 8.610593 6.908369 4.862724 46 H 4.558424 5.182102 6.200683 4.615557 3.706007 47 H 8.301080 8.724022 10.427185 8.651740 6.875908 48 H 7.039289 7.481992 8.566462 6.976540 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755286 4.310225 6.809760 4.518637 4.996296 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168527 25 C 4.894756 4.354073 7.237855 5.569224 5.086682 26 C 9.127489 9.159554 2.511587 10.493206 10.524665 27 C 8.107856 7.575967 2.480669 9.411104 8.948717 28 C 10.321218 10.152114 3.780704 11.679794 11.530569 29 C 9.427920 8.743516 3.760706 10.714186 10.106062 30 C 10.462557 9.972274 4.273898 11.786861 11.347207 31 C 11.807378 11.189346 5.703207 13.117346 12.554713 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607653 5.471461 5.750348 34 H 2.893013 4.128592 4.767425 4.172084 5.124040 35 H 4.569121 3.844841 4.088381 5.589675 4.998900 36 H 3.378499 2.996093 5.344813 4.159298 3.841981 37 H 4.550114 4.626078 4.298219 5.510569 5.572313 38 H 4.027173 2.917034 4.923153 5.084977 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681451 4.797785 7.083154 4.371909 5.362611 43 H 7.574301 8.336876 2.219292 8.914749 9.587476 44 H 5.783229 4.907160 7.943569 6.353986 5.546867 45 H 9.253763 9.553599 2.745244 10.621342 10.892348 46 H 7.341398 6.612893 2.665625 8.600291 7.974761 47 H 11.254624 11.183738 4.657330 12.621734 12.560746 48 H 9.765425 8.823587 4.628496 10.997371 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792453 2.540159 9.803150 0.000000 25 C 2.088318 7.661290 5.630089 7.918543 0.000000 26 C 8.851385 3.032193 11.106277 1.402987 9.050911 27 C 7.930086 3.775239 9.758722 1.402679 7.698240 28 C 9.879659 4.415258 12.209359 2.425239 9.864273 29 C 9.060535 4.958138 10.992456 2.425382 8.634687 30 C 9.979902 5.222074 12.164124 2.803842 9.679819 31 C 11.201514 6.627848 13.434240 4.233171 10.750009 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205686 3.820981 6.133926 4.623981 3.869279 34 H 2.649134 4.593440 5.115243 6.025271 4.136432 35 H 6.397499 4.862030 5.743173 4.889226 6.516802 36 H 6.149961 5.780856 4.329906 6.392616 6.577044 37 H 7.006402 4.633982 5.940664 5.357948 7.590263 38 H 3.680800 5.665394 5.137791 5.606100 3.147280 39 H 4.697101 7.280221 3.374801 7.422252 4.300537 40 H 5.026395 8.506838 2.162106 9.978847 6.313532 41 H 5.784526 9.435141 2.144341 9.843348 5.558588 42 H 1.081201 6.936451 5.155695 8.182325 3.147903 43 H 7.607418 1.080565 9.819371 2.949652 8.467672 44 H 3.133651 8.481636 6.222727 8.482693 1.081334 45 H 9.022646 2.737011 11.352029 2.164310 9.449685 46 H 7.309969 4.035904 8.850441 2.145746 6.970429 47 H 10.742407 5.077365 13.201400 3.408886 10.787366 48 H 9.372497 5.899546 11.143882 3.409092 8.716710 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516409 8.392070 33 H 5.716621 4.913654 6.811578 6.150910 7.004312 34 H 7.061217 6.471596 8.276099 7.777675 8.598583 35 H 6.222055 4.681328 7.161936 5.866664 7.015297 36 H 7.683686 6.360630 8.741674 7.599559 8.710864 37 H 6.510952 5.556103 7.609411 6.806612 7.744243 38 H 6.936643 5.244648 7.785593 6.317973 7.521589 39 H 8.811551 7.019145 9.696232 8.094240 9.382619 40 H 11.148403 10.234066 12.384023 11.564577 12.581121 41 H 11.224396 9.493883 12.157798 10.573600 11.867259 42 H 9.172659 8.482705 10.282019 9.669656 10.513953 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613602 8.111361 10.314281 8.924582 10.002781 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263547 0.000000 34 H 9.958585 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242085 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299395 4.528266 4.585513 3.528660 40 H 13.938371 4.494637 6.149185 4.652193 6.463426 41 H 13.012008 5.787591 6.604601 6.125178 5.557259 42 H 11.782200 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663674 5.376070 5.918430 44 H 10.974783 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843816 5.922732 7.083101 6.687647 46 H 4.600573 5.566148 4.424488 5.963713 3.823698 47 H 2.673619 8.956552 7.701474 9.117137 8.181565 48 H 2.675608 8.044564 6.640971 8.301181 6.083936 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136412 4.685590 2.431614 0.000000 40 H 4.968737 6.161685 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788153 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360222 4.660055 43 H 6.816812 5.595020 6.660493 8.341605 9.345370 44 H 7.260885 8.336728 3.672705 4.689562 7.132964 45 H 7.995276 6.722470 7.465087 9.317528 11.187422 46 H 5.528219 4.943665 4.332798 5.999793 9.475940 47 H 9.728072 8.523239 8.816524 10.754362 13.287980 48 H 7.844800 7.220405 6.403093 8.068149 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831086 4.164493 9.289950 0.000000 45 H 11.663237 9.220869 2.266871 10.095222 0.000000 46 H 8.473802 7.927318 4.788890 7.359032 4.295808 47 H 13.209493 11.097357 4.713985 11.244244 2.455381 48 H 10.516988 10.071903 6.344090 8.886244 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706487944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000234 -0.000001261 -0.000000855 2 9 0.000000165 -0.000001120 -0.000000239 3 9 -0.000000062 0.000000413 -0.000000042 4 8 -0.000000049 0.000000589 0.000000234 5 7 -0.000000139 -0.000000565 0.000001536 6 7 0.000000167 0.000000062 -0.000000630 7 7 -0.000000012 0.000000183 0.000001549 8 7 0.000000016 -0.000000664 0.000002375 9 7 -0.000000194 0.000001276 -0.000000025 10 6 -0.000000043 -0.000000034 0.000000064 11 6 0.000000035 -0.000000209 -0.000000767 12 6 0.000000044 -0.000000668 0.000000575 13 6 -0.000000033 0.000000122 -0.000000048 14 6 0.000000045 0.000000432 -0.000001265 15 6 0.000000175 -0.000000523 -0.000000702 16 6 0.000000029 -0.000000437 -0.000000182 17 6 -0.000000111 0.000000765 0.000000189 18 6 -0.000000010 -0.000000450 -0.000000691 19 6 0.000000094 -0.000000363 -0.000000126 20 6 -0.000000127 0.000000889 0.000000153 21 6 -0.000000103 -0.000000799 0.000001574 22 6 0.000000254 -0.000001254 -0.000000848 23 6 -0.000000011 0.000000330 -0.000000055 24 6 0.000000072 -0.000000089 -0.000000499 25 6 -0.000000439 0.000000183 0.000002221 26 6 0.000000122 -0.000000416 -0.000000612 27 6 -0.000000084 0.000000593 -0.000000337 28 6 0.000000033 -0.000000116 -0.000000420 29 6 -0.000000165 0.000000964 -0.000000201 30 6 -0.000000088 0.000000616 -0.000000267 31 6 0.000000018 0.000001021 -0.000000198 32 1 0.000000173 -0.000000619 -0.000000905 33 1 0.000000071 -0.000000631 0.000000618 34 1 0.000000126 -0.000001133 0.000000393 35 1 -0.000000014 0.000000898 -0.000001077 36 1 0.000000031 0.000000645 -0.000001256 37 1 0.000000113 0.000000299 -0.000001778 38 1 -0.000000186 0.000000682 0.000000785 39 1 -0.000000184 0.000001211 0.000000271 40 1 0.000000126 -0.000000808 -0.000000291 41 1 -0.000000214 0.000001412 0.000000236 42 1 0.000000098 -0.000001372 0.000001451 43 1 0.000000282 -0.000001595 -0.000000909 44 1 -0.000000273 0.000000459 0.000002644 45 1 0.000000197 -0.000000957 -0.000000826 46 1 -0.000000091 0.000000868 -0.000000216 47 1 0.000000112 -0.000000338 -0.000000585 48 1 -0.000000199 0.000001510 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000000722 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 0.000000039 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= -1.77D-11 DEPred=-3.68D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.79137629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52223 0.47777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 0.00000 -0.00000 0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 0.00000 -0.00000 1.87227 A3 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 -0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 -0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 -0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 -0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 -0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 -0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 -0.00000 0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 -0.00000 0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 -0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 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2.07180 0.00000 -0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 -0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 -0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 -0.00000 0.00001 0.00001 -0.00446 D4 3.13254 0.00000 0.00000 0.00000 0.00001 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 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D115 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? 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=-8.655848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730737 2.573138 2 9 0 -3.567918 -1.090231 1.752932 3 9 0 -7.014348 -1.105428 -1.411757 4 8 0 -0.869918 0.259115 -1.274027 5 7 0 -2.106306 2.040716 0.703478 6 7 0 1.543501 -1.027868 0.242235 7 7 0 -1.797457 2.734073 -0.414090 8 7 0 -3.462429 3.760858 0.708592 9 7 0 8.630856 0.988202 -1.660697 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574980 0.260692 12 6 0 -1.417050 0.802582 1.005374 13 6 0 -3.035683 -0.462143 -0.472677 14 6 0 -0.804277 -2.529808 -0.933112 15 6 0 0.472515 -1.397057 0.874959 16 6 0 -3.968321 -0.881654 0.476790 17 6 0 -3.517374 -0.273635 -1.770357 18 6 0 2.644711 -0.978635 1.067318 19 6 0 -5.305813 -1.104433 0.193777 20 6 0 -4.851175 -0.484635 -2.105997 21 6 0 -3.101087 2.664944 1.355264 22 6 0 2.396621 -1.327553 2.372470 23 6 0 -5.725535 -0.896831 -1.112146 24 6 0 3.938126 -0.566811 0.502325 25 6 0 -2.640840 3.753587 -0.366392 26 6 0 5.121915 -0.609006 1.254146 27 6 0 3.997747 -0.117073 -0.824961 28 6 0 6.328521 -0.209957 0.703445 29 6 0 5.199913 0.283662 -1.386343 30 6 0 6.375432 0.240843 -0.624069 31 6 0 7.618764 0.652832 -1.196238 32 1 0 -1.537150 -2.017063 1.025091 33 1 0 -0.355838 1.022708 1.147672 34 1 0 -1.831617 0.413287 1.935266 35 1 0 -0.144040 -2.117020 -1.697063 36 1 0 -1.793259 -2.690975 -1.369759 37 1 0 -0.407321 -3.496456 -0.612082 38 1 0 -1.048426 1.217789 -1.335575 39 1 0 -2.809545 0.040312 -2.529203 40 1 0 -5.992641 -1.428037 0.966598 41 1 0 -5.212717 -0.335082 -3.117053 42 1 0 -3.517942 2.295159 2.281809 43 1 0 3.079460 -1.364558 3.209120 44 1 0 -2.653856 4.514880 -1.134211 45 1 0 5.107765 -0.963846 2.279554 46 1 0 3.082830 -0.086460 -1.406066 47 1 0 7.238778 -0.247466 1.292399 48 1 0 5.236069 0.631722 -2.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083337 3.611163 6.201719 2.934841 0.000000 6 N 2.562674 5.330356 8.716563 3.127293 4.790620 7 N 5.942560 4.738757 6.553858 2.779431 1.350959 8 N 7.164018 4.963349 6.386920 4.786867 2.190430 9 N 9.355744 12.836776 15.786628 9.536549 11.044625 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365692 2.391585 3.840324 12 C 3.680100 2.961051 6.388488 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917429 14 C 3.915050 4.113991 6.389283 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300931 16 C 5.226465 1.353649 3.590956 3.737221 3.472569 17 C 6.256461 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251342 9.972928 4.400743 5.641013 19 C 6.530436 2.334832 2.344533 4.867327 4.515374 20 C 7.399078 4.111548 2.355137 4.134700 4.669567 21 C 5.965343 3.804919 6.098009 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627495 11.131509 5.191807 6.585956 25 C 7.083202 5.367829 6.620452 4.021356 2.089085 26 C 4.708440 8.717429 12.435528 6.561048 7.718254 27 C 4.974110 8.051823 11.071920 4.902789 6.652191 28 C 6.082935 9.990786 13.539131 7.479836 8.729938 29 C 6.292520 9.413686 12.293022 6.070920 7.799707 30 C 6.769716 10.309806 13.480323 7.274468 8.771648 31 C 8.195134 11.699475 14.739941 8.498163 10.005604 32 H 2.771163 2.347932 6.063744 3.303351 4.110103 33 H 3.289642 3.892083 7.444152 2.590749 2.073110 34 H 3.410930 2.304030 6.353719 3.353833 2.059437 35 H 4.378514 4.967867 6.950240 2.520292 5.186507 36 H 4.785722 3.932301 5.456692 3.092693 5.175443 37 H 3.819365 4.623049 7.071725 3.841416 5.939488 38 H 5.213683 4.605830 6.402762 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320667 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215849 41 H 8.354728 5.195418 2.597564 4.754968 5.467236 42 H 5.869561 3.426817 6.118110 4.878676 2.132741 43 H 2.448619 6.810534 11.104260 6.191325 6.690762 44 H 8.018325 6.370901 7.118904 4.616658 3.130240 45 H 4.440945 8.692570 12.672467 7.060897 7.972090 46 H 4.900066 7.430967 10.148464 3.970022 5.991844 47 H 6.784564 10.849286 14.532726 8.520217 9.639149 48 H 7.115454 9.891039 12.413439 6.222525 8.099996 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646680 12.631259 0.000000 10 C 3.225518 2.977056 4.497123 10.368721 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397249 1.547147 13 C 4.669054 3.428182 4.405819 11.816219 1.535060 14 C 3.024786 5.381843 7.023777 10.095915 2.552082 15 C 1.297555 4.886783 6.489649 8.870035 2.556954 16 C 5.518748 4.310429 4.675743 12.915280 2.578405 17 C 5.498349 3.720736 4.735540 12.214079 2.547520 18 C 1.376898 5.975921 7.738775 6.866181 4.436943 19 C 6.849913 5.235665 5.228207 14.214391 3.868260 20 C 6.833826 4.748455 5.279653 13.569550 3.843523 21 C 6.037209 2.198828 1.322792 12.228899 3.601931 22 C 2.314201 6.469313 7.936554 7.777843 4.815227 23 C 7.395296 5.394492 5.489152 14.490004 4.333708 24 C 2.452437 6.680761 8.575516 5.396151 5.542291 25 C 6.382903 1.324002 1.353016 11.677916 4.126075 26 C 3.742253 7.863644 9.648021 4.833224 6.833447 27 C 2.826974 6.471649 8.546600 4.835884 5.595189 28 C 4.876280 8.714798 10.565514 3.510769 7.929396 29 C 4.212093 7.477498 9.566390 3.513262 6.886452 30 C 5.070274 8.547304 10.533281 2.592311 7.958395 31 C 6.465507 9.675150 11.665378 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937706 2.144467 33 H 2.938055 2.728761 4.164272 9.415349 2.158745 34 H 4.041621 3.302527 3.920523 11.078123 2.193748 35 H 2.791939 5.283267 7.165775 9.308196 2.826726 36 H 4.061824 5.508581 6.980818 11.058171 2.766535 37 H 3.260289 6.386796 7.984138 10.143982 3.501834 38 H 3.774989 1.925954 4.058723 9.687461 1.934129 39 H 5.269809 3.571326 4.975142 11.512409 2.705359 40 H 7.581442 6.068692 5.778682 15.052825 4.731482 41 H 7.577021 5.328201 5.871609 13.982724 4.713250 42 H 6.389098 3.228093 2.150899 12.839189 4.010022 43 H 3.357817 7.328761 8.678642 7.750393 5.835051 44 H 7.087628 2.103157 2.149015 11.834668 4.960986 45 H 4.105940 8.283261 9.911557 5.634558 7.129686 46 H 2.443907 5.723341 7.881247 5.656882 4.807886 47 H 5.843633 9.667224 11.442173 3.490778 8.910942 48 H 4.841599 7.608360 9.757124 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836068 4.488341 17 C 3.566566 3.643390 1.396974 3.626595 4.917213 18 C 3.674545 4.435591 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825694 20 C 4.741195 4.809447 2.442182 4.683565 6.169302 21 C 4.905385 2.535113 3.622750 6.123516 5.431499 22 C 3.914640 4.577173 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550333 7.042414 5.329561 3.583102 25 C 5.643705 3.476757 4.235514 6.570784 6.145166 26 C 6.169789 6.694216 8.339658 6.602525 4.730933 27 C 5.215049 5.789293 7.050697 5.375168 4.117687 28 C 7.360034 7.817305 9.441143 7.677033 5.977577 29 C 6.577041 7.055054 8.319619 6.646152 5.503326 30 C 7.541239 7.980815 9.438549 7.701964 6.306682 31 C 8.915675 9.301367 10.737036 9.008110 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572120 34 H 2.764699 1.090007 2.830961 4.236134 3.116187 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241195 2.704822 1.093033 3.441906 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629618 4.942294 40 H 5.153077 5.090501 3.427544 5.633997 6.465880 41 H 5.624070 5.718022 3.427586 5.387093 7.027504 42 H 5.095842 2.875903 3.927146 6.401563 5.615642 43 H 4.949361 5.456335 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035294 7.286222 6.982977 45 H 6.358111 6.878736 8.610588 6.908379 4.862725 46 H 4.558422 5.182119 6.200691 4.615543 3.706006 47 H 8.301081 8.724009 10.427182 8.651746 6.875909 48 H 7.039288 7.482005 8.566469 6.976529 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310226 6.809756 4.518636 4.996297 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894754 4.354072 7.237853 5.569222 5.086682 26 C 9.127487 9.159553 2.511587 10.493204 10.524664 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321216 10.152113 3.780704 11.679793 11.530569 29 C 9.427924 8.743520 3.760706 10.714190 10.106065 30 C 10.462559 9.972276 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738682 3.843873 4.309069 3.965702 4.809866 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172085 5.124041 35 H 4.569124 3.844844 4.088380 5.589678 4.998903 36 H 3.378503 2.996095 5.344813 4.159302 3.841983 37 H 4.550116 4.626079 4.298220 5.510572 5.572315 38 H 4.027172 2.917033 4.923153 5.084976 4.237062 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797786 7.083149 4.371909 5.362612 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943567 6.353984 5.546867 45 H 9.253759 9.553595 2.745245 10.621338 10.892345 46 H 7.341404 6.612899 2.665625 8.600296 7.974766 47 H 11.254620 11.183736 4.657330 12.621731 12.560744 48 H 9.765431 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792449 2.540160 9.803151 0.000000 25 C 2.088318 7.661290 5.630087 7.918542 0.000000 26 C 8.851369 3.032192 11.106276 1.402987 9.050897 27 C 7.930098 3.775240 9.758725 1.402679 7.698256 28 C 9.879647 4.415258 12.209358 2.425239 9.864262 29 C 9.060547 4.958139 10.992460 2.425382 8.634703 30 C 9.979902 5.222074 12.164125 2.803842 9.679821 31 C 11.201516 6.627849 13.434241 4.233171 10.750014 32 H 4.947333 4.214903 4.833763 5.688160 6.037778 33 H 3.205687 3.820980 6.133927 4.623978 3.869280 34 H 2.649135 4.593438 5.115244 6.025268 4.136433 35 H 6.397500 4.862028 5.743177 4.889226 6.516803 36 H 6.149962 5.780855 4.329909 6.392616 6.577045 37 H 7.006402 4.633980 5.940666 5.357949 7.590263 38 H 3.680800 5.665396 5.137790 5.606101 3.147281 39 H 4.697102 7.280221 3.374801 7.422252 4.300538 40 H 5.026394 8.506838 2.162106 9.978847 6.313530 41 H 5.784527 9.435141 2.144341 9.843349 5.558588 42 H 1.081200 6.936448 5.155695 8.182321 3.147902 43 H 7.607419 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481637 6.222726 8.482692 1.081334 45 H 9.022620 2.737009 11.352026 2.164310 9.449661 46 H 7.309993 4.035906 8.850446 2.145746 6.970459 47 H 10.742388 5.077364 13.201398 3.408886 10.787347 48 H 9.372519 5.899548 11.143886 3.409092 8.716737 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137406 8.076996 7.516407 8.392070 33 H 5.716608 4.913663 6.811567 6.150918 7.004312 34 H 7.061205 6.471602 8.276090 7.777680 8.598581 35 H 6.222060 4.681320 7.161939 5.866657 7.015295 36 H 7.683691 6.360624 8.741678 7.599553 8.710863 37 H 6.510962 5.556093 7.609418 6.806603 7.744242 38 H 6.936638 5.244659 7.785589 6.317983 7.521591 39 H 8.811550 7.019148 9.696231 8.094243 9.382621 40 H 11.148401 10.234069 12.384022 11.564580 12.581122 41 H 11.224395 9.493886 12.157797 10.573603 11.867261 42 H 9.172644 8.482716 10.282006 9.669667 10.513952 43 H 2.926500 4.321259 4.262383 5.322709 5.304157 44 H 9.613589 8.111378 10.314270 8.924599 10.002784 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320156 3.263547 0.000000 34 H 9.958584 2.611845 1.780343 0.000000 35 H 8.257362 3.059554 4.242083 4.737529 0.000000 36 H 9.989861 2.501011 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849972 4.878902 1.774639 38 H 8.686700 4.034336 2.585392 3.458180 3.474124 39 H 10.530983 4.299394 4.528266 4.585514 3.528662 40 H 13.938372 4.494638 6.149186 4.652194 6.463430 41 H 13.012010 5.787591 6.604601 6.125179 5.557262 42 H 11.782201 4.908985 3.592255 2.550534 6.832420 43 H 6.639452 5.148673 4.663676 5.376069 5.918427 44 H 10.974788 6.969642 4.762683 5.188529 7.113233 45 H 4.582564 6.843818 5.922711 7.083082 6.687656 46 H 4.600573 5.566146 4.424508 5.963727 3.823682 47 H 2.673619 8.956553 7.701459 9.117123 8.181571 48 H 2.675608 8.044562 6.640986 8.301192 6.083924 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685591 2.431613 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505104 6.273835 4.788152 2.502344 4.298725 42 H 6.416386 7.182852 4.510510 5.360223 4.660054 43 H 6.816810 5.595017 6.660496 8.341606 9.345371 44 H 7.260886 8.336729 3.672706 4.689563 7.132962 45 H 7.995285 6.722488 7.465077 9.317525 11.187419 46 H 5.528206 4.943646 4.332818 5.999800 9.475946 47 H 9.728078 8.523251 8.816516 10.754360 13.287977 48 H 7.844789 7.220390 6.403109 8.068155 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831086 4.164493 9.289953 0.000000 45 H 11.663236 9.220842 2.266866 10.095197 0.000000 46 H 8.473807 7.927340 4.788892 7.359063 4.295808 47 H 13.209492 11.097337 4.713983 11.244224 2.455380 48 H 10.516993 10.071922 6.344093 8.886274 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707025475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1279 582. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000441 -0.000001968 -0.000001083 2 9 0.000000200 -0.000001102 -0.000000303 3 9 -0.000000054 0.000000423 -0.000000053 4 8 -0.000000111 0.000000650 0.000000267 5 7 0.000000092 -0.000000259 0.000001189 6 7 0.000000064 -0.000000417 -0.000000626 7 7 -0.000000500 -0.000000194 0.000001299 8 7 -0.000000556 -0.000000823 0.000001975 9 7 -0.000000171 0.000001277 -0.000000025 10 6 -0.000000016 0.000000023 -0.000000006 11 6 0.000000100 -0.000000168 -0.000000725 12 6 0.000000006 -0.000000556 0.000000566 13 6 0.000000012 0.000000103 0.000000085 14 6 0.000000033 0.000000504 -0.000001173 15 6 -0.000000004 0.000000085 -0.000000650 16 6 0.000000117 -0.000000472 -0.000000124 17 6 -0.000000130 0.000000779 0.000000104 18 6 0.000000273 -0.000000661 -0.000000662 19 6 0.000000025 -0.000000357 -0.000000207 20 6 -0.000000135 0.000000888 0.000000113 21 6 0.000000050 -0.000000770 0.000001899 22 6 0.000000135 -0.000000663 -0.000000747 23 6 -0.000000053 0.000000305 0.000000020 24 6 0.000000021 -0.000000162 -0.000000571 25 6 0.000000424 0.000000299 0.000002704 26 6 0.000000062 -0.000000427 -0.000000631 27 6 -0.000000083 0.000000579 -0.000000235 28 6 0.000000071 -0.000000122 -0.000000471 29 6 -0.000000210 0.000001001 -0.000000195 30 6 -0.000000082 0.000000591 -0.000000219 31 6 0.000000014 0.000001040 -0.000000213 32 1 0.000000150 -0.000000670 -0.000000946 33 1 -0.000000024 -0.000000614 0.000000596 34 1 0.000000092 -0.000001097 0.000000429 35 1 -0.000000021 0.000000899 -0.000001068 36 1 0.000000010 0.000000649 -0.000001254 37 1 0.000000119 0.000000298 -0.000001792 38 1 -0.000000140 0.000000676 0.000000773 39 1 -0.000000186 0.000001200 0.000000265 40 1 0.000000140 -0.000000802 -0.000000279 41 1 -0.000000201 0.000001414 0.000000241 42 1 0.000000016 -0.000001401 0.000001611 43 1 0.000000265 -0.000001519 -0.000000887 44 1 -0.000000320 0.000000443 0.000002647 45 1 0.000000219 -0.000000976 -0.000000837 46 1 -0.000000088 0.000000896 -0.000000216 47 1 0.000000126 -0.000000364 -0.000000589 48 1 -0.000000195 0.000001539 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002704 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000074 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 3.87D-11 DEPred=-8.66D-12 R=-4.47D+00 Trust test=-4.47D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.42355635D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 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0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.225913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743406 -1.730752 2.573138 2 9 0 -3.567916 -1.090229 1.752933 3 9 0 -7.014346 -1.105432 -1.411756 4 8 0 -0.869916 0.259115 -1.274025 5 7 0 -2.106308 2.040720 0.703474 6 7 0 1.543502 -1.027873 0.242237 7 7 0 -1.797459 2.734072 -0.414097 8 7 0 -3.462437 3.760856 0.708578 9 7 0 8.630854 0.988210 -1.660696 10 6 0 -1.555182 -0.221016 -0.146503 11 6 0 -0.890259 -1.574978 0.260696 12 6 0 -1.417051 0.802587 1.005374 13 6 0 -3.035682 -0.462142 -0.472676 14 6 0 -0.804279 -2.529807 -0.933108 15 6 0 0.472516 -1.397057 0.874962 16 6 0 -3.968319 -0.881653 0.476792 17 6 0 -3.517372 -0.273636 -1.770356 18 6 0 2.644713 -0.978640 1.067319 19 6 0 -5.305811 -1.104435 0.193779 20 6 0 -4.851174 -0.484638 -2.105996 21 6 0 -3.101093 2.664947 1.355256 22 6 0 2.396622 -1.327552 2.372472 23 6 0 -5.725533 -0.896833 -1.112144 24 6 0 3.938127 -0.566816 0.502325 25 6 0 -2.640840 3.753588 -0.366400 26 6 0 5.121920 -0.609025 1.254141 27 6 0 3.997745 -0.117060 -0.824955 28 6 0 6.328525 -0.209973 0.703440 29 6 0 5.199910 0.283678 -1.386337 30 6 0 6.375432 0.240845 -0.624069 31 6 0 7.618763 0.652837 -1.196237 32 1 0 -1.537151 -2.017061 1.025095 33 1 0 -0.355840 1.022715 1.147673 34 1 0 -1.831620 0.413294 1.935267 35 1 0 -0.144043 -2.117019 -1.697059 36 1 0 -1.793262 -2.690973 -1.369753 37 1 0 -0.407323 -3.496454 -0.612077 38 1 0 -1.048423 1.217789 -1.335574 39 1 0 -2.809544 0.040310 -2.529203 40 1 0 -5.992639 -1.428037 0.966600 41 1 0 -5.212716 -0.335086 -3.117052 42 1 0 -3.517950 2.295163 2.281800 43 1 0 3.079461 -1.364552 3.209123 44 1 0 -2.653856 4.514879 -1.134222 45 1 0 5.107772 -0.963880 2.279544 46 1 0 3.082825 -0.086436 -1.406056 47 1 0 7.238784 -0.247494 1.292388 48 1 0 5.236063 0.631752 -2.413273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622017 4.273454 6.295632 0.000000 5 N 5.083356 3.611163 6.201717 2.934840 0.000000 6 N 2.562673 5.330355 8.716563 3.127295 4.790628 7 N 5.942576 4.738756 6.553855 2.779429 1.350959 8 N 7.164039 4.963349 6.386911 4.786864 2.190429 9 N 9.355744 12.836774 15.786627 9.536546 11.044625 10 C 3.867720 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680117 2.961050 6.388486 2.406321 1.448858 13 C 5.016757 2.372994 4.138292 2.419280 2.917427 14 C 3.915045 4.113987 6.389278 2.810448 5.026270 15 C 1.751724 4.146090 7.833723 3.027073 4.300936 16 C 5.226470 1.353649 3.590956 3.737220 3.472569 17 C 6.256465 3.617036 3.612382 2.745760 3.669766 18 C 2.539318 6.251342 9.972929 4.400744 5.641021 19 C 6.530440 2.334832 2.344533 4.867328 4.515374 20 C 7.399082 4.111548 2.355137 4.134702 4.669565 21 C 5.965364 3.804920 6.098004 4.204675 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865765 23 C 7.491589 3.591850 1.339521 4.993941 5.002447 24 C 3.981113 7.627494 11.131508 5.191807 6.585963 25 C 7.083219 5.367831 6.620453 4.021355 2.089085 26 C 4.708440 8.717430 12.435528 6.561051 7.718268 27 C 4.974109 8.051819 11.071917 4.902784 6.652186 28 C 6.082935 9.990787 13.539132 7.479837 8.729950 29 C 6.292519 9.413682 12.293019 6.070914 7.799700 30 C 6.769715 10.309804 13.480322 7.274465 8.771650 31 C 8.195134 11.699473 14.739940 8.498160 10.005605 32 H 2.771164 2.347929 6.063742 3.303352 4.110105 33 H 3.289661 3.892082 7.444151 2.590749 2.073110 34 H 3.410948 2.304029 6.353718 3.353834 2.059436 35 H 4.378511 4.967862 6.950235 2.520291 5.186506 36 H 4.785718 3.932295 5.456686 3.092693 5.175440 37 H 3.819356 4.623044 7.071720 3.841415 5.939488 38 H 5.213691 4.605830 6.402765 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320669 3.866055 40 H 6.931587 2.571326 2.608550 5.840306 5.215848 41 H 8.354731 5.195418 2.597564 4.754970 5.467234 42 H 5.869584 3.426817 6.118103 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690766 44 H 8.018341 6.370903 7.118904 4.616656 3.130239 45 H 4.440945 8.692574 12.672469 7.060901 7.972112 46 H 4.900066 7.430960 10.148460 3.970013 5.991829 47 H 6.784565 10.849289 14.532727 8.520220 9.639165 48 H 7.115454 9.891033 12.413434 6.222517 8.099982 6 7 8 9 10 6 N 0.000000 7 N 5.073956 0.000000 8 N 6.943258 2.255402 0.000000 9 N 7.610276 10.646678 12.631260 0.000000 10 C 3.225521 2.977054 4.497120 10.368719 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563403 2.426982 3.608746 10.397249 1.547147 13 C 4.669056 3.428179 4.405814 11.816217 1.535060 14 C 3.024784 5.381839 7.023772 10.095918 2.552081 15 C 1.297555 4.886786 6.489653 8.870036 2.556955 16 C 5.518748 4.310427 4.675739 12.915278 2.578404 17 C 5.498350 3.720732 4.735532 12.214077 2.547520 18 C 1.376899 5.975928 7.738786 6.866181 4.436945 19 C 6.849912 5.235664 5.228202 14.214389 3.868260 20 C 6.833826 4.748451 5.279643 13.569548 3.843523 21 C 6.037217 2.198828 1.322792 12.228900 3.601930 22 C 2.314201 6.469318 7.936562 7.777843 4.815228 23 C 7.395296 5.394489 5.489144 14.490002 4.333707 24 C 2.452437 6.680766 8.575526 5.396151 5.542293 25 C 6.382909 1.324001 1.353016 11.677911 4.126074 26 C 3.742253 7.863658 9.648041 4.833224 6.833451 27 C 2.826975 6.471642 8.546594 4.835885 5.595186 28 C 4.876280 8.714809 10.565531 3.510769 7.929399 29 C 4.212094 7.477490 9.566383 3.513263 6.886449 30 C 5.070274 8.547305 10.533286 2.592311 7.958394 31 C 6.465507 9.675149 11.665380 1.162981 9.275065 32 H 3.328931 4.971146 6.098461 10.937707 2.144468 33 H 2.938065 2.728760 4.164273 9.415349 2.158745 34 H 4.041629 3.302527 3.920523 11.078124 2.193748 35 H 2.791938 5.283263 7.165769 9.308200 2.826724 36 H 4.061823 5.508575 6.980809 11.058174 2.766533 37 H 3.260286 6.386793 7.984134 10.143986 3.501833 38 H 3.774992 1.925952 4.058721 9.687456 1.934130 39 H 5.269811 3.571322 4.975134 11.512408 2.705360 40 H 7.581442 6.068691 5.778677 15.052823 4.731482 41 H 7.577022 5.328197 5.871598 13.982722 4.713250 42 H 6.389107 3.228094 2.150899 12.839191 4.010021 43 H 3.357817 7.328764 8.678650 7.750393 5.835051 44 H 7.087634 2.103157 2.149015 11.834663 4.960985 45 H 4.105939 8.283282 9.911587 5.634558 7.129692 46 H 2.443908 5.723323 7.881231 5.656883 4.807879 47 H 5.843633 9.667240 11.442196 3.490778 8.910946 48 H 4.841600 7.608343 9.757107 3.495431 7.210164 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902741 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836063 4.488340 17 C 3.566566 3.643389 1.396974 3.626592 4.917214 18 C 3.674546 4.435599 5.908066 4.278244 2.220476 19 C 4.441057 4.406571 2.451568 4.854415 5.825693 20 C 4.741194 4.809446 2.442182 4.683560 6.169302 21 C 4.905386 2.535113 3.622747 6.123514 5.431504 22 C 3.914640 4.577178 6.193039 4.755844 2.439171 23 C 5.071928 5.092635 2.798781 5.188198 6.527988 24 C 4.938430 5.550339 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570781 6.145169 26 C 6.169788 6.694227 8.339661 6.602522 4.730933 27 C 5.215050 5.789290 7.050693 5.375173 4.117687 28 C 7.360034 7.817313 9.441144 7.677031 5.977577 29 C 6.577041 7.055049 8.319615 6.646157 5.503326 30 C 7.541239 7.980817 9.438548 7.701966 6.306682 31 C 8.915675 9.301368 10.737035 9.008113 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141395 2.572127 34 H 2.764702 1.090007 2.830961 4.236136 3.116193 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241193 2.704818 1.093033 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629615 4.942295 40 H 5.153074 5.090500 3.427544 5.633991 6.465878 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095843 2.875904 3.927143 6.401560 5.615648 43 H 4.949361 5.456338 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035293 7.286218 6.982979 45 H 6.358110 6.878753 8.610592 6.908373 4.862725 46 H 4.558423 5.182108 6.200685 4.615552 3.706006 47 H 8.301081 8.724021 10.427185 8.651743 6.875909 48 H 7.039288 7.481995 8.566463 6.976537 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310221 6.809767 4.518633 4.996291 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894756 4.354071 7.237859 5.569224 5.086681 26 C 9.127489 9.159555 2.511587 10.493205 10.524666 27 C 8.107856 7.575968 2.480669 9.411104 8.948717 28 C 10.321217 10.152114 3.780704 11.679793 11.530569 29 C 9.427920 8.743516 3.760706 10.714186 10.106062 30 C 10.462557 9.972274 4.273898 11.786861 11.347207 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809865 33 H 4.138442 4.493407 3.607658 5.471461 5.750348 34 H 2.893013 4.128593 4.767428 4.172084 5.124041 35 H 4.569119 3.844839 4.088380 5.589673 4.998898 36 H 3.378496 2.996090 5.344813 4.159295 3.841978 37 H 4.550111 4.626075 4.298219 5.510566 5.572310 38 H 4.027173 2.917036 4.923155 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867353 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681447 4.797781 7.083161 4.371904 5.362606 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783229 4.907158 7.943574 6.353985 5.546865 45 H 9.253763 9.553599 2.745245 10.621341 10.892348 46 H 7.341398 6.612894 2.665625 8.600291 7.974761 47 H 11.254623 11.183738 4.657330 12.621733 12.560746 48 H 9.765424 8.823587 4.628496 10.997370 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065770 8.848587 0.000000 24 C 7.792458 2.540159 9.803151 0.000000 25 C 2.088318 7.661295 5.630088 7.918547 0.000000 26 C 8.851387 3.032193 11.106277 1.402987 9.050911 27 C 7.930093 3.775239 9.758722 1.402678 7.698247 28 C 9.879662 4.415259 12.209359 2.425239 9.864273 29 C 9.060542 4.958138 10.992456 2.425382 8.634692 30 C 9.979906 5.222074 12.164124 2.803843 9.679821 31 C 11.201518 6.627849 13.434239 4.233172 10.750011 32 H 4.947334 4.214905 4.833761 5.688161 6.037779 33 H 3.205687 3.820987 6.133926 4.623985 3.869278 34 H 2.649134 4.593444 5.115243 6.025274 4.136432 35 H 6.397497 4.862029 5.743171 4.889226 6.516800 36 H 6.149956 5.780856 4.329903 6.392616 6.577041 37 H 7.006401 4.633981 5.940661 5.357949 7.590261 38 H 3.680799 5.665396 5.137793 5.606101 3.147279 39 H 4.697098 7.280222 3.374801 7.422253 4.300536 40 H 5.026391 8.506837 2.162106 9.978846 6.313532 41 H 5.784521 9.435142 2.144341 9.843349 5.558587 42 H 1.081201 6.936458 5.155689 8.182331 3.147903 43 H 7.607426 1.080565 9.819371 2.949652 8.467678 44 H 3.133651 8.481641 6.222726 8.482697 1.081334 45 H 9.022647 2.737011 11.352029 2.164310 9.449683 46 H 7.309979 4.035904 8.850441 2.145746 6.970439 47 H 10.742408 5.077365 13.201400 3.408886 10.787364 48 H 9.372505 5.899547 11.143881 3.409092 8.716716 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137407 8.076997 7.516408 8.392071 33 H 5.716622 4.913660 6.811578 6.150914 7.004314 34 H 7.061217 6.471599 8.276099 7.777677 8.598584 35 H 6.222057 4.681325 7.161938 5.866662 7.015297 36 H 7.683688 6.360628 8.741676 7.599557 8.710865 37 H 6.510956 5.556100 7.609414 6.806610 7.744244 38 H 6.936642 5.244651 7.785592 6.317974 7.521588 39 H 8.811552 7.019146 9.696232 8.094240 9.382619 40 H 11.148402 10.234066 12.384022 11.564576 12.581120 41 H 11.224396 9.493884 12.157798 10.573600 11.867259 42 H 9.172663 8.482713 10.282023 9.669663 10.513958 43 H 2.926502 4.321258 4.262384 5.322708 5.304157 44 H 9.613603 8.111368 10.314281 8.924587 10.002783 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320157 3.263549 0.000000 34 H 9.958586 2.611848 1.780344 0.000000 35 H 8.257365 3.059553 4.242085 4.737531 0.000000 36 H 9.989864 2.501009 4.711166 4.534435 1.776647 37 H 9.054055 2.479002 4.849975 4.878905 1.774639 38 H 8.686696 4.034336 2.585390 3.458180 3.474122 39 H 10.530981 4.299394 4.528266 4.585514 3.528658 40 H 13.938370 4.494635 6.149185 4.652193 6.463424 41 H 13.012008 5.787590 6.604600 6.125178 5.557257 42 H 11.782204 4.908986 3.592256 2.550534 6.832417 43 H 6.639451 5.148675 4.663680 5.376073 5.918430 44 H 10.974785 6.969642 4.762681 5.188528 7.113228 45 H 4.582565 6.843817 5.922732 7.083100 6.687650 46 H 4.600573 5.566147 4.424496 5.963719 3.823693 47 H 2.673619 8.956553 7.701473 9.117136 8.181568 48 H 2.675608 8.044563 6.640976 8.301184 6.083933 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136409 4.685588 2.431616 0.000000 40 H 4.968734 6.161682 6.061821 4.950633 0.000000 41 H 4.505099 6.273830 4.788154 2.502344 4.298725 42 H 6.416380 7.182851 4.510510 5.360219 4.660049 43 H 6.816812 5.595020 6.660494 8.341607 9.345370 44 H 7.260881 8.336726 3.672704 4.689560 7.132964 45 H 7.995279 6.722476 7.465085 9.317529 11.187421 46 H 5.528215 4.943659 4.332803 5.999795 9.475940 47 H 9.728075 8.523244 8.816521 10.754362 13.287979 48 H 7.844797 7.220401 6.403095 8.068149 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601268 0.000000 44 H 5.831084 4.164493 9.289955 0.000000 45 H 11.663237 9.220870 2.266871 10.095220 0.000000 46 H 8.473803 7.927328 4.788890 7.359042 4.295808 47 H 13.209493 11.097359 4.713985 11.244241 2.455381 48 H 10.516989 10.071910 6.344091 8.886251 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704663224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3277 566. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000032 -0.000000389 -0.000000709 2 9 0.000000115 -0.000001124 -0.000000280 3 9 -0.000000034 0.000000410 -0.000000032 4 8 -0.000000084 0.000000597 0.000000227 5 7 -0.000000092 -0.000000828 0.000001307 6 7 0.000000027 0.000000487 -0.000000555 7 7 0.000000232 0.000000615 0.000002239 8 7 0.000000501 -0.000000010 0.000002678 9 7 -0.000000157 0.000001291 -0.000000046 10 6 0.000000032 -0.000000040 0.000000123 11 6 0.000000093 -0.000000222 -0.000000715 12 6 0.000000050 -0.000000667 0.000000613 13 6 -0.000000034 0.000000102 -0.000000096 14 6 0.000000077 0.000000364 -0.000001347 15 6 0.000000310 -0.000001309 -0.000000853 16 6 0.000000003 -0.000000423 -0.000000075 17 6 -0.000000104 0.000000766 0.000000190 18 6 -0.000000057 -0.000000149 -0.000000642 19 6 0.000000114 -0.000000366 -0.000000112 20 6 -0.000000134 0.000000894 0.000000158 21 6 -0.000000166 -0.000001110 0.000001410 22 6 0.000000367 -0.000001923 -0.000000984 23 6 -0.000000036 0.000000342 -0.000000091 24 6 0.000000077 0.000000013 -0.000000486 25 6 -0.000001121 -0.000000324 0.000001571 26 6 0.000000181 -0.000000455 -0.000000653 27 6 -0.000000002 0.000000678 -0.000000383 28 6 0.000000033 -0.000000049 -0.000000539 29 6 -0.000000021 0.000000925 -0.000000133 30 6 -0.000000034 0.000000671 -0.000000348 31 6 -0.000000291 0.000000907 -0.000000050 32 1 0.000000196 -0.000000551 -0.000000885 33 1 0.000000103 -0.000000686 0.000000655 34 1 0.000000145 -0.000001174 0.000000365 35 1 -0.000000030 0.000000877 -0.000001079 36 1 0.000000047 0.000000623 -0.000001270 37 1 0.000000108 0.000000306 -0.000001788 38 1 -0.000000197 0.000000615 0.000000778 39 1 -0.000000174 0.000001227 0.000000272 40 1 0.000000120 -0.000000808 -0.000000297 41 1 -0.000000213 0.000001410 0.000000237 42 1 0.000000082 -0.000001385 0.000001456 43 1 0.000000324 -0.000001668 -0.000000903 44 1 -0.000000262 0.000000520 0.000002659 45 1 0.000000186 -0.000000996 -0.000000799 46 1 -0.000000099 0.000000870 -0.000000217 47 1 0.000000065 -0.000000355 -0.000000592 48 1 -0.000000214 0.000001500 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000113 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.09D-11 DEPred=-2.23D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.30733771D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Quartic linear search produced a step of -0.21858. Iteration 1 RMS(Cart)= 0.00005461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89323 A23 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 -0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 -0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 -0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 -0.00000 2.11116 A50 2.12278 -0.00000 -0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A54 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 -0.00000 0.00000 0.00000 2.10712 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 -0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A71 2.07291 0.00000 -0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 -0.00000 0.00000 0.00000 2.07181 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 0.00000 0.00000 3.14116 D1 0.00650 -0.00000 -0.00000 -0.00000 -0.00001 0.00650 D2 3.12269 -0.00000 -0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00000 0.00001 -0.00447 D4 3.13254 0.00000 0.00000 -0.00001 -0.00001 3.13253 D5 -2.79056 0.00000 -0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 0.00000 -0.71126 D7 1.41281 -0.00000 -0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 -0.00000 -0.00000 -0.00000 3.11001 D9 0.00037 -0.00000 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0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 -0.00000 -0.00000 -0.00001 -0.00001 -0.00811 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 -0.00001 -0.00001 -0.90784 D31 1.25810 0.00000 0.00000 -0.00001 -0.00001 1.25809 D32 -2.97603 -0.00000 0.00000 -0.00001 -0.00001 -2.97604 D33 -2.97807 0.00000 0.00000 -0.00001 -0.00001 -2.97808 D34 -0.81215 0.00000 0.00000 -0.00001 -0.00001 -0.81216 D35 1.23691 -0.00000 0.00000 -0.00001 -0.00001 1.23690 D36 1.18837 -0.00000 0.00000 -0.00001 -0.00001 1.18837 D37 -2.92889 0.00000 0.00000 -0.00001 -0.00001 -2.92890 D38 -0.87983 -0.00000 0.00000 -0.00001 -0.00001 -0.87984 D39 1.16345 0.00000 0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 -0.00000 -0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 -0.00000 -0.00000 -0.00000 -0.00000 -3.06912 D43 1.12959 -0.00000 -0.00000 -0.00000 -0.00000 1.12959 D44 -0.97028 -0.00000 -0.00000 -0.00000 -0.00000 -0.97028 D45 -0.96422 0.00000 0.00000 -0.00000 -0.00000 -0.96422 D46 -3.04869 -0.00000 -0.00000 -0.00000 -0.00000 -3.04869 D47 1.13463 0.00000 0.00000 -0.00000 -0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 0.00000 -0.00000 -0.00000 1.13460 D51 -1.99974 -0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 0.00000 -0.00001 -0.00001 1.12553 D55 -0.97632 -0.00000 0.00000 -0.00001 -0.00001 -0.97633 D56 -3.06660 -0.00000 0.00000 -0.00001 -0.00001 -3.06661 D57 -1.06945 0.00000 0.00000 -0.00001 -0.00001 -1.06946 D58 3.11187 0.00000 0.00000 -0.00001 -0.00001 3.11187 D59 1.02160 0.00000 0.00000 -0.00001 -0.00001 1.02159 D60 -3.11832 0.00000 0.00000 -0.00001 -0.00001 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00001 -0.00001 1.06300 D62 -1.02727 0.00000 0.00000 -0.00001 -0.00001 -1.02728 D63 1.93801 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-0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00189 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 -0.00000 -0.00000 0.00001 0.00001 -3.13462 D87 3.13829 -0.00000 -0.00000 -0.00001 -0.00001 3.13828 D88 0.00177 0.00000 0.00000 0.00001 0.00001 0.00177 D89 -3.04037 -0.00000 -0.00000 0.00011 0.00010 -3.04027 D90 0.10197 -0.00000 -0.00000 0.00011 0.00010 0.10207 D91 0.10662 -0.00000 -0.00000 0.00011 0.00011 0.10672 D92 -3.03423 -0.00000 -0.00000 0.00011 0.00011 -3.03412 D93 3.14154 -0.00000 -0.00000 0.00000 0.00000 3.14155 D94 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 -0.00000 0.00001 0.00001 -3.13602 D102 0.01370 -0.00000 -0.00000 0.00001 0.00001 0.01372 D103 0.00483 0.00000 -0.00000 0.00001 0.00001 0.00483 D104 -3.12863 0.00000 -0.00000 0.00001 0.00001 -3.12862 D105 3.13689 0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00001 -0.00001 -0.00271 D107 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00001 -0.00001 3.13960 D109 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00001 -0.00001 3.13118 D112 -0.00659 -0.00000 0.00000 -0.00001 -0.00001 -0.00660 D113 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00001 -0.00001 3.13683 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.201262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730700 2.573164 2 9 0 -3.567925 -1.090226 1.752933 3 9 0 -7.014338 -1.105444 -1.411775 4 8 0 -0.869909 0.259103 -1.274018 5 7 0 -2.106312 2.040721 0.703463 6 7 0 1.543502 -1.027877 0.242246 7 7 0 -1.797453 2.734069 -0.414108 8 7 0 -3.462438 3.760859 0.708550 9 7 0 8.630847 0.988212 -1.660708 10 6 0 -1.555182 -0.221021 -0.146497 11 6 0 -0.890259 -1.574978 0.260717 12 6 0 -1.417057 0.802590 1.005374 13 6 0 -3.035679 -0.462149 -0.472676 14 6 0 -0.804280 -2.529822 -0.933075 15 6 0 0.472516 -1.397046 0.874979 16 6 0 -3.968322 -0.881656 0.476788 17 6 0 -3.517363 -0.273648 -1.770360 18 6 0 2.644713 -0.978629 1.067326 19 6 0 -5.305812 -1.104439 0.193769 20 6 0 -4.851162 -0.484652 -2.106006 21 6 0 -3.101101 2.664952 1.355234 22 6 0 2.396624 -1.327514 2.372487 23 6 0 -5.725527 -0.896844 -1.112157 24 6 0 3.938127 -0.566813 0.502325 25 6 0 -2.640837 3.753583 -0.366425 26 6 0 5.121938 -0.609124 1.254104 27 6 0 3.997723 -0.116962 -0.824924 28 6 0 6.328542 -0.210071 0.703400 29 6 0 5.199887 0.283777 -1.386309 30 6 0 6.375428 0.240847 -0.624075 31 6 0 7.618757 0.652840 -1.196247 32 1 0 -1.537150 -2.017051 1.025123 33 1 0 -0.355847 1.022718 1.147678 34 1 0 -1.831631 0.413303 1.935267 35 1 0 -0.144050 -2.117041 -1.697035 36 1 0 -1.793264 -2.691000 -1.369713 37 1 0 -0.407316 -3.496463 -0.612034 38 1 0 -1.048414 1.217777 -1.335575 39 1 0 -2.809531 0.040296 -2.529204 40 1 0 -5.992643 -1.428039 0.966588 41 1 0 -5.212699 -0.335104 -3.117065 42 1 0 -3.517964 2.295173 2.281778 43 1 0 3.079462 -1.364487 3.209139 44 1 0 -2.653847 4.514870 -1.134250 45 1 0 5.107807 -0.964066 2.279477 46 1 0 3.082789 -0.086265 -1.405998 47 1 0 7.238817 -0.247670 1.292320 48 1 0 5.236024 0.631926 -2.413219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435150 0.000000 3 F 8.743755 4.679035 0.000000 4 O 4.622003 4.273455 6.295631 0.000000 5 N 5.083334 3.611167 6.201718 2.934840 0.000000 6 N 2.562674 5.330361 8.716560 3.127288 4.790632 7 N 5.942551 4.738762 6.553860 2.779431 1.350959 8 N 7.164016 4.963355 6.386914 4.786865 2.190429 9 N 9.355742 12.836779 15.786614 9.536535 11.044621 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835581 3.103481 6.365692 2.391586 3.840325 12 C 3.680098 2.961052 6.388486 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915053 4.113978 6.389274 2.810455 5.026272 15 C 1.751725 4.146095 7.833725 3.027065 4.300932 16 C 5.226474 1.353649 3.590956 3.737220 3.472572 17 C 6.256464 3.617036 3.612382 2.745759 3.669765 18 C 2.539317 6.251351 9.972928 4.400732 5.641021 19 C 6.530447 2.334833 2.344533 4.867328 4.515376 20 C 7.399084 4.111548 2.355137 4.134701 4.669564 21 C 5.965344 3.804925 6.098004 4.204675 1.343158 22 C 1.713465 6.001333 10.145745 5.146318 5.865754 23 C 7.491595 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627503 11.131504 5.191795 6.585964 25 C 7.083194 5.367835 6.620454 4.021355 2.089085 26 C 4.708440 8.717455 12.435532 6.561056 7.718321 27 C 4.974107 8.051809 11.071900 4.902750 6.652128 28 C 6.082934 9.990808 13.539132 7.479840 8.729995 29 C 6.292517 9.413674 12.293001 6.070884 7.799650 30 C 6.769714 10.309811 13.480312 7.274453 8.771649 31 C 8.195132 11.699479 14.739928 8.498148 10.005602 32 H 2.771166 2.347927 6.063752 3.303353 4.110100 33 H 3.289631 3.892084 7.444151 2.590749 2.073110 34 H 3.410934 2.304032 6.353718 3.353833 2.059437 35 H 4.378520 4.967852 6.950220 2.520293 5.186506 36 H 4.785723 3.932280 5.456681 3.092710 5.175447 37 H 3.819367 4.623040 7.071725 3.841418 5.939489 38 H 5.213672 4.605833 6.402766 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320668 3.866052 40 H 6.931597 2.571325 2.608551 5.840306 5.215851 41 H 8.354733 5.195418 2.597564 4.754969 5.467232 42 H 5.869567 3.426820 6.118101 4.878674 2.132741 43 H 2.448620 6.810544 11.104267 6.191307 6.690747 44 H 8.018316 6.370908 7.118907 4.616657 3.130240 45 H 4.440944 8.692611 12.672479 7.060917 7.972206 46 H 4.900063 7.430934 10.148435 3.969952 5.991716 47 H 6.784564 10.849320 14.532733 8.520231 9.639238 48 H 7.115451 9.891014 12.413409 6.222475 8.099896 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943261 2.255401 0.000000 9 N 7.610276 10.646665 12.631251 0.000000 10 C 3.225520 2.977056 4.497122 10.368715 0.000000 11 C 2.494565 4.454916 5.940356 10.045560 1.562417 12 C 3.563409 2.426982 3.608746 10.397251 1.547147 13 C 4.669054 3.428184 4.405817 11.816210 1.535060 14 C 3.024781 5.381846 7.023775 10.095922 2.552082 15 C 1.297555 4.886779 6.489650 8.870036 2.556952 16 C 5.518749 4.310433 4.675744 12.915276 2.578404 17 C 5.498345 3.720735 4.735532 12.214063 2.547520 18 C 1.376899 5.975920 7.738784 6.866180 4.436942 19 C 6.849913 5.235670 5.228208 14.214385 3.868260 20 C 6.833821 4.748454 5.279644 13.569532 3.843523 21 C 6.037223 2.198828 1.322792 12.228899 3.601930 22 C 2.314201 6.469300 7.936551 7.777840 4.815223 23 C 7.395293 5.394494 5.489148 14.489991 4.333707 24 C 2.452437 6.680759 8.575526 5.396150 5.542290 25 C 6.382909 1.324001 1.353016 11.677898 4.126075 26 C 3.742248 7.863704 9.648104 4.833224 6.833465 27 C 2.826981 6.471569 8.546523 4.835885 5.595162 28 C 4.876277 8.714848 10.565586 3.510769 7.929410 29 C 4.212099 7.477424 9.566317 3.513262 6.886429 30 C 5.070274 8.547294 10.533281 2.592311 7.958390 31 C 6.465508 9.675136 11.665373 1.162981 9.275061 32 H 3.328931 4.971145 6.098459 10.937708 2.144468 33 H 2.938073 2.728759 4.164272 9.415354 2.158745 34 H 4.041639 3.302527 3.920523 11.078132 2.193748 35 H 2.791938 5.283267 7.165769 9.308208 2.826721 36 H 4.061822 5.508591 6.980818 11.058181 2.766540 37 H 3.260276 6.386797 7.984137 10.143984 3.501834 38 H 3.774985 1.925954 4.058722 9.687441 1.934130 39 H 5.269803 3.571323 4.975131 11.512388 2.705360 40 H 7.581444 6.068697 5.778684 15.052821 4.731482 41 H 7.577015 5.328199 5.871598 13.982700 4.713250 42 H 6.389115 3.228093 2.150899 12.839196 4.010020 43 H 3.357817 7.328736 8.678628 7.750386 5.835043 44 H 7.087632 2.103157 2.149015 11.834644 4.960986 45 H 4.105929 8.283369 9.911702 5.634559 7.129718 46 H 2.443920 5.723189 7.881096 5.656883 4.807835 47 H 5.843628 9.667307 11.442288 3.490778 8.910966 48 H 4.841607 7.608236 9.756993 3.495431 7.210133 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530639 0.000000 14 C 1.531097 3.903595 3.076748 0.000000 15 C 1.505368 2.902738 3.872678 2.486453 0.000000 16 C 3.162571 3.102425 1.395453 3.836056 4.488343 17 C 3.566568 3.643388 1.396974 3.626594 4.917212 18 C 3.674545 4.435601 5.908064 4.278243 2.220476 19 C 4.441058 4.406572 2.451568 4.854408 5.825696 20 C 4.741197 4.809444 2.442182 4.683561 6.169302 21 C 4.905385 2.535113 3.622747 6.123514 5.431502 22 C 3.914640 4.577172 6.193038 4.755846 2.439171 23 C 5.071930 5.092635 2.798781 5.188194 6.527990 24 C 4.938429 5.550344 7.042411 5.329559 3.583102 25 C 5.643704 3.476756 4.235515 6.570785 6.145163 26 C 6.169782 6.694271 8.339670 6.602492 4.730929 27 C 5.215055 5.789250 7.050673 5.375205 4.117690 28 C 7.360029 7.817351 9.441151 7.677008 5.977574 29 C 6.577046 7.055017 8.319596 6.646185 5.503328 30 C 7.541239 7.980820 9.438542 7.701967 6.306681 31 C 8.915675 9.301371 10.737028 9.008116 7.717562 32 H 1.094629 2.822266 2.628062 2.152805 2.108484 33 H 2.796484 1.093103 3.465816 4.141397 2.572121 34 H 2.764699 1.090008 2.830960 4.236133 3.116195 35 H 2.164129 4.177057 3.549541 1.090838 2.741132 36 H 2.172378 4.241196 2.704820 1.093033 3.441906 37 H 2.164955 4.702919 4.016812 1.093180 2.718982 38 H 3.220659 2.405893 2.741527 3.777050 3.746609 39 H 3.751849 3.874702 2.129061 3.629623 4.942291 40 H 5.153074 5.090501 3.427544 5.633983 6.465883 41 H 5.624072 5.718020 3.427586 5.387091 7.027503 42 H 5.095841 2.875903 3.927141 6.401557 5.615647 43 H 4.949362 5.456325 7.194785 5.796499 3.499362 44 H 6.491720 4.459671 5.035295 7.286224 6.982972 45 H 6.358097 6.878827 8.610611 6.908317 4.862716 46 H 4.558434 5.182026 6.200648 4.615619 3.706013 47 H 8.301073 8.724078 10.427199 8.651705 6.875905 48 H 7.039297 7.481938 8.566434 6.976586 6.133513 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820605 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154888 2.424832 0.000000 21 C 3.755286 4.310219 6.809769 4.518635 4.996289 22 C 6.656200 7.297195 1.373577 8.007752 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912756 7.799703 1.470285 9.264699 9.168519 25 C 4.894759 4.354070 7.237853 5.569227 5.086680 26 C 9.127504 9.159555 2.511586 10.493218 10.524665 27 C 8.107841 7.575944 2.480669 9.411090 8.948695 28 C 10.321230 10.152112 3.780703 11.679803 11.530565 29 C 9.427906 8.743492 3.760705 10.714172 10.106039 30 C 10.462556 9.972261 4.273897 11.786858 11.347193 31 C 11.807375 11.189332 5.703206 13.117341 12.554697 32 H 2.738684 3.843881 4.309070 3.965705 4.809874 33 H 4.138443 4.493406 3.607660 5.471462 5.750347 34 H 2.893013 4.128591 4.767437 4.172084 5.124039 35 H 4.569107 3.844829 4.088383 5.589659 4.998885 36 H 3.378486 2.996102 5.344812 4.159284 3.841984 37 H 4.550111 4.626083 4.298211 5.510568 5.572318 38 H 4.027175 2.917036 4.923142 5.084980 4.237065 39 H 3.350937 1.084173 6.612263 3.867352 2.150098 40 H 2.153211 3.866590 8.649627 1.083376 3.410835 41 H 3.842261 2.166000 8.925367 3.400318 1.084118 42 H 3.681447 4.797777 7.083168 4.371904 5.362601 43 H 7.574307 8.336872 2.219292 8.914757 9.587475 44 H 5.783233 4.907158 7.943565 6.353990 5.546866 45 H 9.253788 9.553607 2.745241 10.621362 10.892353 46 H 7.341369 6.612857 2.665625 8.600265 7.974729 47 H 11.254643 11.183742 4.657328 12.621750 12.560747 48 H 9.765401 8.823555 4.628496 10.997347 10.153445 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065770 8.848591 0.000000 24 C 7.792463 2.540159 9.803146 0.000000 25 C 2.088318 7.661279 5.630089 7.918542 0.000000 26 C 8.851450 3.032195 11.106281 1.402987 9.050967 27 C 7.930034 3.775234 9.758705 1.402678 7.698170 28 C 9.879717 4.415259 12.209361 2.425238 9.864321 29 C 9.060488 4.958134 10.992438 2.425382 8.634620 30 C 9.979907 5.222071 12.164115 2.803842 9.679811 31 C 11.201518 6.627846 13.434229 4.233171 10.749999 32 H 4.947329 4.214905 4.833770 5.688160 6.037777 33 H 3.205687 3.820974 6.133926 4.623991 3.869278 34 H 2.649135 4.593446 5.115242 6.025285 4.136432 35 H 6.397496 4.862035 5.743157 4.889229 6.516801 36 H 6.149960 5.780858 4.329899 6.392616 6.577053 37 H 7.006401 4.633982 5.940666 5.357939 7.590264 38 H 3.680800 5.665379 5.137794 5.606088 3.147280 39 H 4.697094 7.280215 3.374801 7.422239 4.300532 40 H 5.026395 8.506848 2.162106 9.978850 6.313536 41 H 5.784518 9.435139 2.144341 9.843337 5.558584 42 H 1.081201 6.936457 5.155687 8.182341 3.147903 43 H 7.607411 1.080566 9.819375 2.949650 8.467651 44 H 3.133650 8.481622 6.222729 8.482688 1.081334 45 H 9.022757 2.737016 11.352040 2.164308 9.449788 46 H 7.309863 4.035898 8.850413 2.145746 6.970297 47 H 10.742496 5.077367 13.201407 3.408885 10.787447 48 H 9.372411 5.899541 11.143855 3.409092 8.716596 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402752 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810151 6.137413 8.076991 7.516414 8.392071 33 H 5.716674 4.913614 6.811622 6.150878 7.004320 34 H 7.061266 6.471569 8.276141 7.777653 8.598593 35 H 6.222031 4.681365 7.161918 5.866697 7.015303 36 H 7.683661 6.360660 8.741655 7.599587 8.710869 37 H 6.510902 5.556142 7.609371 6.806646 7.744239 38 H 6.936660 5.244596 7.785605 6.317926 7.521573 39 H 8.811547 7.019117 9.696225 8.094212 9.382602 40 H 11.148418 10.234054 12.384035 11.564565 12.581120 41 H 11.224390 9.493860 12.157788 10.573574 11.867241 42 H 9.172730 8.482661 10.282081 9.669617 10.513964 43 H 2.926508 4.321248 4.262385 5.322698 5.304151 44 H 9.613656 8.111284 10.314327 8.924507 10.002768 45 H 1.085161 3.403994 2.131366 3.873445 3.389586 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320162 3.263540 0.000000 34 H 9.958594 2.611839 1.780343 0.000000 35 H 8.257372 3.059554 4.242091 4.737530 0.000000 36 H 9.989869 2.501008 4.711171 4.534431 1.776647 37 H 9.054052 2.479006 4.849973 4.878902 1.774638 38 H 8.686680 4.034336 2.585390 3.458181 3.474124 39 H 10.530963 4.299403 4.528265 4.585512 3.528653 40 H 13.938369 4.494639 6.149185 4.652193 6.463409 41 H 13.011988 5.787600 6.604599 6.125176 5.557246 42 H 11.782210 4.908980 3.592257 2.550534 6.832414 43 H 6.639445 5.148677 4.663659 5.376070 5.918439 44 H 10.974767 6.969641 4.762681 5.188528 7.113230 45 H 4.582566 6.843802 5.922819 7.083179 6.687600 46 H 4.600573 5.566159 4.424401 5.963652 3.823774 47 H 2.673619 8.956545 7.701540 9.117198 8.181535 48 H 2.675607 8.044573 6.640913 8.301137 6.083990 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979260 4.812336 0.000000 39 H 3.136430 4.685599 2.431614 0.000000 40 H 4.968718 6.161681 6.061823 4.950633 0.000000 41 H 4.505110 6.273840 4.788154 2.502343 4.298725 42 H 6.416378 7.182850 4.510510 5.360214 4.660050 43 H 6.816816 5.595026 6.660471 8.341597 9.345382 44 H 7.260896 8.336730 3.672706 4.689557 7.132969 45 H 7.995228 6.722384 7.465125 9.317531 11.187446 46 H 5.528278 4.943750 4.332704 5.999754 9.475917 47 H 9.728040 8.523178 8.816550 10.754360 13.287999 48 H 7.844847 7.220467 6.403023 8.068112 11.905861 41 42 43 44 45 41 H 0.000000 42 H 6.240031 0.000000 43 H 10.480478 7.601259 0.000000 44 H 5.831083 4.164493 9.289925 0.000000 45 H 11.663236 9.220985 2.266890 10.095323 0.000000 46 H 8.473771 7.927224 4.788879 7.358891 4.295807 47 H 13.209487 11.097451 4.713990 11.244324 2.455383 48 H 10.516956 10.071827 6.344079 8.886118 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483287 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710891760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000005 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3101 360. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 5 cycles NFock= 5 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 0.000000139 -0.000001078 -0.000001068 2 9 0.000000105 -0.000001116 -0.000000379 3 9 -0.000000042 0.000000391 -0.000000011 4 8 -0.000000019 0.000000601 0.000000111 5 7 0.000000095 -0.000000665 0.000001435 6 7 0.000000278 0.000000481 -0.000000687 7 7 -0.000000292 0.000000040 0.000001509 8 7 -0.000000208 -0.000000458 0.000002085 9 7 -0.000000058 0.000001357 -0.000000097 10 6 -0.000000085 -0.000000033 0.000000251 11 6 -0.000000023 -0.000000134 -0.000000768 12 6 0.000000072 -0.000000465 0.000000701 13 6 -0.000000019 0.000000154 -0.000000354 14 6 0.000000116 0.000000419 -0.000001292 15 6 0.000000157 -0.000001094 -0.000000420 16 6 -0.000000172 -0.000000455 0.000000127 17 6 -0.000000003 0.000000741 0.000000272 18 6 -0.000000083 -0.000000530 -0.000000725 19 6 0.000000351 -0.000000361 0.000000072 20 6 -0.000000269 0.000000875 0.000000181 21 6 0.000000082 -0.000001116 0.000001706 22 6 0.000000403 -0.000001350 -0.000000802 23 6 -0.000000028 0.000000397 -0.000000283 24 6 0.000000043 -0.000000076 -0.000000541 25 6 -0.000000252 0.000000375 0.000002379 26 6 0.000000168 -0.000000338 -0.000000492 27 6 -0.000000063 0.000000495 -0.000000508 28 6 0.000000076 -0.000000195 -0.000000255 29 6 -0.000000236 0.000000973 -0.000000178 30 6 -0.000000017 0.000000725 -0.000000428 31 6 -0.000000246 0.000000855 -0.000000053 32 1 0.000000223 -0.000000617 -0.000000995 33 1 -0.000000033 -0.000000644 0.000000636 34 1 0.000000135 -0.000001120 0.000000345 35 1 0.000000010 0.000000918 -0.000001093 36 1 0.000000047 0.000000701 -0.000001217 37 1 0.000000067 0.000000331 -0.000001748 38 1 -0.000000249 0.000000596 0.000000852 39 1 -0.000000163 0.000001192 0.000000273 40 1 0.000000080 -0.000000823 -0.000000303 41 1 -0.000000228 0.000001412 0.000000203 42 1 0.000000052 -0.000001332 0.000001525 43 1 0.000000284 -0.000001628 -0.000000935 44 1 -0.000000259 0.000000464 0.000002622 45 1 0.000000213 -0.000000942 -0.000000864 46 1 -0.000000045 0.000000908 -0.000000181 47 1 0.000000132 -0.000000367 -0.000000579 48 1 -0.000000233 0.000001533 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000733 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 0.000000068 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= 7.73D-12 DEPred=-4.20D-11 R=-1.84D-01 Trust test=-1.84D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.82816914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65332 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89323 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.110872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730755 2.573137 2 9 0 -3.567917 -1.090218 1.752938 3 9 0 -7.014350 -1.105424 -1.411747 4 8 0 -0.869918 0.259104 -1.274032 5 7 0 -2.106298 2.040718 0.703468 6 7 0 1.543499 -1.027870 0.242237 7 7 0 -1.797453 2.734067 -0.414107 8 7 0 -3.462419 3.760861 0.708575 9 7 0 8.630847 0.988231 -1.660687 10 6 0 -1.555182 -0.221022 -0.146506 11 6 0 -0.890261 -1.574984 0.260695 12 6 0 -1.417044 0.802584 1.005368 13 6 0 -3.035683 -0.462145 -0.472675 14 6 0 -0.804281 -2.529816 -0.933106 15 6 0 0.472514 -1.397063 0.874961 16 6 0 -3.968322 -0.881647 0.476796 17 6 0 -3.517374 -0.273643 -1.770356 18 6 0 2.644710 -0.978643 1.067318 19 6 0 -5.305813 -1.104424 0.193785 20 6 0 -4.851177 -0.484641 -2.105994 21 6 0 -3.101077 2.664951 1.355252 22 6 0 2.396622 -1.327565 2.372470 23 6 0 -5.725537 -0.896828 -1.112139 24 6 0 3.938124 -0.566813 0.502326 25 6 0 -2.640832 3.753585 -0.366411 26 6 0 5.121918 -0.609035 1.254139 27 6 0 3.997739 -0.117041 -0.824949 28 6 0 6.328522 -0.209978 0.703440 29 6 0 5.199903 0.283702 -1.386329 30 6 0 6.375427 0.240857 -0.624063 31 6 0 7.618757 0.652854 -1.196230 32 1 0 -1.537153 -2.017063 1.025095 33 1 0 -0.355832 1.022708 1.147662 34 1 0 -1.831611 0.413294 1.935262 35 1 0 -0.144042 -2.117033 -1.697057 36 1 0 -1.793264 -2.690980 -1.369753 37 1 0 -0.407330 -3.496464 -0.612071 38 1 0 -1.048425 1.217778 -1.335584 39 1 0 -2.809546 0.040296 -2.529205 40 1 0 -5.992643 -1.428021 0.966608 41 1 0 -5.212720 -0.335094 -3.117051 42 1 0 -3.517929 2.295172 2.281801 43 1 0 3.079462 -1.364570 3.209119 44 1 0 -2.653848 4.514873 -1.134234 45 1 0 5.107772 -0.963903 2.279537 46 1 0 3.082818 -0.086409 -1.406047 47 1 0 7.238783 -0.247508 1.292386 48 1 0 5.236054 0.631787 -2.413260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622018 4.273455 6.295630 0.000000 5 N 5.083352 3.611160 6.201719 2.934841 0.000000 6 N 2.562674 5.330354 8.716562 3.127292 4.790614 7 N 5.942575 4.738753 6.553854 2.779430 1.350959 8 N 7.164034 4.963345 6.386917 4.786867 2.190430 9 N 9.355743 12.836769 15.786626 9.536543 11.044602 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103487 6.365691 2.391585 3.840325 12 C 3.680114 2.961050 6.388488 2.406321 1.448858 13 C 5.016756 2.372994 4.138291 2.419280 2.917429 14 C 3.915044 4.113995 6.389284 2.810448 5.026271 15 C 1.751723 4.146093 7.833724 3.027075 4.300932 16 C 5.226469 1.353648 3.590956 3.737221 3.472567 17 C 6.256463 3.617036 3.612382 2.745758 3.669770 18 C 2.539317 6.251341 9.972928 4.400744 5.641011 19 C 6.530438 2.334832 2.344533 4.867327 4.515373 20 C 7.399080 4.111549 2.355137 4.134700 4.669569 21 C 5.965358 3.804916 6.098010 4.204677 1.343158 22 C 1.713465 6.001323 10.145740 5.146336 5.865764 23 C 7.491587 3.591850 1.339521 4.993939 5.002449 24 C 3.981113 7.627492 11.131508 5.191806 6.585948 25 C 7.083217 5.367825 6.620450 4.021357 2.089086 26 C 4.708440 8.717429 12.435528 6.561052 7.718260 27 C 4.974109 8.051815 11.071917 4.902779 6.652161 28 C 6.082934 9.990785 13.539132 7.479837 8.729938 29 C 6.292519 9.413677 12.293018 6.070909 7.799675 30 C 6.769715 10.309801 13.480321 7.274463 8.771630 31 C 8.195133 11.699468 14.739939 8.498157 10.005584 32 H 2.771163 2.347935 6.063742 3.303351 4.110104 33 H 3.289658 3.892083 7.444152 2.590749 2.073110 34 H 3.410942 2.304029 6.353721 3.353833 2.059436 35 H 4.378508 4.967870 6.950244 2.520292 5.186507 36 H 4.785717 3.932306 5.456693 3.092689 5.175441 37 H 3.819354 4.623051 7.071723 3.841415 5.939488 38 H 5.213693 4.605828 6.402759 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320666 3.866060 40 H 6.931587 2.571326 2.608549 5.840306 5.215848 41 H 8.354729 5.195418 2.597565 4.754968 5.467238 42 H 5.869575 3.426815 6.118114 4.878677 2.132741 43 H 2.448619 6.810535 11.104261 6.191329 6.690768 44 H 8.018341 6.370897 7.118900 4.616657 3.130240 45 H 4.440944 8.692574 12.672468 7.060905 7.972111 46 H 4.900066 7.430955 10.148460 3.970003 5.991798 47 H 6.784564 10.849288 14.532727 8.520222 9.639157 48 H 7.115453 9.891027 12.413434 6.222509 8.099951 6 7 8 9 10 6 N 0.000000 7 N 5.073945 0.000000 8 N 6.943244 2.255401 0.000000 9 N 7.610275 10.646659 12.631230 0.000000 10 C 3.225515 2.977055 4.497123 10.368714 0.000000 11 C 2.494566 4.454915 5.940357 10.045560 1.562417 12 C 3.563389 2.426982 3.608746 10.397232 1.547147 13 C 4.669053 3.428179 4.405818 11.816213 1.535060 14 C 3.024788 5.381841 7.023776 10.095924 2.552082 15 C 1.297556 4.886786 6.489650 8.870035 2.556955 16 C 5.518747 4.310425 4.675739 12.915275 2.578405 17 C 5.498348 3.720734 4.735541 12.214075 2.547520 18 C 1.376898 5.975922 7.738774 6.866181 4.436942 19 C 6.849911 5.235660 5.228203 14.214386 3.868260 20 C 6.833825 4.748452 5.279653 13.569548 3.843523 21 C 6.037202 2.198828 1.322792 12.228872 3.601931 22 C 2.314201 6.469321 7.936560 7.777842 4.815229 23 C 7.395295 5.394487 5.489150 14.490000 4.333707 24 C 2.452437 6.680755 8.575508 5.396150 5.542289 25 C 6.382898 1.324002 1.353016 11.677888 4.126075 26 C 3.742252 7.863654 9.648030 4.833224 6.833449 27 C 2.826975 6.471619 8.546565 4.835884 5.595179 28 C 4.876280 8.714802 10.565516 3.510769 7.929396 29 C 4.212094 7.477465 9.566352 3.513262 6.886442 30 C 5.070274 8.547289 10.533261 2.592311 7.958389 31 C 6.465507 9.675131 11.665352 1.162981 9.275059 32 H 3.328932 4.971146 6.098462 10.937708 2.144467 33 H 2.938047 2.728762 4.164273 9.415328 2.158745 34 H 4.041615 3.302527 3.920523 11.078106 2.193748 35 H 2.791940 5.283266 7.165775 9.308204 2.826726 36 H 4.061826 5.508575 6.980815 11.058179 2.766533 37 H 3.260296 6.386794 7.984137 10.143999 3.501833 38 H 3.774987 1.925953 4.058722 9.687451 1.934129 39 H 5.269807 3.571327 4.975145 11.512406 2.705359 40 H 7.581442 6.068687 5.778677 15.052821 4.731483 41 H 7.577021 5.328199 5.871610 13.982722 4.713250 42 H 6.389091 3.228093 2.150899 12.839161 4.010023 43 H 3.357817 7.328770 8.678650 7.750391 5.835053 44 H 7.087623 2.103157 2.149015 11.834640 4.960986 45 H 4.105938 8.283286 9.911584 5.634558 7.129692 46 H 2.443910 5.723292 7.881196 5.656882 4.807869 47 H 5.843633 9.667236 11.442185 3.490778 8.910945 48 H 4.841600 7.608312 9.757069 3.495431 7.210156 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395454 3.836070 4.488342 17 C 3.566565 3.643391 1.396973 3.626593 4.917213 18 C 3.674545 4.435589 5.908064 4.278245 2.220475 19 C 4.441060 4.406572 2.451568 4.854422 5.825694 20 C 4.741194 4.809448 2.442182 4.683564 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431499 22 C 3.914640 4.577177 6.193040 4.755841 2.439171 23 C 5.071929 5.092637 2.798781 5.188204 6.527989 24 C 4.938430 5.550326 7.042412 5.329564 3.583102 25 C 5.643705 3.476757 4.235513 6.570783 6.145168 26 C 6.169787 6.694220 8.339660 6.602521 4.730932 27 C 5.215051 5.789269 7.050689 5.375182 4.117688 28 C 7.360033 7.817304 9.441143 7.677032 5.977576 29 C 6.577043 7.055029 8.319611 6.646166 5.503326 30 C 7.541239 7.980801 9.438545 7.701971 6.306682 31 C 8.915675 9.301351 10.737031 9.008118 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830962 4.236135 3.116187 35 H 2.164129 4.177056 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093032 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741522 3.777043 3.746620 39 H 3.751843 3.874706 2.129061 3.629613 4.942293 40 H 5.153078 5.090501 3.427545 5.634000 6.465881 41 H 5.624068 5.718024 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927149 6.401564 5.615642 43 H 4.949361 5.456339 7.194789 5.796490 3.499361 44 H 6.491720 4.459672 5.035292 7.286220 6.982979 45 H 6.358108 6.878750 8.610592 6.908367 4.862723 46 H 4.558425 5.182083 6.200679 4.615567 3.706008 47 H 8.301080 8.724014 10.427184 8.651742 6.875908 48 H 7.039290 7.481972 8.566458 6.976550 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755283 4.310228 6.809754 4.518634 4.996299 22 C 6.656195 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799711 1.470285 9.264696 9.168527 25 C 4.894752 4.354073 7.237853 5.569219 5.086682 26 C 9.127488 9.159554 2.511587 10.493205 10.524666 27 C 8.107853 7.575965 2.480669 9.411101 8.948716 28 C 10.321216 10.152113 3.780704 11.679792 11.530569 29 C 9.427916 8.743514 3.760706 10.714184 10.106061 30 C 10.462554 9.972273 4.273897 11.786859 11.347207 31 C 11.807374 11.189345 5.703207 13.117343 12.554713 32 H 2.738682 3.843870 4.309070 3.965701 4.809864 33 H 4.138443 4.493408 3.607646 5.471462 5.750349 34 H 2.893014 4.128594 4.767417 4.172085 5.124043 35 H 4.569128 3.844845 4.088379 5.589682 4.998905 36 H 3.378506 2.996090 5.344813 4.159305 3.841980 37 H 4.550117 4.626075 4.298223 5.510572 5.572312 38 H 4.027170 2.917031 4.923155 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410834 41 H 3.842262 2.166000 8.925374 3.400319 1.084119 42 H 3.681450 4.797790 7.083146 4.371910 5.362616 43 H 7.574302 8.336879 2.219292 8.914749 9.587478 44 H 5.783224 4.907160 7.943568 6.353980 5.546865 45 H 9.253762 9.553599 2.745244 10.621340 10.892348 46 H 7.341394 6.612890 2.665625 8.600288 7.974760 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765420 8.823584 4.628496 10.997367 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065775 8.848587 0.000000 24 C 7.792440 2.540159 9.803150 0.000000 25 C 2.088318 7.661298 5.630085 7.918535 0.000000 26 C 8.851375 3.032192 11.106276 1.402987 9.050907 27 C 7.930065 3.775239 9.758721 1.402679 7.698222 28 C 9.879646 4.415257 12.209358 2.425239 9.864265 29 C 9.060512 4.958138 10.992455 2.425382 8.634665 30 C 9.979882 5.222073 12.164122 2.803842 9.679802 31 C 11.201492 6.627847 13.434238 4.233171 10.749990 32 H 4.947334 4.214904 4.833762 5.688161 6.037779 33 H 3.205686 3.820986 6.133927 4.623969 3.869280 34 H 2.649134 4.593440 5.115245 6.025259 4.136433 35 H 6.397501 4.862025 5.743180 4.889227 6.516804 36 H 6.149960 5.780854 4.329909 6.392618 6.577042 37 H 7.006402 4.633978 5.940665 5.357957 7.590263 38 H 3.680800 5.665403 5.137787 5.606100 3.147280 39 H 4.697106 7.280222 3.374801 7.422251 4.300542 40 H 5.026392 8.506839 2.162105 9.978846 6.313526 41 H 5.784530 9.435142 2.144341 9.843349 5.558590 42 H 1.081200 6.936451 5.155699 8.182311 3.147902 43 H 7.607425 1.080565 9.819371 2.949651 8.467684 44 H 3.133651 8.481645 6.222722 8.482686 1.081334 45 H 9.022643 2.737010 11.352028 2.164310 9.449687 46 H 7.309946 4.035904 8.850439 2.145746 6.970406 47 H 10.742396 5.077364 13.201400 3.408886 10.787360 48 H 9.372469 5.899546 11.143880 3.409092 8.716682 26 27 28 29 30 26 C 0.000000 27 C 2.414217 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788392 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076996 7.516410 8.392071 33 H 5.716613 4.913634 6.811566 6.150888 7.004295 34 H 7.061207 6.471579 8.276087 7.777657 8.598567 35 H 6.222053 4.681334 7.161936 5.866671 7.015300 36 H 7.683686 6.360635 8.741676 7.599565 8.710868 37 H 6.510958 5.556118 7.609419 6.806628 7.744256 38 H 6.936645 5.244641 7.785593 6.317965 7.521584 39 H 8.811551 7.019143 9.696232 8.094237 9.382618 40 H 11.148402 10.234064 12.384022 11.564575 12.581118 41 H 11.224396 9.493883 12.157798 10.573600 11.867260 42 H 9.172648 8.482684 10.282004 9.669632 10.513931 43 H 2.926501 4.321257 4.262382 5.322707 5.304155 44 H 9.613600 8.111344 10.314274 8.924560 10.002765 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147855 3.873564 1.084823 3.408039 2.157929 48 H 3.873304 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320137 3.263549 0.000000 34 H 9.958568 2.611847 1.780343 0.000000 35 H 8.257369 3.059554 4.242082 4.737530 0.000000 36 H 9.989868 2.501011 4.711164 4.534436 1.776647 37 H 9.054068 2.479001 4.849972 4.878903 1.774639 38 H 8.686691 4.034335 2.585392 3.458180 3.474124 39 H 10.530980 4.299390 4.528267 4.585515 3.528661 40 H 13.938368 4.494639 6.149186 4.652195 6.463434 41 H 13.012009 5.787588 6.604602 6.125181 5.557264 42 H 11.782176 4.908987 3.592255 2.550534 6.832421 43 H 6.639449 5.148674 4.663683 5.376071 5.918424 44 H 10.974764 6.969641 4.762683 5.188529 7.113232 45 H 4.582564 6.843815 5.922730 7.083095 6.687642 46 H 4.600573 5.566149 4.424464 5.963695 3.823708 47 H 2.673619 8.956552 7.701465 9.117126 8.181565 48 H 2.675608 8.044566 6.640947 8.301161 6.083945 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979238 4.812333 0.000000 39 H 3.136403 4.685586 2.431612 0.000000 40 H 4.968745 6.161689 6.061817 4.950633 0.000000 41 H 4.505100 6.273831 4.788150 2.502344 4.298725 42 H 6.416387 7.182853 4.510510 5.360229 4.660055 43 H 6.816809 5.595015 6.660503 8.341608 9.345371 44 H 7.260881 8.336727 3.672705 4.689566 7.132957 45 H 7.995274 6.722471 7.465092 9.317528 11.187421 46 H 5.528226 4.943683 4.332787 5.999790 9.475938 47 H 9.728073 8.523246 8.816525 10.754362 13.287979 48 H 7.844807 7.220424 6.403081 8.068146 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240049 0.000000 43 H 10.480483 7.601263 0.000000 44 H 5.831086 4.164493 9.289963 0.000000 45 H 11.663237 9.220862 2.266870 10.095225 0.000000 46 H 8.473802 7.927295 4.788890 7.359009 4.295808 47 H 13.209494 11.097343 4.713984 11.244239 2.455381 48 H 10.516989 10.071875 6.344090 8.886215 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708785261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 775. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3373. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3091 1984. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000477 -0.000001594 -0.000000682 2 9 0.000000283 -0.000001113 -0.000000076 3 9 -0.000000030 0.000000449 -0.000000082 4 8 -0.000000138 0.000000725 0.000000415 5 7 -0.000000206 -0.000000035 0.000000787 6 7 0.000000050 -0.000000455 -0.000000564 7 7 -0.000000239 0.000000141 0.000001837 8 7 -0.000000381 -0.000000587 0.000002500 9 7 -0.000000251 0.000001207 0.000000018 10 6 -0.000000018 0.000000080 -0.000000132 11 6 0.000000051 -0.000000129 -0.000000814 12 6 0.000000050 -0.000000646 0.000000498 13 6 0.000000003 -0.000000035 0.000000438 14 6 -0.000000020 0.000000557 -0.000001189 15 6 0.000000055 -0.000000026 -0.000000979 16 6 0.000000261 -0.000000390 -0.000000582 17 6 -0.000000196 0.000000807 0.000000051 18 6 0.000000319 -0.000000290 -0.000000431 19 6 -0.000000267 -0.000000350 -0.000000468 20 6 -0.000000027 0.000000891 0.000000083 21 6 0.000000010 -0.000000856 0.000001893 22 6 0.000000036 -0.000001050 -0.000001003 23 6 -0.000000060 0.000000206 0.000000361 24 6 0.000000032 -0.000000189 -0.000000544 25 6 0.000000368 -0.000000419 0.000002052 26 6 0.000000012 -0.000000398 -0.000000798 27 6 -0.000000027 0.000000572 -0.000000075 28 6 0.000000042 -0.000000015 -0.000000852 29 6 0.000000014 0.000001001 -0.000000114 30 6 -0.000000066 0.000000510 -0.000000044 31 6 -0.000000056 0.000001096 -0.000000214 32 1 0.000000139 -0.000000729 -0.000000828 33 1 0.000000031 -0.000000659 0.000000609 34 1 0.000000087 -0.000001122 0.000000449 35 1 -0.000000022 0.000000873 -0.000001051 36 1 -0.000000006 0.000000597 -0.000001303 37 1 0.000000169 0.000000227 -0.000001813 38 1 -0.000000065 0.000000700 0.000000677 39 1 -0.000000216 0.000001230 0.000000261 40 1 0.000000204 -0.000000784 -0.000000276 41 1 -0.000000188 0.000001413 0.000000256 42 1 -0.000000010 -0.000001424 0.000001578 43 1 0.000000240 -0.000001573 -0.000000930 44 1 -0.000000377 0.000000523 0.000002673 45 1 0.000000208 -0.000001008 -0.000000787 46 1 -0.000000146 0.000000911 -0.000000240 47 1 0.000000057 -0.000000383 -0.000000623 48 1 -0.000000184 0.000001541 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000739 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 0.000000086 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.18D-12 DEPred=-4.11D-11 R=-7.74D-02 Trust test=-7.74D-02 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.26030209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60668 0.39332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65332 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 -0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.802707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730735 2.573147 2 9 0 -3.567918 -1.090221 1.752937 3 9 0 -7.014345 -1.105440 -1.411755 4 8 0 -0.869916 0.259108 -1.274027 5 7 0 -2.106307 2.040722 0.703465 6 7 0 1.543501 -1.027869 0.242241 7 7 0 -1.797455 2.734070 -0.414108 8 7 0 -3.462433 3.760860 0.708561 9 7 0 8.630851 0.988216 -1.660695 10 6 0 -1.555183 -0.221019 -0.146503 11 6 0 -0.890259 -1.574978 0.260703 12 6 0 -1.417051 0.802590 1.005370 13 6 0 -3.035682 -0.462146 -0.472675 14 6 0 -0.804279 -2.529814 -0.933096 15 6 0 0.472516 -1.397053 0.874968 16 6 0 -3.968321 -0.881651 0.476794 17 6 0 -3.517372 -0.273646 -1.770357 18 6 0 2.644712 -0.978636 1.067322 19 6 0 -5.305812 -1.104434 0.193781 20 6 0 -4.851173 -0.484649 -2.105997 21 6 0 -3.101091 2.664952 1.355242 22 6 0 2.396624 -1.327547 2.372476 23 6 0 -5.725533 -0.896840 -1.112144 24 6 0 3.938126 -0.566813 0.502326 25 6 0 -2.640837 3.753586 -0.366418 26 6 0 5.121928 -0.609074 1.254125 27 6 0 3.997734 -0.117007 -0.824937 28 6 0 6.328532 -0.210021 0.703424 29 6 0 5.199899 0.283732 -1.386319 30 6 0 6.375430 0.240849 -0.624067 31 6 0 7.618760 0.652843 -1.196236 32 1 0 -1.537151 -2.017057 1.025105 33 1 0 -0.355840 1.022716 1.147669 34 1 0 -1.831621 0.413301 1.935264 35 1 0 -0.144042 -2.117030 -1.697049 36 1 0 -1.793261 -2.690983 -1.369740 37 1 0 -0.407322 -3.496459 -0.612060 38 1 0 -1.048423 1.217781 -1.335581 39 1 0 -2.809543 0.040297 -2.529204 40 1 0 -5.992641 -1.428033 0.966603 41 1 0 -5.212714 -0.335102 -3.117054 42 1 0 -3.517949 2.295173 2.281788 43 1 0 3.079463 -1.364542 3.209126 44 1 0 -2.653851 4.514873 -1.134243 45 1 0 5.107788 -0.963973 2.279512 46 1 0 3.082808 -0.086346 -1.406025 47 1 0 7.238799 -0.247582 1.292359 48 1 0 5.236044 0.631845 -2.413241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083350 3.611164 6.201720 2.934840 0.000000 6 N 2.562674 5.330356 8.716562 3.127293 4.790623 7 N 5.942570 4.738758 6.553860 2.779430 1.350959 8 N 7.164033 4.963350 6.386916 4.786865 2.190430 9 N 9.355743 12.836773 15.786625 9.536544 11.044617 10 C 3.867718 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016757 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113988 6.389279 2.810449 5.026271 15 C 1.751724 4.146092 7.833723 3.027073 4.300933 16 C 5.226471 1.353649 3.590956 3.737221 3.472570 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251344 9.972928 4.400743 5.641019 19 C 6.530440 2.334832 2.344533 4.867328 4.515375 20 C 7.399082 4.111548 2.355137 4.134701 4.669567 21 C 5.965359 3.804920 6.098006 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146333 5.865766 23 C 7.491589 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627496 11.131508 5.191806 6.585960 25 C 7.083213 5.367831 6.620455 4.021355 2.089085 26 C 4.708440 8.717439 12.435530 6.561058 7.718291 27 C 4.974108 8.051812 11.071913 4.902771 6.652152 28 C 6.082934 9.990794 13.539134 7.479843 8.729968 29 C 6.292518 9.413676 12.293014 6.070903 7.799669 30 C 6.769714 10.309805 13.480320 7.274464 8.771644 31 C 8.195133 11.699473 14.739938 8.498158 10.005598 32 H 2.771164 2.347931 6.063743 3.303352 4.110104 33 H 3.289654 3.892082 7.444152 2.590750 2.073110 34 H 3.410944 2.304029 6.353718 3.353833 2.059437 35 H 4.378511 4.967863 6.950235 2.520291 5.186506 36 H 4.785719 3.932297 5.456687 3.092695 5.175442 37 H 3.819357 4.623046 7.071721 3.841416 5.939488 38 H 5.213688 4.605831 6.402765 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320668 3.866056 40 H 6.931588 2.571326 2.608550 5.840306 5.215850 41 H 8.354731 5.195418 2.597564 4.754969 5.467236 42 H 5.869579 3.426816 6.118105 4.878674 2.132741 43 H 2.448619 6.810537 11.104262 6.191324 6.690767 44 H 8.018336 6.370903 7.118907 4.616656 3.130240 45 H 4.440944 8.692588 12.672473 7.060914 7.972156 46 H 4.900065 7.430946 10.148452 3.969986 5.991767 47 H 6.784564 10.849300 14.532731 8.520231 9.639198 48 H 7.115452 9.891022 12.413427 6.222499 8.099932 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646668 12.631249 0.000000 10 C 3.225518 2.977055 4.497121 10.368717 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397244 1.547147 13 C 4.669054 3.428182 4.405816 11.816215 1.535060 14 C 3.024785 5.381842 7.023774 10.095920 2.552081 15 C 1.297555 4.886784 6.489652 8.870035 2.556955 16 C 5.518747 4.310430 4.675741 12.915277 2.578405 17 C 5.498348 3.720737 4.735535 12.214075 2.547520 18 C 1.376898 5.975925 7.738783 6.866181 4.436944 19 C 6.849912 5.235667 5.228205 14.214388 3.868260 20 C 6.833825 4.748456 5.279648 13.569546 3.843523 21 C 6.037213 2.198828 1.322792 12.228892 3.601930 22 C 2.314201 6.469318 7.936564 7.777841 4.815229 23 C 7.395295 5.394493 5.489149 14.490000 4.333708 24 C 2.452437 6.680762 8.575522 5.396150 5.542292 25 C 6.382904 1.324001 1.353016 11.677901 4.126074 26 C 3.742250 7.863680 9.648068 4.833224 6.833458 27 C 2.826977 6.471603 8.546553 4.835884 5.595174 28 C 4.876278 8.714827 10.565554 3.510769 7.929405 29 C 4.212096 7.477453 9.566344 3.513262 6.886439 30 C 5.070274 8.547297 10.533277 2.592311 7.958392 31 C 6.465507 9.675140 11.665370 1.162981 9.275063 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938060 2.728760 4.164273 9.415344 2.158745 34 H 4.041626 3.302527 3.920523 11.078121 2.193748 35 H 2.791939 5.283264 7.165771 9.308202 2.826724 36 H 4.061824 5.508579 6.980813 11.058176 2.766535 37 H 3.260288 6.386795 7.984136 10.143989 3.501833 38 H 3.774988 1.925952 4.058720 9.687452 1.934130 39 H 5.269808 3.571326 4.975136 11.512405 2.705360 40 H 7.581442 6.068694 5.778681 15.052822 4.731482 41 H 7.577020 5.328202 5.871603 13.982719 4.713250 42 H 6.389103 3.228093 2.150899 12.839184 4.010021 43 H 3.357817 7.328763 8.678651 7.750389 5.835052 44 H 7.087628 2.103157 2.149015 11.834651 4.960985 45 H 4.105934 8.283326 9.911641 5.634559 7.129706 46 H 2.443913 5.723252 7.881158 5.656883 4.807857 47 H 5.843630 9.667273 11.442238 3.490778 8.910956 48 H 4.841602 7.608285 9.757043 3.495431 7.210149 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836064 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435598 5.908065 4.278243 2.220476 19 C 4.441058 4.406572 2.451568 4.854416 5.825694 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905385 2.535113 3.622748 6.123514 5.431502 22 C 3.914640 4.577180 6.193041 4.755841 2.439171 23 C 5.071928 5.092636 2.798781 5.188199 6.527988 24 C 4.938429 5.550337 7.042414 5.329560 3.583102 25 C 5.643704 3.476756 4.235515 6.570782 6.145167 26 C 6.169785 6.694245 8.339666 6.602507 4.730931 27 C 5.215052 5.789264 7.050685 5.375189 4.117689 28 C 7.360031 7.817328 9.441149 7.677020 5.977575 29 C 6.577044 7.055027 8.319608 6.646172 5.503327 30 C 7.541239 7.980813 9.438547 7.701967 6.306681 31 C 8.915675 9.301364 10.737033 9.008114 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572124 34 H 2.764701 1.090007 2.830961 4.236135 3.116192 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777045 3.746616 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153075 5.090501 3.427544 5.633993 6.465880 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095842 2.875904 3.927143 6.401561 5.615646 43 H 4.949361 5.456339 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035294 7.286219 6.982977 45 H 6.358104 6.878786 8.610602 6.908345 4.862720 46 H 4.558428 5.182062 6.200669 4.615586 3.706010 47 H 8.301077 8.724045 10.427193 8.651724 6.875907 48 H 7.039293 7.481961 8.566451 6.976562 6.133511 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391475 8.154892 2.424832 0.000000 21 C 3.755283 4.310222 6.809765 4.518634 4.996293 22 C 6.656196 7.297199 1.373577 8.007746 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168526 25 C 4.894757 4.354073 7.237857 5.569225 5.086683 26 C 9.127495 9.159558 2.511587 10.493210 10.524668 27 C 8.107849 7.575960 2.480669 9.411098 8.948711 28 C 10.321222 10.152116 3.780704 11.679798 11.530571 29 C 9.427914 8.743510 3.760705 10.714181 10.106057 30 C 10.462556 9.972272 4.273897 11.786860 11.347206 31 C 11.807376 11.189344 5.703207 13.117344 12.554711 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493408 3.607656 5.471462 5.750348 34 H 2.893013 4.128592 4.767428 4.172084 5.124041 35 H 4.569120 3.844839 4.088379 5.589674 4.998898 36 H 3.378498 2.996092 5.344812 4.159296 3.841979 37 H 4.550113 4.626077 4.298217 5.510568 5.572312 38 H 4.027173 2.917035 4.923153 5.084977 4.237065 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681447 4.797781 7.083160 4.371905 5.362606 43 H 7.574304 8.336878 2.219292 8.914751 9.587478 44 H 5.783230 4.907161 7.943571 6.353987 5.546868 45 H 9.253773 9.553605 2.745243 10.621349 10.892352 46 H 7.341385 6.612881 2.665625 8.600280 7.974751 47 H 11.254631 11.183744 4.657329 12.621740 12.560750 48 H 9.765414 8.823577 4.628496 10.997361 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065772 8.848588 0.000000 24 C 7.792455 2.540159 9.803150 0.000000 25 C 2.088318 7.661296 5.630090 7.918543 0.000000 26 C 8.851413 3.032193 11.106280 1.402987 9.050938 27 C 7.930057 3.775237 9.758717 1.402678 7.698205 28 C 9.879683 4.415258 12.209361 2.425239 9.864296 29 C 9.060508 4.958136 10.992451 2.425382 8.634652 30 C 9.979900 5.222072 12.164122 2.803842 9.679813 31 C 11.201510 6.627847 13.434238 4.233171 10.750002 32 H 4.947333 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820987 6.133927 4.623983 3.869279 34 H 2.649134 4.593447 5.115243 6.025273 4.136432 35 H 6.397497 4.862027 5.743172 4.889226 6.516800 36 H 6.149958 5.780854 4.329904 6.392615 6.577043 37 H 7.006401 4.633977 5.940663 5.357947 7.590262 38 H 3.680799 5.665397 5.137792 5.606099 3.147279 39 H 4.697099 7.280222 3.374801 7.422250 4.300537 40 H 5.026393 8.506840 2.162106 9.978847 6.313533 41 H 5.784523 9.435142 2.144341 9.843347 5.558589 42 H 1.081201 6.936461 5.155690 8.182329 3.147903 43 H 7.607428 1.080565 9.819373 2.949651 8.467679 44 H 3.133651 8.481642 6.222729 8.482692 1.081334 45 H 9.022697 2.737013 11.352034 2.164309 9.449735 46 H 7.309915 4.035902 8.850432 2.145746 6.970364 47 H 10.742446 5.077366 13.201405 3.408886 10.787405 48 H 9.372450 5.899544 11.143873 3.409092 8.716651 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810154 6.137410 8.076994 7.516411 8.392070 33 H 5.716643 4.913629 6.811595 6.150888 7.004310 34 H 7.061235 6.471577 8.276114 7.777658 8.598581 35 H 6.222042 4.681344 7.161926 5.866679 7.015298 36 H 7.683674 6.360643 8.741665 7.599572 8.710866 37 H 6.510932 5.556125 7.609396 6.806632 7.744246 38 H 6.936656 5.244627 7.785603 6.317954 7.521585 39 H 8.811554 7.019137 9.696234 8.094233 9.382617 40 H 11.148408 10.234060 12.384027 11.564572 12.581120 41 H 11.224397 9.493878 12.157799 10.573595 11.867257 42 H 9.172689 8.482680 10.282044 9.669632 10.513952 43 H 2.926504 4.321254 4.262384 5.322703 5.304154 44 H 9.613630 8.111324 10.314304 8.924544 10.002774 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872958 2.149284 3.399982 47 H 2.147855 3.873564 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263547 0.000000 34 H 9.958582 2.611846 1.780343 0.000000 35 H 8.257367 3.059554 4.242085 4.737530 0.000000 36 H 9.989865 2.501010 4.711166 4.534435 1.776647 37 H 9.054057 2.479002 4.849973 4.878904 1.774639 38 H 8.686692 4.034336 2.585391 3.458180 3.474123 39 H 10.530979 4.299394 4.528267 4.585514 3.528659 40 H 13.938369 4.494637 6.149185 4.652193 6.463425 41 H 13.012006 5.787591 6.604601 6.125178 5.557257 42 H 11.782198 4.908985 3.592257 2.550534 6.832417 43 H 6.639448 5.148675 4.663680 5.376076 5.918428 44 H 10.974774 6.969642 4.762682 5.188529 7.113229 45 H 4.582565 6.843810 5.922772 7.083133 6.687623 46 H 4.600573 5.566153 4.424440 5.963679 3.823733 47 H 2.673619 8.956549 7.701502 9.117160 8.181549 48 H 2.675608 8.044568 6.640936 8.301153 6.083961 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136411 4.685589 2.431615 0.000000 40 H 4.968735 6.161684 6.061821 4.950633 0.000000 41 H 4.505101 6.273832 4.788154 2.502344 4.298725 42 H 6.416381 7.182851 4.510509 5.360219 4.660050 43 H 6.816810 5.595016 6.660495 8.341606 9.345373 44 H 7.260884 8.336727 3.672704 4.689562 7.132966 45 H 7.995254 6.722433 7.465110 9.317534 11.187430 46 H 5.528245 4.943709 4.332756 5.999780 9.475930 47 H 9.728057 8.523214 8.816541 10.754366 13.287986 48 H 7.844821 7.220438 6.403062 8.068138 11.905873 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480482 7.601271 0.000000 44 H 5.831088 4.164493 9.289955 0.000000 45 H 11.663240 9.220920 2.266878 10.095272 0.000000 46 H 8.473794 7.927269 4.788885 7.358964 4.295807 47 H 13.209495 11.097397 4.713987 11.244284 2.455382 48 H 10.516981 10.071860 6.344086 8.886180 4.958329 46 47 48 46 H 0.000000 47 H 4.957776 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706916160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1288 579. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000177 -0.000001260 -0.000000968 2 9 0.000000154 -0.000001103 -0.000000318 3 9 -0.000000091 0.000000411 -0.000000051 4 8 -0.000000088 0.000000605 0.000000279 5 7 -0.000000076 -0.000000579 0.000001416 6 7 -0.000000218 -0.000000060 -0.000000479 7 7 -0.000000070 0.000000130 0.000001629 8 7 0.000000022 -0.000000608 0.000002343 9 7 -0.000000190 0.000001278 -0.000000021 10 6 -0.000000008 -0.000000055 0.000000038 11 6 0.000000149 -0.000000161 -0.000000642 12 6 0.000000054 -0.000000664 0.000000561 13 6 -0.000000034 0.000000121 -0.000000019 14 6 0.000000078 0.000000435 -0.000001274 15 6 0.000000246 -0.000000520 -0.000000882 16 6 0.000000157 -0.000000445 -0.000000042 17 6 -0.000000163 0.000000760 0.000000131 18 6 0.000000119 -0.000000402 -0.000000739 19 6 0.000000047 -0.000000373 -0.000000118 20 6 -0.000000072 0.000000905 0.000000128 21 6 -0.000000086 -0.000000755 0.000001571 22 6 0.000000267 -0.000001275 -0.000000786 23 6 -0.000000023 0.000000348 -0.000000117 24 6 0.000000103 -0.000000080 -0.000000521 25 6 -0.000000440 0.000000164 0.000002250 26 6 0.000000133 -0.000000441 -0.000000606 27 6 -0.000000034 0.000000637 -0.000000370 28 6 0.000000034 -0.000000072 -0.000000495 29 6 -0.000000101 0.000000942 -0.000000173 30 6 -0.000000040 0.000000652 -0.000000339 31 6 -0.000000131 0.000000975 -0.000000136 32 1 0.000000176 -0.000000607 -0.000000926 33 1 0.000000055 -0.000000637 0.000000619 34 1 0.000000108 -0.000001124 0.000000401 35 1 -0.000000046 0.000000870 -0.000001051 36 1 0.000000035 0.000000634 -0.000001267 37 1 0.000000101 0.000000321 -0.000001801 38 1 -0.000000176 0.000000677 0.000000758 39 1 -0.000000191 0.000001213 0.000000280 40 1 0.000000118 -0.000000809 -0.000000270 41 1 -0.000000205 0.000001407 0.000000264 42 1 0.000000083 -0.000001390 0.000001487 43 1 0.000000340 -0.000001586 -0.000000840 44 1 -0.000000280 0.000000455 0.000002658 45 1 0.000000197 -0.000000958 -0.000000809 46 1 -0.000000093 0.000000866 -0.000000211 47 1 0.000000108 -0.000000346 -0.000000574 48 1 -0.000000205 0.000001506 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000723 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 0.000000041 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= -4.77D-11 DEPred=-1.80D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.69885539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65332 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95853 A7 1.79238 -0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20827 -0.00000 0.00000 0.00000 0.00000 2.20827 A48 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10712 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07291 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07181 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13254 -0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 -0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 D14 -2.08763 0.00000 0.00000 0.00000 0.00000 -2.08763 D15 -0.02648 0.00000 0.00000 0.00000 0.00000 -0.02647 D16 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D17 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D19 0.03747 0.00000 0.00000 0.00000 0.00000 0.03748 D20 -0.00657 -0.00000 0.00000 0.00000 0.00000 -0.00657 D21 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12136 D22 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13376 0.00000 0.00000 -0.00000 -0.00000 -3.13376 D24 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D25 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 -0.00000 0.00000 0.00000 0.00000 -0.90783 D31 1.25810 0.00000 0.00000 0.00000 0.00000 1.25810 D32 -2.97603 -0.00000 0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 0.00000 0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 0.00000 0.00000 0.00000 0.00000 -0.81214 D35 1.23691 -0.00000 0.00000 0.00000 0.00000 1.23691 D36 1.18837 -0.00000 0.00000 0.00000 0.00000 1.18837 D37 -2.92889 0.00000 0.00000 0.00000 0.00000 -2.92889 D38 -0.87983 -0.00000 0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06912 -0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97028 -0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 0.00000 0.00000 0.00000 0.00000 -3.04869 D47 1.13463 0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 0.00000 0.00000 0.00000 0.00000 0.05977 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99973 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 0.00000 0.00000 -1.06945 D58 3.11187 0.00000 0.00000 0.00000 0.00000 3.11188 D59 1.02159 0.00000 0.00000 0.00000 0.00000 1.02160 D60 -3.11832 -0.00000 0.00000 0.00000 0.00000 -3.11831 D61 1.06301 -0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 -0.00000 0.00000 0.00000 0.00000 -1.02726 D63 1.93801 -0.00000 0.00000 0.00000 0.00000 1.93801 D64 -1.23222 -0.00000 0.00000 0.00001 0.00001 -1.23221 D65 -2.16752 -0.00000 0.00000 0.00000 0.00000 -2.16752 D66 0.94544 0.00000 0.00000 0.00001 0.00001 0.94545 D67 -0.10038 -0.00000 0.00000 0.00000 0.00000 -0.10038 D68 3.01258 0.00000 0.00000 0.00001 0.00001 3.01259 D69 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 -0.00000 0.00000 0.00000 0.00000 -0.00510 D73 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 0.00000 0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13463 -0.00000 0.00000 -0.00001 -0.00001 -3.13464 D87 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D88 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00177 D89 -3.04032 -0.00000 0.00000 -0.00006 -0.00006 -3.04039 D90 0.10201 -0.00000 0.00000 -0.00006 -0.00006 0.10195 D91 0.10666 -0.00000 0.00000 -0.00007 -0.00007 0.10660 D92 -3.03419 -0.00000 0.00000 -0.00007 -0.00007 -3.03425 D93 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13602 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12862 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.703913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730756 2.573134 2 9 0 -3.567917 -1.090224 1.752934 3 9 0 -7.014349 -1.105421 -1.411751 4 8 0 -0.869917 0.259110 -1.274030 5 7 0 -2.106300 2.040716 0.703475 6 7 0 1.543499 -1.027871 0.242235 7 7 0 -1.797455 2.734069 -0.414097 8 7 0 -3.462424 3.760857 0.708587 9 7 0 8.630850 0.988220 -1.660691 10 6 0 -1.555182 -0.221021 -0.146506 11 6 0 -0.890260 -1.574983 0.260692 12 6 0 -1.417045 0.802582 1.005371 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804281 -2.529812 -0.933112 15 6 0 0.472515 -1.397063 0.874958 16 6 0 -3.968321 -0.881648 0.476793 17 6 0 -3.517374 -0.273637 -1.770357 18 6 0 2.644710 -0.978642 1.067317 19 6 0 -5.305813 -1.104426 0.193782 20 6 0 -4.851176 -0.484635 -2.105995 21 6 0 -3.101080 2.664946 1.355261 22 6 0 2.396621 -1.327565 2.372468 23 6 0 -5.725536 -0.896826 -1.112142 24 6 0 3.938124 -0.566813 0.502325 25 6 0 -2.640836 3.753586 -0.366398 26 6 0 5.121913 -0.609006 1.254147 27 6 0 3.997745 -0.117071 -0.824960 28 6 0 6.328518 -0.209952 0.703448 29 6 0 5.199910 0.283669 -1.386340 30 6 0 6.375429 0.240851 -0.624066 31 6 0 7.618759 0.652846 -1.196233 32 1 0 -1.537152 -2.017065 1.025091 33 1 0 -0.355833 1.022706 1.147667 34 1 0 -1.831611 0.413289 1.935264 35 1 0 -0.144042 -2.117027 -1.697062 36 1 0 -1.793263 -2.690975 -1.369759 37 1 0 -0.407328 -3.496461 -0.612081 38 1 0 -1.048425 1.217783 -1.335580 39 1 0 -2.809545 0.040306 -2.529204 40 1 0 -5.992642 -1.428025 0.966603 41 1 0 -5.212719 -0.335084 -3.117051 42 1 0 -3.517932 2.295163 2.281808 43 1 0 3.079461 -1.364572 3.209117 44 1 0 -2.653853 4.514877 -1.134219 45 1 0 5.107764 -0.963848 2.279554 46 1 0 3.082828 -0.086459 -1.406065 47 1 0 7.238775 -0.247460 1.292401 48 1 0 5.236065 0.631732 -2.413279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083349 3.611160 6.201718 2.934841 0.000000 6 N 2.562673 5.330355 8.716563 3.127292 4.790617 7 N 5.942573 4.738752 6.553853 2.779431 1.350959 8 N 7.164030 4.963343 6.386915 4.786867 2.190430 9 N 9.355744 12.836771 15.786626 9.536544 11.044611 10 C 3.867717 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103486 6.365691 2.391585 3.840324 12 C 3.680111 2.961050 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138291 2.419280 2.917428 14 C 3.915045 4.113994 6.389283 2.810448 5.026271 15 C 1.751723 4.146092 7.833724 3.027074 4.300932 16 C 5.226468 1.353648 3.590956 3.737221 3.472567 17 C 6.256463 3.617036 3.612382 2.745758 3.669769 18 C 2.539317 6.251341 9.972928 4.400743 5.641011 19 C 6.530438 2.334832 2.344533 4.867327 4.515373 20 C 7.399080 4.111549 2.355137 4.134701 4.669568 21 C 5.965354 3.804915 6.098008 4.204677 1.343158 22 C 1.713465 6.001322 10.145740 5.146334 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627492 11.131508 5.191805 6.585950 25 C 7.083214 5.367824 6.620448 4.021357 2.089085 26 C 4.708440 8.717426 12.435527 6.561047 7.718247 27 C 4.974110 8.051820 11.071919 4.902786 6.652182 28 C 6.082934 9.990782 13.539130 7.479833 8.729929 29 C 6.292520 9.413682 12.293020 6.070915 7.799695 30 C 6.769715 10.309802 13.480322 7.274464 8.771637 31 C 8.195134 11.699470 14.739939 8.498158 10.005591 32 H 2.771162 2.347934 6.063743 3.303351 4.110104 33 H 3.289655 3.892083 7.444152 2.590748 2.073110 34 H 3.410939 2.304030 6.353721 3.353833 2.059436 35 H 4.378509 4.967869 6.950243 2.520293 5.186508 36 H 4.785719 3.932304 5.456692 3.092690 5.175442 37 H 3.819357 4.623050 7.071723 3.841416 5.939488 38 H 5.213691 4.605828 6.402760 0.977092 2.440095 39 H 6.464824 4.493321 4.499085 2.320667 3.866059 40 H 6.931586 2.571326 2.608549 5.840306 5.215847 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869572 3.426814 6.118112 4.878676 2.132741 43 H 2.448619 6.810534 11.104260 6.191327 6.690766 44 H 8.018338 6.370896 7.118897 4.616658 3.130240 45 H 4.440944 8.692568 12.672466 7.060896 7.972085 46 H 4.900067 7.430964 10.148464 3.970018 5.991835 47 H 6.784564 10.849283 14.532725 8.520215 9.639140 48 H 7.115454 9.891035 12.413437 6.222520 8.099983 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943247 2.255401 0.000000 9 N 7.610275 10.646668 12.631242 0.000000 10 C 3.225516 2.977055 4.497122 10.368716 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563391 2.426982 3.608746 10.397237 1.547147 13 C 4.669053 3.428179 4.405817 11.816215 1.535060 14 C 3.024788 5.381842 7.023776 10.095921 2.552082 15 C 1.297555 4.886786 6.489650 8.870035 2.556955 16 C 5.518747 4.310424 4.675737 12.915276 2.578405 17 C 5.498348 3.720734 4.735539 12.214076 2.547520 18 C 1.376898 5.975922 7.738774 6.866181 4.436942 19 C 6.849912 5.235660 5.228201 14.214388 3.868260 20 C 6.833825 4.748451 5.279650 13.569548 3.843523 21 C 6.037205 2.198828 1.322792 12.228882 3.601931 22 C 2.314201 6.469319 7.936558 7.777843 4.815228 23 C 7.395295 5.394487 5.489148 14.490001 4.333707 24 C 2.452437 6.680758 8.575511 5.396151 5.542289 25 C 6.382901 1.324002 1.353016 11.677900 4.126075 26 C 3.742253 7.863641 9.648015 4.833223 6.833445 27 C 2.826974 6.471642 8.546591 4.835884 5.595186 28 C 4.876281 8.714792 10.565505 3.510769 7.929393 29 C 4.212094 7.477488 9.566378 3.513262 6.886448 30 C 5.070274 8.547295 10.533269 2.592311 7.958391 31 C 6.465507 9.675139 11.665363 1.162981 9.275061 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938050 2.728762 4.164273 9.415335 2.158745 34 H 4.041617 3.302527 3.920523 11.078111 2.193748 35 H 2.791940 5.283266 7.165775 9.308201 2.826726 36 H 4.061825 5.508576 6.980814 11.058176 2.766533 37 H 3.260294 6.386795 7.984137 10.143994 3.501833 38 H 3.774988 1.925954 4.058723 9.687454 1.934129 39 H 5.269808 3.571326 4.975143 11.512407 2.705359 40 H 7.581442 6.068687 5.778675 15.052822 4.731482 41 H 7.577021 5.328198 5.871608 13.982722 4.713250 42 H 6.389093 3.228093 2.150899 12.839171 4.010022 43 H 3.357817 7.328769 8.678648 7.750393 5.835052 44 H 7.087626 2.103157 2.149015 11.834653 4.960986 45 H 4.105941 8.283260 9.911553 5.634558 7.129685 46 H 2.443907 5.723333 7.881239 5.656882 4.807882 47 H 5.843634 9.667218 11.442164 3.490778 8.910939 48 H 4.841599 7.608348 9.757110 3.495431 7.210165 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395454 3.836069 4.488341 17 C 3.566565 3.643391 1.396974 3.626594 4.917213 18 C 3.674545 4.435589 5.908064 4.278246 2.220476 19 C 4.441059 4.406572 2.451568 4.854422 5.825694 20 C 4.741194 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622749 6.123516 5.431499 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550328 7.042412 5.329564 3.583102 25 C 5.643705 3.476757 4.235512 6.570783 6.145168 26 C 6.169789 6.694210 8.339656 6.602528 4.730933 27 C 5.215050 5.789285 7.050694 5.375172 4.117687 28 C 7.360034 7.817297 9.441140 7.677037 5.977577 29 C 6.577041 7.055044 8.319616 6.646157 5.503326 30 C 7.541239 7.980805 9.438546 7.701969 6.306682 31 C 8.915675 9.301356 10.737033 9.008115 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764699 1.090007 2.830962 4.236135 3.116187 35 H 2.164129 4.177056 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093032 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777044 3.746619 39 H 3.751844 3.874706 2.129061 3.629615 4.942293 40 H 5.153078 5.090501 3.427545 5.633999 6.465880 41 H 5.624069 5.718023 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927147 6.401563 5.615641 43 H 4.949361 5.456337 7.194788 5.796490 3.499361 44 H 6.491720 4.459672 5.035291 7.286220 6.982979 45 H 6.358111 6.878731 8.610587 6.908382 4.862726 46 H 4.558422 5.182111 6.200688 4.615547 3.706007 47 H 8.301081 8.724001 10.427180 8.651751 6.875909 48 H 7.039288 7.481994 8.566465 6.976535 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755282 4.310227 6.809754 4.518633 4.996297 22 C 6.656194 7.297198 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894751 4.354072 7.237853 5.569217 5.086680 26 C 9.127485 9.159552 2.511587 10.493202 10.524664 27 C 8.107857 7.575969 2.480669 9.411105 8.948719 28 C 10.321213 10.152111 3.780704 11.679790 11.530567 29 C 9.427921 8.743518 3.760706 10.714187 10.106064 30 C 10.462555 9.972273 4.273898 11.786860 11.347207 31 C 11.807375 11.189345 5.703207 13.117344 12.554713 32 H 2.738683 3.843871 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607646 5.471462 5.750348 34 H 2.893014 4.128594 4.767417 4.172086 5.124043 35 H 4.569127 3.844844 4.088380 5.589681 4.998904 36 H 3.378505 2.996091 5.344814 4.159304 3.841981 37 H 4.550116 4.626076 4.298224 5.510571 5.572312 38 H 4.027170 2.917032 4.923154 5.084973 4.237061 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797789 7.083146 4.371908 5.362615 43 H 7.574302 8.336878 2.219293 8.914749 9.587477 44 H 5.783223 4.907158 7.943569 6.353978 5.546863 45 H 9.253757 9.553595 2.745245 10.621336 10.892345 46 H 7.341402 6.612897 2.665625 8.600295 7.974765 47 H 11.254618 11.183734 4.657330 12.621729 12.560743 48 H 9.765427 8.823590 4.628496 10.997373 10.153479 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792443 2.540160 9.803150 0.000000 25 C 2.088318 7.661296 5.630083 7.918538 0.000000 26 C 8.851362 3.032192 11.106274 1.402987 9.050892 27 C 7.930088 3.775240 9.758724 1.402679 7.698248 28 C 9.879637 4.415258 12.209357 2.425239 9.864254 29 C 9.060535 4.958139 10.992458 2.425382 8.634691 30 C 9.979889 5.222074 12.164123 2.803842 9.679810 31 C 11.201500 6.627848 13.434239 4.233171 10.750000 32 H 4.947333 4.214903 4.833762 5.688160 6.037778 33 H 3.205687 3.820984 6.133927 4.623971 3.869281 34 H 2.649134 4.593438 5.115246 6.025261 4.136433 35 H 6.397500 4.862026 5.743179 4.889227 6.516804 36 H 6.149960 5.780855 4.329909 6.392618 6.577042 37 H 7.006401 4.633980 5.940665 5.357956 7.590263 38 H 3.680801 5.665400 5.137788 5.606100 3.147281 39 H 4.697105 7.280222 3.374801 7.422251 4.300540 40 H 5.026390 8.506838 2.162106 9.978846 6.313524 41 H 5.784529 9.435142 2.144341 9.843349 5.558588 42 H 1.081200 6.936449 5.155697 8.182313 3.147902 43 H 7.607423 1.080565 9.819371 2.949652 8.467682 44 H 3.133651 8.481643 6.222720 8.482689 1.081334 45 H 9.022614 2.737008 11.352025 2.164310 9.449658 46 H 7.309984 4.035906 8.850445 2.145746 6.970450 47 H 10.742377 5.077364 13.201397 3.408886 10.787339 48 H 9.372505 5.899548 11.143884 3.409092 8.716723 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516408 8.392071 33 H 5.716601 4.913653 6.811558 6.150906 7.004300 34 H 7.061198 6.471593 8.276081 7.777670 8.598571 35 H 6.222061 4.681323 7.161942 5.866661 7.015298 36 H 7.683693 6.360626 8.741681 7.599556 8.710867 37 H 6.510969 5.556102 7.609427 6.806613 7.744252 38 H 6.936636 5.244655 7.785586 6.317977 7.521586 39 H 8.811549 7.019147 9.696230 8.094241 9.382618 40 H 11.148400 10.234067 12.384020 11.564578 12.581119 41 H 11.224395 9.493885 12.157797 10.573602 11.867260 42 H 9.172634 8.482705 10.281995 9.669653 10.513938 43 H 2.926500 4.321260 4.262382 5.322709 5.304157 44 H 9.613585 8.111371 10.314263 8.924588 10.002774 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320143 3.263549 0.000000 34 H 9.958572 2.611846 1.780343 0.000000 35 H 8.257366 3.059554 4.242082 4.737530 0.000000 36 H 9.989865 2.501011 4.711164 4.534436 1.776647 37 H 9.054063 2.479001 4.849972 4.878903 1.774639 38 H 8.686694 4.034335 2.585392 3.458181 3.474124 39 H 10.530981 4.299392 4.528266 4.585515 3.528661 40 H 13.938369 4.494639 6.149186 4.652195 6.463433 41 H 13.012009 5.787589 6.604601 6.125181 5.557263 42 H 11.782184 4.908986 3.592255 2.550534 6.832420 43 H 6.639451 5.148673 4.663681 5.376069 5.918425 44 H 10.974775 6.969641 4.762683 5.188529 7.113233 45 H 4.582564 6.843819 5.922706 7.083076 6.687657 46 H 4.600573 5.566146 4.424498 5.963719 3.823686 47 H 2.673619 8.956554 7.701450 9.117114 8.181574 48 H 2.675608 8.044563 6.640973 8.301181 6.083929 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979239 4.812333 0.000000 39 H 3.136405 4.685587 2.431612 0.000000 40 H 4.968744 6.161688 6.061817 4.950633 0.000000 41 H 4.505101 6.273831 4.788150 2.502344 4.298725 42 H 6.416386 7.182852 4.510511 5.360227 4.660052 43 H 6.816810 5.595016 6.660501 8.341607 9.345370 44 H 7.260881 8.336728 3.672706 4.689564 7.132955 45 H 7.995288 6.722493 7.465077 9.317525 11.187417 46 H 5.528208 4.943654 4.332813 5.999798 9.475944 47 H 9.728082 8.523259 8.816514 10.754358 13.287975 48 H 7.844792 7.220400 6.403102 8.068152 11.905884 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480482 7.601261 0.000000 44 H 5.831083 4.164493 9.289961 0.000000 45 H 11.663235 9.220834 2.266865 10.095195 0.000000 46 H 8.473806 7.927331 4.788893 7.359056 4.295808 47 H 13.209491 11.097325 4.713983 11.244218 2.455380 48 H 10.516992 10.071908 6.344093 8.886260 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708470449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2263 2129. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000388 -0.000001522 -0.000000805 2 9 0.000000234 -0.000001116 -0.000000205 3 9 -0.000000021 0.000000435 -0.000000064 4 8 -0.000000170 0.000000657 0.000000299 5 7 -0.000000142 -0.000000318 0.000001064 6 7 0.000000093 -0.000000258 -0.000000612 7 7 -0.000000117 0.000000157 0.000001605 8 7 -0.000000190 -0.000000633 0.000002355 9 7 -0.000000221 0.000001237 -0.000000003 10 6 0.000000029 0.000000060 -0.000000079 11 6 0.000000110 -0.000000218 -0.000000789 12 6 0.000000025 -0.000000642 0.000000525 13 6 0.000000020 0.000000036 0.000000329 14 6 -0.000000015 0.000000528 -0.000001161 15 6 0.000000040 -0.000000188 -0.000000847 16 6 0.000000128 -0.000000415 -0.000000377 17 6 -0.000000141 0.000000789 0.000000072 18 6 0.000000293 -0.000000398 -0.000000536 19 6 -0.000000101 -0.000000344 -0.000000378 20 6 -0.000000114 0.000000888 0.000000106 21 6 -0.000000098 -0.000000720 0.000001828 22 6 0.000000111 -0.000001057 -0.000000896 23 6 -0.000000051 0.000000241 0.000000268 24 6 -0.000000011 -0.000000144 -0.000000559 25 6 0.000000015 -0.000000178 0.000002252 26 6 0.000000071 -0.000000417 -0.000000706 27 6 -0.000000061 0.000000575 -0.000000147 28 6 0.000000079 -0.000000047 -0.000000679 29 6 -0.000000079 0.000001002 -0.000000154 30 6 -0.000000108 0.000000536 -0.000000105 31 6 0.000000019 0.000001081 -0.000000220 32 1 0.000000116 -0.000000685 -0.000000890 33 1 0.000000031 -0.000000620 0.000000617 34 1 0.000000086 -0.000001118 0.000000443 35 1 -0.000000011 0.000000896 -0.000001077 36 1 -0.000000001 0.000000619 -0.000001283 37 1 0.000000149 0.000000260 -0.000001799 38 1 -0.000000102 0.000000684 0.000000742 39 1 -0.000000183 0.000001221 0.000000250 40 1 0.000000187 -0.000000786 -0.000000298 41 1 -0.000000199 0.000001416 0.000000233 42 1 0.000000019 -0.000001435 0.000001568 43 1 0.000000260 -0.000001574 -0.000000919 44 1 -0.000000317 0.000000469 0.000002665 45 1 0.000000203 -0.000001015 -0.000000803 46 1 -0.000000141 0.000000895 -0.000000238 47 1 0.000000074 -0.000000368 -0.000000614 48 1 -0.000000188 0.000001531 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000051 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.68D-11 DEPred=-1.70D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.66853796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65332 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07291 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79057 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00001 0.00001 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 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-0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.239795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730741 2.573142 2 9 0 -3.567917 -1.090227 1.752935 3 9 0 -7.014346 -1.105436 -1.411755 4 8 0 -0.869917 0.259112 -1.274027 5 7 0 -2.106307 2.040720 0.703470 6 7 0 1.543501 -1.027870 0.242239 7 7 0 -1.797456 2.734072 -0.414100 8 7 0 -3.462434 3.760859 0.708573 9 7 0 8.630853 0.988209 -1.660696 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890259 -1.574978 0.260698 12 6 0 -1.417051 0.802588 1.005372 13 6 0 -3.035682 -0.462144 -0.472675 14 6 0 -0.804278 -2.529810 -0.933104 15 6 0 0.472516 -1.397054 0.874964 16 6 0 -3.968320 -0.881653 0.476792 17 6 0 -3.517373 -0.273640 -1.770357 18 6 0 2.644712 -0.978637 1.067320 19 6 0 -5.305811 -1.104435 0.193780 20 6 0 -4.851174 -0.484642 -2.105996 21 6 0 -3.101092 2.664949 1.355251 22 6 0 2.396622 -1.327550 2.372474 23 6 0 -5.725534 -0.896836 -1.112144 24 6 0 3.938127 -0.566814 0.502326 25 6 0 -2.640839 3.753587 -0.366407 26 6 0 5.121923 -0.609044 1.254135 27 6 0 3.997741 -0.117039 -0.824948 28 6 0 6.328527 -0.209992 0.703434 29 6 0 5.199906 0.283700 -1.386330 30 6 0 6.375432 0.240846 -0.624068 31 6 0 7.618762 0.652838 -1.196237 32 1 0 -1.537151 -2.017059 1.025098 33 1 0 -0.355840 1.022715 1.147671 34 1 0 -1.831620 0.413296 1.935265 35 1 0 -0.144042 -2.117023 -1.697056 36 1 0 -1.793261 -2.690978 -1.369748 37 1 0 -0.407321 -3.496456 -0.612071 38 1 0 -1.048423 1.217786 -1.335578 39 1 0 -2.809545 0.040305 -2.529203 40 1 0 -5.992639 -1.428037 0.966602 41 1 0 -5.212716 -0.335093 -3.117053 42 1 0 -3.517949 2.295166 2.281796 43 1 0 3.079462 -1.364550 3.209124 44 1 0 -2.653854 4.514877 -1.134229 45 1 0 5.107778 -0.963915 2.279532 46 1 0 3.082818 -0.086400 -1.406044 47 1 0 7.238790 -0.247529 1.292377 48 1 0 5.236056 0.631788 -2.413260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083350 3.611164 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716562 3.127294 4.790624 7 N 5.942570 4.738758 6.553859 2.779430 1.350959 8 N 7.164032 4.963350 6.386916 4.786865 2.190430 9 N 9.355743 12.836773 15.786627 9.536547 11.044622 10 C 3.867717 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103483 6.365690 2.391585 3.840325 12 C 3.680112 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915047 4.113988 6.389279 2.810449 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300934 16 C 5.226469 1.353649 3.590956 3.737221 3.472570 17 C 6.256464 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400744 5.641019 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965358 3.804920 6.098006 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146333 5.865765 23 C 7.491587 3.591850 1.339521 4.993941 5.002449 24 C 3.981113 7.627494 11.131508 5.191807 6.585960 25 C 7.083213 5.367831 6.620455 4.021355 2.089085 26 C 4.708441 8.717433 12.435529 6.561054 7.718276 27 C 4.974109 8.051816 11.071916 4.902780 6.652171 28 C 6.082935 9.990789 13.539133 7.479840 8.729956 29 C 6.292519 9.413679 12.293018 6.070911 7.799688 30 C 6.769715 10.309804 13.480322 7.274466 8.771647 31 C 8.195134 11.699473 14.739939 8.498160 10.005602 32 H 2.771163 2.347930 6.063743 3.303352 4.110104 33 H 3.289654 3.892082 7.444151 2.590749 2.073110 34 H 3.410943 2.304029 6.353718 3.353833 2.059437 35 H 4.378512 4.967863 6.950236 2.520291 5.186506 36 H 4.785719 3.932297 5.456687 3.092694 5.175442 37 H 3.819358 4.623046 7.071722 3.841415 5.939488 38 H 5.213688 4.605831 6.402765 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320668 3.866055 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869578 3.426817 6.118105 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191325 6.690767 44 H 8.018336 6.370904 7.118907 4.616656 3.130240 45 H 4.440945 8.692579 12.672471 7.060907 7.972128 46 H 4.900065 7.430955 10.148458 3.970003 5.991804 47 H 6.784565 10.849293 14.532729 8.520225 9.639177 48 H 7.115453 9.891028 12.413432 6.222511 8.099963 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646674 12.631255 0.000000 10 C 3.225519 2.977055 4.497121 10.368719 0.000000 11 C 2.494565 4.454915 5.940356 10.045559 1.562417 12 C 3.563400 2.426982 3.608746 10.397247 1.547147 13 C 4.669055 3.428182 4.405816 11.816216 1.535060 14 C 3.024785 5.381841 7.023774 10.095918 2.552081 15 C 1.297555 4.886784 6.489652 8.870035 2.556955 16 C 5.518747 4.310430 4.675741 12.915278 2.578404 17 C 5.498350 3.720736 4.735535 12.214077 2.547520 18 C 1.376899 5.975925 7.738783 6.866181 4.436944 19 C 6.849912 5.235667 5.228206 14.214389 3.868260 20 C 6.833826 4.748455 5.279647 13.569548 3.843523 21 C 6.037213 2.198828 1.322792 12.228897 3.601930 22 C 2.314201 6.469317 7.936562 7.777843 4.815229 23 C 7.395295 5.394493 5.489149 14.490002 4.333708 24 C 2.452437 6.680763 8.575522 5.396151 5.542292 25 C 6.382905 1.324001 1.353016 11.677908 4.126074 26 C 3.742252 7.863665 9.648049 4.833224 6.833453 27 C 2.826975 6.471625 8.546577 4.835885 5.595181 28 C 4.876279 8.714815 10.565538 3.510769 7.929401 29 C 4.212094 7.477475 9.566367 3.513262 6.886445 30 C 5.070274 8.547301 10.533281 2.592311 7.958394 31 C 6.465507 9.675145 11.665376 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144468 33 H 2.938061 2.728760 4.164273 9.415347 2.158745 34 H 4.041626 3.302527 3.920523 11.078123 2.193748 35 H 2.791939 5.283264 7.165770 9.308200 2.826724 36 H 4.061824 5.508579 6.980813 11.058174 2.766535 37 H 3.260287 6.386795 7.984136 10.143985 3.501833 38 H 3.774990 1.925953 4.058721 9.687456 1.934130 39 H 5.269810 3.571325 4.975136 11.512408 2.705360 40 H 7.581441 6.068694 5.778681 15.052823 4.731482 41 H 7.577021 5.328201 5.871603 13.982722 4.713250 42 H 6.389103 3.228093 2.150899 12.839189 4.010021 43 H 3.357817 7.328764 8.678650 7.750392 5.835052 44 H 7.087630 2.103157 2.149015 11.834659 4.960985 45 H 4.105937 8.283298 9.911606 5.634558 7.129698 46 H 2.443910 5.723294 7.881201 5.656883 4.807870 47 H 5.843632 9.667252 11.442211 3.490778 8.910950 48 H 4.841600 7.608320 9.757082 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836064 4.488340 17 C 3.566566 3.643389 1.396974 3.626593 4.917213 18 C 3.674545 4.435597 5.908066 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854416 5.825693 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905386 2.535113 3.622748 6.123515 5.431502 22 C 3.914640 4.577178 6.193040 4.755842 2.439171 23 C 5.071928 5.092636 2.798781 5.188199 6.527988 24 C 4.938429 5.550337 7.042414 5.329561 3.583102 25 C 5.643704 3.476756 4.235515 6.570782 6.145167 26 C 6.169787 6.694233 8.339663 6.602516 4.730932 27 C 5.215051 5.789279 7.050690 5.375179 4.117688 28 C 7.360032 7.817319 9.441146 7.677026 5.977576 29 C 6.577042 7.055040 8.319613 6.646162 5.503326 30 C 7.541239 7.980815 9.438548 7.701965 6.306681 31 C 8.915675 9.301366 10.737034 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764701 1.090007 2.830961 4.236135 3.116191 35 H 2.164129 4.177056 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153075 5.090501 3.427544 5.633993 6.465878 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095842 2.875904 3.927143 6.401561 5.615646 43 H 4.949361 5.456339 7.194788 5.796492 3.499361 44 H 6.491720 4.459671 5.035294 7.286219 6.982977 45 H 6.358108 6.878765 8.610596 6.908362 4.862723 46 H 4.558425 5.182089 6.200679 4.615566 3.706008 47 H 8.301079 8.724030 10.427188 8.651735 6.875908 48 H 7.039290 7.481981 8.566458 6.976547 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310222 6.809764 4.518634 4.996293 22 C 6.656195 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894757 4.354072 7.237857 5.569225 5.086683 26 C 9.127491 9.159556 2.511587 10.493207 10.524667 27 C 8.107853 7.575965 2.480669 9.411102 8.948715 28 C 10.321219 10.152115 3.780704 11.679795 11.530570 29 C 9.427918 8.743515 3.760705 10.714184 10.106061 30 C 10.462557 9.972274 4.273897 11.786861 11.347207 31 C 11.807377 11.189346 5.703207 13.117345 12.554713 32 H 2.738680 3.843873 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607655 5.471461 5.750348 34 H 2.893012 4.128592 4.767427 4.172083 5.124040 35 H 4.569120 3.844840 4.088380 5.589674 4.998898 36 H 3.378498 2.996093 5.344813 4.159297 3.841980 37 H 4.550113 4.626077 4.298218 5.510569 5.572312 38 H 4.027174 2.917036 4.923154 5.084978 4.237065 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681447 4.797781 7.083158 4.371905 5.362606 43 H 7.574302 8.336878 2.219292 8.914750 9.587477 44 H 5.783230 4.907160 7.943571 6.353987 5.546868 45 H 9.253766 9.553602 2.745244 10.621344 10.892350 46 H 7.341393 6.612890 2.665625 8.600287 7.974758 47 H 11.254626 11.183741 4.657329 12.621736 12.560748 48 H 9.765421 8.823584 4.628496 10.997367 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792455 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630089 7.918544 0.000000 26 C 8.851396 3.032193 11.106278 1.402987 9.050921 27 C 7.930078 3.775238 9.758721 1.402678 7.698230 28 C 9.879669 4.415259 12.209360 2.425239 9.864281 29 C 9.060528 4.958137 10.992455 2.425382 8.634676 30 C 9.979903 5.222073 12.164124 2.803842 9.679818 31 C 11.201515 6.627848 13.434239 4.233171 10.750008 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820986 6.133926 4.623983 3.869279 34 H 2.649134 4.593445 5.115243 6.025272 4.136432 35 H 6.397497 4.862028 5.743172 4.889226 6.516800 36 H 6.149959 5.780855 4.329905 6.392616 6.577043 37 H 7.006401 4.633978 5.940663 5.357947 7.590262 38 H 3.680799 5.665397 5.137793 5.606100 3.147279 39 H 4.697099 7.280223 3.374801 7.422252 4.300536 40 H 5.026393 8.506838 2.162106 9.978846 6.313533 41 H 5.784523 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936458 5.155690 8.182329 3.147903 43 H 7.607427 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222729 8.482694 1.081334 45 H 9.022665 2.737012 11.352031 2.164309 9.449703 46 H 7.309953 4.035903 8.850438 2.145746 6.970409 47 H 10.742422 5.077365 13.201402 3.408886 10.787379 48 H 9.372483 5.899546 11.143879 3.409092 8.716691 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076995 7.516409 8.392070 33 H 5.716629 4.913647 6.811584 6.150903 7.004312 34 H 7.061223 6.471590 8.276104 7.777669 8.598582 35 H 6.222051 4.681333 7.161933 5.866669 7.015297 36 H 7.683682 6.360634 8.741672 7.599563 8.710865 37 H 6.510945 5.556109 7.609406 6.806617 7.744243 38 H 6.936648 5.244642 7.785597 6.317967 7.521587 39 H 8.811553 7.019144 9.696234 8.094238 9.382619 40 H 11.148404 10.234063 12.384024 11.564575 12.581120 41 H 11.224397 9.493882 12.157799 10.573599 11.867259 42 H 9.172671 8.482699 10.282030 9.669650 10.513955 43 H 2.926503 4.321256 4.262384 5.322706 5.304156 44 H 9.613612 8.111350 10.314289 8.924570 10.002780 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263548 0.000000 34 H 9.958584 2.611847 1.780344 0.000000 35 H 8.257365 3.059554 4.242085 4.737530 0.000000 36 H 9.989864 2.501010 4.711167 4.534435 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686695 4.034336 2.585391 3.458180 3.474122 39 H 10.530981 4.299395 4.528267 4.585513 3.528659 40 H 13.938370 4.494635 6.149185 4.652192 6.463425 41 H 13.012008 5.787591 6.604601 6.125178 5.557258 42 H 11.782202 4.908986 3.592257 2.550534 6.832417 43 H 6.639450 5.148674 4.663680 5.376075 5.918429 44 H 10.974781 6.969642 4.762681 5.188528 7.113229 45 H 4.582565 6.843814 5.922746 7.083112 6.687640 46 H 4.600573 5.566149 4.424473 5.963702 3.823709 47 H 2.673619 8.956551 7.701484 9.117145 8.181560 48 H 2.675608 8.044565 6.640960 8.301172 6.083944 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812333 0.000000 39 H 3.136411 4.685590 2.431615 0.000000 40 H 4.968735 6.161684 6.061822 4.950633 0.000000 41 H 4.505102 6.273832 4.788154 2.502344 4.298725 42 H 6.416382 7.182852 4.510509 5.360219 4.660050 43 H 6.816811 5.595016 6.660496 8.341607 9.345371 44 H 7.260884 8.336727 3.672704 4.689561 7.132966 45 H 7.995269 6.722458 7.465095 9.317531 11.187424 46 H 5.528227 4.943678 4.332785 5.999790 9.475936 47 H 9.728067 8.523230 8.816529 10.754364 13.287981 48 H 7.844806 7.220414 6.403083 8.068146 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480482 7.601269 0.000000 44 H 5.831087 4.164493 9.289956 0.000000 45 H 11.663239 9.220888 2.266874 10.095239 0.000000 46 H 8.473800 7.927304 4.788888 7.359011 4.295808 47 H 13.209494 11.097372 4.713986 11.244257 2.455381 48 H 10.516987 10.071890 6.344089 8.886224 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705995711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2986. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000131 -0.000001139 -0.000000961 2 9 0.000000131 -0.000001111 -0.000000313 3 9 -0.000000073 0.000000409 -0.000000034 4 8 -0.000000061 0.000000597 0.000000223 5 7 -0.000000013 -0.000000683 0.000001500 6 7 -0.000000014 0.000000114 -0.000000554 7 7 -0.000000099 0.000000180 0.000001662 8 7 0.000000055 -0.000000493 0.000002308 9 7 -0.000000182 0.000001292 -0.000000030 10 6 -0.000000022 -0.000000063 0.000000116 11 6 0.000000087 -0.000000168 -0.000000668 12 6 0.000000054 -0.000000642 0.000000616 13 6 -0.000000039 0.000000146 -0.000000162 14 6 0.000000097 0.000000412 -0.000001295 15 6 0.000000231 -0.000000713 -0.000000744 16 6 0.000000056 -0.000000455 -0.000000018 17 6 -0.000000109 0.000000758 0.000000201 18 6 0.000000011 -0.000000439 -0.000000794 19 6 0.000000148 -0.000000372 -0.000000036 20 6 -0.000000118 0.000000898 0.000000148 21 6 -0.000000062 -0.000000894 0.000001548 22 6 0.000000320 -0.000001322 -0.000000797 23 6 -0.000000044 0.000000364 -0.000000198 24 6 0.000000094 -0.000000052 -0.000000506 25 6 -0.000000536 0.000000215 0.000002203 26 6 0.000000092 -0.000000456 -0.000000599 27 6 -0.000000083 0.000000623 -0.000000347 28 6 0.000000034 -0.000000143 -0.000000280 29 6 -0.000000258 0.000000944 -0.000000252 30 6 -0.000000127 0.000000642 -0.000000323 31 6 0.000000078 0.000001020 -0.000000221 32 1 0.000000192 -0.000000582 -0.000000937 33 1 0.000000041 -0.000000646 0.000000627 34 1 0.000000136 -0.000001128 0.000000365 35 1 -0.000000036 0.000000880 -0.000001068 36 1 0.000000042 0.000000648 -0.000001250 37 1 0.000000095 0.000000321 -0.000001783 38 1 -0.000000196 0.000000645 0.000000789 39 1 -0.000000185 0.000001205 0.000000283 40 1 0.000000097 -0.000000815 -0.000000278 41 1 -0.000000215 0.000001410 0.000000243 42 1 0.000000094 -0.000001374 0.000001475 43 1 0.000000322 -0.000001593 -0.000000864 44 1 -0.000000266 0.000000466 0.000002638 45 1 0.000000203 -0.000000953 -0.000000830 46 1 -0.000000059 0.000000862 -0.000000208 47 1 0.000000145 -0.000000331 -0.000000571 48 1 -0.000000190 0.000001514 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000057 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.64D-11 DEPred=-7.24D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.92390432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65332 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.426691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730760 2.573129 2 9 0 -3.567916 -1.090230 1.752931 3 9 0 -7.014351 -1.105414 -1.411752 4 8 0 -0.869918 0.259115 -1.274029 5 7 0 -2.106300 2.040713 0.703483 6 7 0 1.543500 -1.027871 0.242231 7 7 0 -1.797458 2.734071 -0.414086 8 7 0 -3.462425 3.760854 0.708605 9 7 0 8.630854 0.988211 -1.660692 10 6 0 -1.555182 -0.221020 -0.146507 11 6 0 -0.890260 -1.574984 0.260685 12 6 0 -1.417044 0.802578 1.005374 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804280 -2.529808 -0.933123 15 6 0 0.472515 -1.397065 0.874952 16 6 0 -3.968321 -0.881649 0.476791 17 6 0 -3.517375 -0.273630 -1.770357 18 6 0 2.644710 -0.978642 1.067314 19 6 0 -5.305813 -1.104425 0.193780 20 6 0 -4.851178 -0.484626 -2.105995 21 6 0 -3.101079 2.664940 1.355274 22 6 0 2.396620 -1.327569 2.372464 23 6 0 -5.725537 -0.896820 -1.112143 24 6 0 3.938125 -0.566813 0.502324 25 6 0 -2.640839 3.753586 -0.366382 26 6 0 5.121906 -0.608966 1.254160 27 6 0 3.997754 -0.117112 -0.824974 28 6 0 6.328512 -0.209914 0.703461 29 6 0 5.199919 0.283625 -1.386355 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618762 0.652839 -1.196234 32 1 0 -1.537152 -2.017069 1.025082 33 1 0 -0.355832 1.022703 1.147669 34 1 0 -1.831609 0.413282 1.935266 35 1 0 -0.144041 -2.117019 -1.697071 36 1 0 -1.793262 -2.690969 -1.369771 37 1 0 -0.407327 -3.496458 -0.612095 38 1 0 -1.048427 1.217789 -1.335576 39 1 0 -2.809547 0.040315 -2.529204 40 1 0 -5.992642 -1.428027 0.966601 41 1 0 -5.212721 -0.335071 -3.117051 42 1 0 -3.517929 2.295154 2.281821 43 1 0 3.079459 -1.364581 3.209114 44 1 0 -2.653859 4.514880 -1.134200 45 1 0 5.107750 -0.963771 2.279580 46 1 0 3.082843 -0.086530 -1.406090 47 1 0 7.238762 -0.247390 1.292426 48 1 0 5.236081 0.631655 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743743 4.679034 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083343 3.611158 6.201717 2.934841 0.000000 6 N 2.562673 5.330355 8.716564 3.127293 4.790617 7 N 5.942569 4.738751 6.553850 2.779431 1.350959 8 N 7.164024 4.963342 6.386913 4.786868 2.190430 9 N 9.355745 12.836773 15.786630 9.536548 11.044617 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103487 6.365692 2.391585 3.840324 12 C 3.680106 2.961050 6.388488 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917428 14 C 3.915047 4.113996 6.389285 2.810448 5.026271 15 C 1.751723 4.146092 7.833724 3.027074 4.300931 16 C 5.226465 1.353649 3.590956 3.737221 3.472566 17 C 6.256461 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251340 9.972928 4.400743 5.641009 19 C 6.530435 2.334832 2.344533 4.867327 4.515371 20 C 7.399078 4.111549 2.355137 4.134701 4.669568 21 C 5.965348 3.804913 6.098008 4.204677 1.343158 22 C 1.713465 6.001320 10.145739 5.146334 5.865758 23 C 7.491584 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627492 11.131509 5.191807 6.585950 25 C 7.083210 5.367822 6.620445 4.021358 2.089086 26 C 4.708440 8.717419 12.435525 6.561041 7.718226 27 C 4.974111 8.051827 11.071924 4.902797 6.652208 28 C 6.082935 9.990777 13.539129 7.479829 8.729913 29 C 6.292521 9.413689 12.293025 6.070926 7.799720 30 C 6.769716 10.309803 13.480324 7.274467 8.771641 31 C 8.195135 11.699472 14.739942 8.498162 10.005597 32 H 2.771162 2.347935 6.063743 3.303351 4.110104 33 H 3.289651 3.892083 7.444151 2.590748 2.073110 34 H 3.410932 2.304030 6.353722 3.353833 2.059436 35 H 4.378511 4.967871 6.950246 2.520293 5.186508 36 H 4.785720 3.932307 5.456695 3.092689 5.175442 37 H 3.819360 4.623052 7.071725 3.841415 5.939488 38 H 5.213690 4.605828 6.402758 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320667 3.866059 40 H 6.931583 2.571326 2.608549 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754968 5.467237 42 H 5.869564 3.426813 6.118113 4.878677 2.132741 43 H 2.448618 6.810531 11.104259 6.191328 6.690763 44 H 8.018334 6.370894 7.118893 4.616659 3.130240 45 H 4.440944 8.692556 12.672463 7.060885 7.972047 46 H 4.900068 7.430977 10.148471 3.970041 5.991884 47 H 6.784564 10.849274 14.532722 8.520207 9.639111 48 H 7.115455 9.891046 12.413444 6.222536 8.100024 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943247 2.255401 0.000000 9 N 7.610275 10.646678 12.631251 0.000000 10 C 3.225517 2.977055 4.497123 10.368719 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563391 2.426983 3.608746 10.397241 1.547147 13 C 4.669054 3.428178 4.405817 11.816218 1.535060 14 C 3.024788 5.381842 7.023776 10.095918 2.552082 15 C 1.297555 4.886786 6.489650 8.870036 2.556954 16 C 5.518747 4.310422 4.675736 12.915279 2.578405 17 C 5.498350 3.720732 4.735540 12.214080 2.547520 18 C 1.376898 5.975922 7.738772 6.866182 4.436941 19 C 6.849912 5.235658 5.228200 14.214390 3.868260 20 C 6.833827 4.748449 5.279651 13.569551 3.843523 21 C 6.037204 2.198828 1.322792 12.228889 3.601931 22 C 2.314201 6.469317 7.936553 7.777844 4.815226 23 C 7.395296 5.394484 5.489147 14.490004 4.333707 24 C 2.452437 6.680760 8.575511 5.396151 5.542290 25 C 6.382902 1.324002 1.353016 11.677911 4.126075 26 C 3.742255 7.863621 9.647989 4.833224 6.833438 27 C 2.826972 6.471673 8.546622 4.835885 5.595195 28 C 4.876282 8.714777 10.565484 3.510770 7.929388 29 C 4.212092 7.477518 9.566409 3.513263 6.886457 30 C 5.070274 8.547302 10.533275 2.592311 7.958393 31 C 6.465507 9.675148 11.665371 1.162981 9.275064 32 H 3.328931 4.971146 6.098461 10.937707 2.144467 33 H 2.938049 2.728763 4.164273 9.415339 2.158745 34 H 4.041615 3.302527 3.920523 11.078113 2.193748 35 H 2.791940 5.283267 7.165776 9.308198 2.826727 36 H 4.061825 5.508576 6.980815 11.058173 2.766533 37 H 3.260294 6.386795 7.984137 10.143990 3.501833 38 H 3.774990 1.925955 4.058724 9.687461 1.934129 39 H 5.269809 3.571325 4.975145 11.512411 2.705359 40 H 7.581443 6.068684 5.778672 15.052824 4.731482 41 H 7.577022 5.328196 5.871608 13.982726 4.713250 42 H 6.389092 3.228093 2.150899 12.839176 4.010023 43 H 3.357817 7.328768 8.678645 7.750395 5.835051 44 H 7.087628 2.103157 2.149015 11.834667 4.960985 45 H 4.105944 8.283222 9.911505 5.634558 7.129673 46 H 2.443903 5.723390 7.881296 5.656883 4.807901 47 H 5.843635 9.667190 11.442127 3.490779 8.910931 48 H 4.841596 7.608397 9.757162 3.495432 7.210179 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162574 3.102424 1.395454 3.836071 4.488341 17 C 3.566565 3.643391 1.396974 3.626594 4.917213 18 C 3.674545 4.435587 5.908064 4.278247 2.220476 19 C 4.441060 4.406572 2.451568 4.854424 5.825694 20 C 4.741195 4.809448 2.442182 4.683565 6.169303 21 C 4.905385 2.535113 3.622750 6.123516 5.431498 22 C 3.914640 4.577171 6.193038 4.755843 2.439171 23 C 5.071930 5.092636 2.798781 5.188205 6.527989 24 C 4.938430 5.550326 7.042413 5.329564 3.583102 25 C 5.643705 3.476757 4.235511 6.570783 6.145169 26 C 6.169791 6.694193 8.339652 6.602539 4.730934 27 C 5.215048 5.789304 7.050702 5.375158 4.117686 28 C 7.360036 7.817284 9.441137 7.677045 5.977578 29 C 6.577040 7.055061 8.319623 6.646144 5.503325 30 C 7.541239 7.980808 9.438548 7.701967 6.306682 31 C 8.915675 9.301360 10.737035 9.008113 7.717563 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141392 2.572121 34 H 2.764699 1.090007 2.830963 4.236135 3.116185 35 H 2.164129 4.177056 3.549558 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405894 2.741522 3.777043 3.746620 39 H 3.751844 3.874706 2.129061 3.629615 4.942294 40 H 5.153079 5.090501 3.427545 5.634001 6.465880 41 H 5.624069 5.718023 3.427586 5.387092 7.027505 42 H 5.095842 2.875903 3.927149 6.401564 5.615640 43 H 4.949360 5.456335 7.194786 5.796491 3.499361 44 H 6.491720 4.459672 5.035289 7.286220 6.982979 45 H 6.358116 6.878701 8.610578 6.908403 4.862729 46 H 4.558418 5.182148 6.200702 4.615520 3.706004 47 H 8.301084 8.723979 10.427173 8.651765 6.875911 48 H 7.039285 7.482022 8.566476 6.976514 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755281 4.310228 6.809751 4.518632 4.996298 22 C 6.656192 7.297197 1.373577 8.007742 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168529 25 C 4.894748 4.354071 7.237852 5.569214 5.086678 26 C 9.127480 9.159549 2.511588 10.493199 10.524662 27 C 8.107864 7.575976 2.480669 9.411111 8.948725 28 C 10.321210 10.152109 3.780705 11.679788 11.530567 29 C 9.427927 8.743524 3.760706 10.714193 10.106070 30 C 10.462557 9.972276 4.273898 11.786861 11.347210 31 C 11.807378 11.189349 5.703208 13.117346 12.554716 32 H 2.738683 3.843871 4.309070 3.965702 4.809864 33 H 4.138443 4.493407 3.607643 5.471462 5.750348 34 H 2.893015 4.128595 4.767413 4.172086 5.124044 35 H 4.569129 3.844846 4.088381 5.589683 4.998906 36 H 3.378507 2.996091 5.344814 4.159306 3.841982 37 H 4.550118 4.626077 4.298225 5.510573 5.572313 38 H 4.027169 2.917031 4.923155 5.084972 4.237059 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681449 4.797791 7.083142 4.371909 5.362617 43 H 7.574299 8.336877 2.219293 8.914747 9.587476 44 H 5.783220 4.907157 7.943569 6.353974 5.546860 45 H 9.253748 9.553589 2.745246 10.621330 10.892341 46 H 7.341414 6.612910 2.665625 8.600305 7.974774 47 H 11.254611 11.183730 4.657330 12.621724 12.560740 48 H 9.765437 8.823600 4.628496 10.997382 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065773 8.848585 0.000000 24 C 7.792441 2.540160 9.803151 0.000000 25 C 2.088318 7.661293 5.630080 7.918540 0.000000 26 C 8.851337 3.032191 11.106272 1.402987 9.050869 27 C 7.930115 3.775242 9.758729 1.402679 7.698281 28 C 9.879617 4.415257 12.209355 2.425239 9.864236 29 C 9.060561 4.958141 10.992463 2.425382 8.634725 30 C 9.979893 5.222075 12.164125 2.803843 9.679818 31 C 11.201506 6.627850 13.434242 4.233172 10.750010 32 H 4.947333 4.214903 4.833763 5.688160 6.037778 33 H 3.205687 3.820980 6.133926 4.623969 3.869281 34 H 2.649134 4.593432 5.115246 6.025258 4.136433 35 H 6.397501 4.862027 5.743181 4.889228 6.516805 36 H 6.149961 5.780856 4.329911 6.392618 6.577041 37 H 7.006401 4.633982 5.940666 5.357956 7.590263 38 H 3.680801 5.665400 5.137786 5.606102 3.147282 39 H 4.697107 7.280222 3.374801 7.422253 4.300540 40 H 5.026389 8.506836 2.162106 9.978846 6.313521 41 H 5.784530 9.435141 2.144341 9.843350 5.558586 42 H 1.081200 6.936442 5.155698 8.182311 3.147902 43 H 7.607418 1.080565 9.819369 2.949653 8.467681 44 H 3.133651 8.481641 6.222716 8.482692 1.081334 45 H 9.022569 2.737006 11.352021 2.164310 9.449614 46 H 7.310035 4.035908 8.850454 2.145745 6.970511 47 H 10.742343 5.077363 13.201393 3.408886 10.787307 48 H 9.372549 5.899550 11.143892 3.409092 8.716778 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137404 8.076999 7.516406 8.392070 33 H 5.716581 4.913675 6.811542 6.150925 7.004302 34 H 7.061180 6.471609 8.276067 7.777684 8.598571 35 H 6.222073 4.681308 7.161951 5.866647 7.015296 36 H 7.683704 6.360614 8.741689 7.599544 8.710865 37 H 6.510986 5.556081 7.609440 6.806594 7.744250 38 H 6.936626 5.244675 7.785579 6.317996 7.521592 39 H 8.811547 7.019154 9.696229 8.094248 9.382621 40 H 11.148396 10.234073 12.384017 11.564583 12.581121 41 H 11.224394 9.493891 12.157797 10.573607 11.867263 42 H 9.172609 8.482729 10.281974 9.669677 10.513940 43 H 2.926498 4.321263 4.262381 5.322713 5.304159 44 H 9.613562 8.111407 10.314245 8.924625 10.002783 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320146 3.263549 0.000000 34 H 9.958574 2.611847 1.780343 0.000000 35 H 8.257364 3.059554 4.242081 4.737529 0.000000 36 H 9.989863 2.501011 4.711164 4.534436 1.776647 37 H 9.054060 2.479001 4.849972 4.878902 1.774639 38 H 8.686700 4.034335 2.585392 3.458181 3.474124 39 H 10.530984 4.299391 4.528266 4.585516 3.528662 40 H 13.938371 4.494639 6.149186 4.652196 6.463435 41 H 13.012012 5.787589 6.604601 6.125182 5.557265 42 H 11.782188 4.908985 3.592255 2.550533 6.832421 43 H 6.639454 5.148672 4.663679 5.376065 5.918426 44 H 10.974787 6.969641 4.762684 5.188529 7.113234 45 H 4.582564 6.843824 5.922670 7.083045 6.687678 46 H 4.600573 5.566141 4.424541 5.963750 3.823654 47 H 2.673619 8.956557 7.701425 9.117092 8.181588 48 H 2.675608 8.044559 6.641005 8.301205 6.083906 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979238 4.812333 0.000000 39 H 3.136404 4.685587 2.431611 0.000000 40 H 4.968747 6.161690 6.061816 4.950633 0.000000 41 H 4.505102 6.273832 4.788148 2.502344 4.298725 42 H 6.416387 7.182852 4.510512 5.360229 4.660052 43 H 6.816810 5.595017 6.660502 8.341607 9.345368 44 H 7.260880 8.336728 3.672707 4.689563 7.132951 45 H 7.995308 6.722527 7.465057 9.317520 11.187410 46 H 5.528184 4.943614 4.332853 5.999811 9.475954 47 H 9.728095 8.523282 8.816499 10.754355 13.287969 48 H 7.844773 7.220369 6.403132 8.068163 11.905893 41 42 43 44 45 41 H 0.000000 42 H 6.240049 0.000000 43 H 10.480481 7.601254 0.000000 44 H 5.831081 4.164493 9.289961 0.000000 45 H 11.663233 9.220788 2.266858 10.095151 0.000000 46 H 8.473815 7.927377 4.788897 7.359120 4.295808 47 H 13.209489 11.097290 4.713981 11.244184 2.455380 48 H 10.517000 10.071948 6.344098 8.886321 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707915536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000001 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2303 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1307 823. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000460 -0.000001659 -0.000000860 2 9 0.000000234 -0.000001106 -0.000000255 3 9 -0.000000058 0.000000429 -0.000000068 4 8 -0.000000200 0.000000681 0.000000304 5 7 -0.000000193 -0.000000195 0.000001017 6 7 0.000000063 -0.000000383 -0.000000641 7 7 -0.000000170 0.000000018 0.000001584 8 7 -0.000000344 -0.000000686 0.000002343 9 7 -0.000000210 0.000001239 -0.000000009 10 6 0.000000022 0.000000080 -0.000000087 11 6 0.000000130 -0.000000242 -0.000000800 12 6 -0.000000016 -0.000000554 0.000000500 13 6 -0.000000004 0.000000035 0.000000311 14 6 -0.000000017 0.000000525 -0.000001156 15 6 0.000000020 -0.000000026 -0.000000817 16 6 0.000000199 -0.000000426 -0.000000309 17 6 -0.000000157 0.000000788 0.000000071 18 6 0.000000268 -0.000000450 -0.000000474 19 6 -0.000000094 -0.000000348 -0.000000340 20 6 -0.000000080 0.000000891 0.000000101 21 6 0.000000015 -0.000000777 0.000001873 22 6 0.000000107 -0.000000937 -0.000000854 23 6 -0.000000036 0.000000255 0.000000200 24 6 0.000000050 -0.000000156 -0.000000547 25 6 0.000000205 -0.000000146 0.000002304 26 6 0.000000064 -0.000000416 -0.000000699 27 6 -0.000000045 0.000000578 -0.000000155 28 6 0.000000070 -0.000000043 -0.000000711 29 6 -0.000000012 0.000001017 -0.000000138 30 6 -0.000000075 0.000000551 -0.000000154 31 6 -0.000000099 0.000001048 -0.000000161 32 1 0.000000102 -0.000000699 -0.000000888 33 1 0.000000026 -0.000000622 0.000000614 34 1 0.000000082 -0.000001128 0.000000446 35 1 -0.000000016 0.000000898 -0.000001065 36 1 -0.000000000 0.000000624 -0.000001278 37 1 0.000000147 0.000000273 -0.000001799 38 1 -0.000000079 0.000000685 0.000000740 39 1 -0.000000194 0.000001215 0.000000263 40 1 0.000000174 -0.000000791 -0.000000290 41 1 -0.000000198 0.000001413 0.000000251 42 1 0.000000003 -0.000001423 0.000001567 43 1 0.000000240 -0.000001558 -0.000000939 44 1 -0.000000327 0.000000482 0.000002650 45 1 0.000000207 -0.000001016 -0.000000837 46 1 -0.000000153 0.000000905 -0.000000235 47 1 0.000000078 -0.000000374 -0.000000626 48 1 -0.000000187 0.000001532 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000068 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= -1.32D-11 DEPred=-2.43D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.31692061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65332 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.122561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730740 2.573141 2 9 0 -3.567916 -1.090232 1.752933 3 9 0 -7.014345 -1.105437 -1.411757 4 8 0 -0.869917 0.259117 -1.274025 5 7 0 -2.106310 2.040720 0.703474 6 7 0 1.543503 -1.027870 0.242237 7 7 0 -1.797459 2.734074 -0.414095 8 7 0 -3.462438 3.760857 0.708578 9 7 0 8.630856 0.988201 -1.660699 10 6 0 -1.555183 -0.221016 -0.146503 11 6 0 -0.890258 -1.574976 0.260696 12 6 0 -1.417053 0.802588 1.005374 13 6 0 -3.035682 -0.462143 -0.472676 14 6 0 -0.804277 -2.529806 -0.933107 15 6 0 0.472516 -1.397053 0.874962 16 6 0 -3.968320 -0.881656 0.476791 17 6 0 -3.517373 -0.273636 -1.770357 18 6 0 2.644713 -0.978636 1.067320 19 6 0 -5.305811 -1.104438 0.193778 20 6 0 -4.851174 -0.484639 -2.105997 21 6 0 -3.101096 2.664947 1.355255 22 6 0 2.396622 -1.327547 2.372474 23 6 0 -5.725533 -0.896837 -1.112145 24 6 0 3.938128 -0.566814 0.502325 25 6 0 -2.640842 3.753589 -0.366401 26 6 0 5.121921 -0.609031 1.254138 27 6 0 3.997745 -0.117054 -0.824953 28 6 0 6.328527 -0.209982 0.703437 29 6 0 5.199910 0.283683 -1.386336 30 6 0 6.375434 0.240842 -0.624069 31 6 0 7.618764 0.652832 -1.196239 32 1 0 -1.537150 -2.017059 1.025096 33 1 0 -0.355842 1.022716 1.147674 34 1 0 -1.831623 0.413295 1.935266 35 1 0 -0.144042 -2.117017 -1.697059 36 1 0 -1.793260 -2.690974 -1.369751 37 1 0 -0.407319 -3.496452 -0.612076 38 1 0 -1.048423 1.217791 -1.335574 39 1 0 -2.809545 0.040312 -2.529202 40 1 0 -5.992638 -1.428043 0.966599 41 1 0 -5.212716 -0.335088 -3.117053 42 1 0 -3.517954 2.295162 2.281799 43 1 0 3.079461 -1.364546 3.209124 44 1 0 -2.653857 4.514880 -1.134221 45 1 0 5.107775 -0.963890 2.279540 46 1 0 3.082824 -0.086424 -1.406053 47 1 0 7.238787 -0.247508 1.292384 48 1 0 5.236062 0.631760 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273454 6.295632 0.000000 5 N 5.083349 3.611165 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127296 4.790628 7 N 5.942569 4.738759 6.553859 2.779429 1.350959 8 N 7.164031 4.963352 6.386915 4.786864 2.190429 9 N 9.355744 12.836775 15.786628 9.536549 11.044630 10 C 3.867717 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680111 2.961050 6.388486 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113986 6.389278 2.810449 5.026270 15 C 1.751724 4.146090 7.833723 3.027073 4.300934 16 C 5.226468 1.353649 3.590956 3.737220 3.472570 17 C 6.256464 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251342 9.972929 4.400744 5.641021 19 C 6.530438 2.334833 2.344533 4.867328 4.515375 20 C 7.399081 4.111548 2.355137 4.134702 4.669566 21 C 5.965357 3.804923 6.098006 4.204675 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865764 23 C 7.491587 3.591850 1.339521 4.993941 5.002448 24 C 3.981113 7.627495 11.131509 5.191808 6.585965 25 C 7.083211 5.367833 6.620456 4.021354 2.089085 26 C 4.708441 8.717432 12.435529 6.561053 7.718274 27 C 4.974109 8.051819 11.071918 4.902785 6.652185 28 C 6.082935 9.990789 13.539133 7.479839 8.729956 29 C 6.292519 9.413682 12.293019 6.070915 7.799701 30 C 6.769716 10.309806 13.480323 7.274468 8.771654 31 C 8.195134 11.699474 14.739941 8.498163 10.005610 32 H 2.771164 2.347928 6.063743 3.303352 4.110104 33 H 3.289653 3.892082 7.444151 2.590750 2.073110 34 H 3.410943 2.304029 6.353717 3.353833 2.059436 35 H 4.378514 4.967861 6.950234 2.520290 5.186505 36 H 4.785720 3.932294 5.456686 3.092695 5.175442 37 H 3.819360 4.623044 7.071721 3.841415 5.939488 38 H 5.213687 4.605831 6.402766 0.977092 2.440093 39 H 6.464826 4.493321 4.499085 2.320669 3.866054 40 H 6.931585 2.571325 2.608551 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467234 42 H 5.869577 3.426819 6.118103 4.878674 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690766 44 H 8.018334 6.370906 7.118908 4.616655 3.130239 45 H 4.440945 8.692576 12.672470 7.060904 7.972120 46 H 4.900066 7.430960 10.148460 3.970011 5.991825 47 H 6.784565 10.849291 14.532729 8.520223 9.639173 48 H 7.115454 9.891033 12.413435 6.222517 8.099982 6 7 8 9 10 6 N 0.000000 7 N 5.073955 0.000000 8 N 6.943258 2.255402 0.000000 9 N 7.610275 10.646683 12.631266 0.000000 10 C 3.225521 2.977055 4.497121 10.368722 0.000000 11 C 2.494566 4.454915 5.940356 10.045559 1.562417 12 C 3.563403 2.426982 3.608746 10.397254 1.547147 13 C 4.669056 3.428182 4.405816 11.816219 1.535060 14 C 3.024784 5.381841 7.023773 10.095916 2.552081 15 C 1.297555 4.886784 6.489652 8.870035 2.556955 16 C 5.518748 4.310430 4.675742 12.915280 2.578404 17 C 5.498351 3.720735 4.735533 12.214079 2.547520 18 C 1.376899 5.975927 7.738785 6.866181 4.436945 19 C 6.849912 5.235668 5.228206 14.214391 3.868260 20 C 6.833827 4.748454 5.279646 13.569550 3.843523 21 C 6.037218 2.198828 1.322792 12.228906 3.601930 22 C 2.314201 6.469316 7.936561 7.777843 4.815228 23 C 7.395296 5.394493 5.489148 14.490003 4.333707 24 C 2.452437 6.680767 8.575527 5.396151 5.542294 25 C 6.382909 1.324001 1.353016 11.677917 4.126074 26 C 3.742252 7.863662 9.648046 4.833224 6.833453 27 C 2.826975 6.471639 8.546592 4.835885 5.595186 28 C 4.876280 8.714814 10.565538 3.510769 7.929401 29 C 4.212094 7.477489 9.566383 3.513263 6.886449 30 C 5.070274 8.547308 10.533290 2.592311 7.958396 31 C 6.465507 9.675153 11.665385 1.162981 9.275067 32 H 3.328931 4.971146 6.098462 10.937707 2.144468 33 H 2.938065 2.728760 4.164272 9.415355 2.158745 34 H 4.041630 3.302526 3.920523 11.078129 2.193748 35 H 2.791939 5.283263 7.165769 9.308198 2.826723 36 H 4.061823 5.508579 6.980812 11.058173 2.766535 37 H 3.260284 6.386794 7.984136 10.143980 3.501833 38 H 3.774992 1.925952 4.058721 9.687459 1.934130 39 H 5.269812 3.571324 4.975134 11.512410 2.705360 40 H 7.581441 6.068695 5.778682 15.052824 4.731481 41 H 7.577022 5.328200 5.871600 13.982723 4.713250 42 H 6.389107 3.228093 2.150899 12.839198 4.010021 43 H 3.357817 7.328762 8.678648 7.750393 5.835051 44 H 7.087633 2.103157 2.149015 11.834669 4.960985 45 H 4.105938 8.283288 9.911595 5.634558 7.129695 46 H 2.443909 5.723317 7.881225 5.656883 4.807878 47 H 5.843632 9.667246 11.442205 3.490778 8.910949 48 H 4.841600 7.608341 9.757105 3.495431 7.210164 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076751 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836062 4.488340 17 C 3.566566 3.643389 1.396974 3.626593 4.917214 18 C 3.674546 4.435599 5.908066 4.278244 2.220476 19 C 4.441057 4.406571 2.451568 4.854415 5.825693 20 C 4.741194 4.809445 2.442182 4.683561 6.169302 21 C 4.905386 2.535113 3.622748 6.123514 5.431503 22 C 3.914640 4.577178 6.193039 4.755843 2.439171 23 C 5.071928 5.092635 2.798781 5.188198 6.527988 24 C 4.938429 5.550341 7.042415 5.329560 3.583102 25 C 5.643704 3.476756 4.235515 6.570782 6.145168 26 C 6.169788 6.694232 8.339662 6.602518 4.730932 27 C 5.215050 5.789290 7.050694 5.375173 4.117687 28 C 7.360033 7.817319 9.441146 7.677028 5.977576 29 C 6.577041 7.055051 8.319616 6.646157 5.503326 30 C 7.541239 7.980821 9.438549 7.701964 6.306681 31 C 8.915675 9.301372 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465816 4.141395 2.572125 34 H 2.764701 1.090007 2.830960 4.236135 3.116193 35 H 2.164129 4.177056 3.549550 1.090838 2.741129 36 H 2.172377 4.241194 2.704819 1.093033 3.441905 37 H 2.164955 4.702920 4.016810 1.093180 2.718983 38 H 3.220659 2.405893 2.741527 3.777045 3.746616 39 H 3.751847 3.874704 2.129061 3.629618 4.942295 40 H 5.153074 5.090500 3.427544 5.633991 6.465878 41 H 5.624069 5.718021 3.427586 5.387090 7.027504 42 H 5.095843 2.875904 3.927143 6.401560 5.615647 43 H 4.949361 5.456338 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035295 7.286219 6.982977 45 H 6.358109 6.878759 8.610594 6.908368 4.862725 46 H 4.558423 5.182106 6.200684 4.615555 3.706007 47 H 8.301080 8.724027 10.427187 8.651738 6.875909 48 H 7.039289 7.481996 8.566463 6.976538 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755285 4.310221 6.809767 4.518635 4.996292 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264698 9.168529 25 C 4.894758 4.354072 7.237859 5.569227 5.086683 26 C 9.127490 9.159556 2.511587 10.493207 10.524667 27 C 8.107856 7.575968 2.480669 9.411104 8.948718 28 C 10.321219 10.152115 3.780704 11.679795 11.530570 29 C 9.427920 8.743517 3.760705 10.714187 10.106063 30 C 10.462558 9.972276 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703207 13.117347 12.554715 32 H 2.738680 3.843873 4.309070 3.965699 4.809865 33 H 4.138442 4.493407 3.607658 5.471461 5.750348 34 H 2.893012 4.128591 4.767430 4.172083 5.124039 35 H 4.569118 3.844839 4.088381 5.589672 4.998897 36 H 3.378496 2.996093 5.344813 4.159295 3.841980 37 H 4.550112 4.626077 4.298216 5.510567 5.572312 38 H 4.027175 2.917037 4.923154 5.084979 4.237066 39 H 3.350937 1.084173 6.612274 3.867353 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681448 4.797780 7.083162 4.371905 5.362604 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783231 4.907160 7.943573 6.353989 5.546868 45 H 9.253764 9.553601 2.745244 10.621342 10.892349 46 H 7.341398 6.612894 2.665625 8.600291 7.974761 47 H 11.254625 11.183740 4.657330 12.621735 12.560747 48 H 9.765425 8.823588 4.628496 10.997371 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065771 8.848587 0.000000 24 C 7.792460 2.540159 9.803151 0.000000 25 C 2.088318 7.661293 5.630090 7.918548 0.000000 26 C 8.851394 3.032193 11.106278 1.402987 9.050916 27 C 7.930092 3.775239 9.758723 1.402678 7.698245 28 C 9.879669 4.415259 12.209360 2.425239 9.864280 29 C 9.060543 4.958138 10.992457 2.425382 8.634692 30 C 9.979911 5.222074 12.164125 2.803843 9.679825 31 C 11.201524 6.627849 13.434241 4.233172 10.750016 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205687 3.820985 6.133926 4.623987 3.869278 34 H 2.649134 4.593445 5.115242 6.025276 4.136432 35 H 6.397497 4.862030 5.743170 4.889226 6.516799 36 H 6.149958 5.780856 4.329903 6.392615 6.577043 37 H 7.006402 4.633980 5.940663 5.357945 7.590262 38 H 3.680799 5.665395 5.137794 5.606102 3.147279 39 H 4.697097 7.280223 3.374801 7.422254 4.300535 40 H 5.026394 8.506837 2.162106 9.978846 6.313535 41 H 5.784521 9.435142 2.144341 9.843350 5.558588 42 H 1.081201 6.936458 5.155689 8.182334 3.147903 43 H 7.607426 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481639 6.222730 8.482698 1.081334 45 H 9.022656 2.737011 11.352030 2.164310 9.449691 46 H 7.309974 4.035904 8.850441 2.145746 6.970432 47 H 10.742417 5.077366 13.201401 3.408886 10.787373 48 H 9.372504 5.899546 11.143882 3.409092 8.716714 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716627 4.913660 6.811584 6.150915 7.004319 34 H 7.061223 6.471600 8.276105 7.777679 8.598588 35 H 6.222055 4.681327 7.161935 5.866663 7.015296 36 H 7.683685 6.360629 8.741673 7.599558 8.710863 37 H 6.510948 5.556099 7.609407 6.806608 7.744239 38 H 6.936645 5.244650 7.785595 6.317975 7.521590 39 H 8.811554 7.019147 9.696234 8.094241 9.382621 40 H 11.148403 10.234065 12.384023 11.564577 12.581121 41 H 11.224397 9.493884 12.157799 10.573601 11.867261 42 H 9.172670 8.482713 10.282030 9.669664 10.513963 43 H 2.926503 4.321257 4.262384 5.322707 5.304157 44 H 9.613608 8.111366 10.314287 8.924586 10.002787 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320162 3.263548 0.000000 34 H 9.958591 2.611847 1.780344 0.000000 35 H 8.257364 3.059553 4.242086 4.737530 0.000000 36 H 9.989862 2.501009 4.711167 4.534435 1.776647 37 H 9.054049 2.479003 4.849974 4.878905 1.774639 38 H 8.686699 4.034336 2.585391 3.458180 3.474122 39 H 10.530983 4.299395 4.528267 4.585513 3.528659 40 H 13.938371 4.494634 6.149184 4.652191 6.463422 41 H 13.012010 5.787591 6.604601 6.125177 5.557257 42 H 11.782211 4.908986 3.592256 2.550534 6.832417 43 H 6.639452 5.148674 4.663679 5.376074 5.918431 44 H 10.974790 6.969642 4.762681 5.188528 7.113228 45 H 4.582565 6.843816 5.922739 7.083107 6.687647 46 H 4.600573 5.566147 4.424493 5.963717 3.823697 47 H 2.673619 8.956552 7.701481 9.117143 8.181565 48 H 2.675608 8.044564 6.640976 8.301185 6.083935 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979246 4.812333 0.000000 39 H 3.136413 4.685591 2.431616 0.000000 40 H 4.968733 6.161682 6.061823 4.950633 0.000000 41 H 4.505102 6.273833 4.788155 2.502343 4.298725 42 H 6.416381 7.182852 4.510509 5.360217 4.660050 43 H 6.816812 5.595018 6.660494 8.341607 9.345369 44 H 7.260884 8.336726 3.672704 4.689560 7.132968 45 H 7.995275 6.722467 7.465089 9.317531 11.187422 46 H 5.528218 4.943661 4.332799 5.999795 9.475939 47 H 9.728071 8.523235 8.816526 10.754364 13.287980 48 H 7.844799 7.220400 6.403095 8.068150 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240035 0.000000 43 H 10.480482 7.601268 0.000000 44 H 5.831086 4.164493 9.289953 0.000000 45 H 11.663238 9.220879 2.266872 10.095227 0.000000 46 H 8.473803 7.927324 4.788890 7.359035 4.295808 47 H 13.209494 11.097369 4.713986 11.244250 2.455381 48 H 10.516990 10.071910 6.344091 8.886248 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704378263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3210 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 819 240. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000046 -0.000000897 -0.000000965 2 9 0.000000101 -0.000001115 -0.000000315 3 9 -0.000000065 0.000000400 -0.000000018 4 8 -0.000000046 0.000000597 0.000000203 5 7 -0.000000013 -0.000000760 0.000001568 6 7 0.000000048 0.000000315 -0.000000601 7 7 -0.000000053 0.000000285 0.000001777 8 7 0.000000135 -0.000000349 0.000002411 9 7 -0.000000115 0.000001324 -0.000000063 10 6 -0.000000040 -0.000000074 0.000000166 11 6 0.000000046 -0.000000152 -0.000000666 12 6 0.000000069 -0.000000654 0.000000646 13 6 -0.000000040 0.000000172 -0.000000316 14 6 0.000000118 0.000000366 -0.000001358 15 6 0.000000267 -0.000000990 -0.000000644 16 6 -0.000000018 -0.000000463 0.000000036 17 6 -0.000000065 0.000000750 0.000000266 18 6 -0.000000103 -0.000000424 -0.000000814 19 6 0.000000218 -0.000000377 0.000000040 20 6 -0.000000148 0.000000891 0.000000178 21 6 -0.000000049 -0.000001048 0.000001486 22 6 0.000000368 -0.000001494 -0.000000797 23 6 -0.000000034 0.000000393 -0.000000299 24 6 0.000000133 -0.000000013 -0.000000484 25 6 -0.000000689 0.000000184 0.000002007 26 6 0.000000160 -0.000000466 -0.000000569 27 6 -0.000000077 0.000000659 -0.000000444 28 6 0.000000031 -0.000000133 -0.000000288 29 6 -0.000000182 0.000000934 -0.000000219 30 6 -0.000000023 0.000000705 -0.000000421 31 6 -0.000000185 0.000000911 -0.000000093 32 1 0.000000221 -0.000000553 -0.000000938 33 1 0.000000049 -0.000000658 0.000000637 34 1 0.000000154 -0.000001139 0.000000350 35 1 -0.000000039 0.000000879 -0.000001067 36 1 0.000000061 0.000000654 -0.000001239 37 1 0.000000087 0.000000329 -0.000001772 38 1 -0.000000212 0.000000610 0.000000800 39 1 -0.000000186 0.000001204 0.000000293 40 1 0.000000077 -0.000000821 -0.000000287 41 1 -0.000000222 0.000001409 0.000000238 42 1 0.000000104 -0.000001351 0.000001439 43 1 0.000000326 -0.000001605 -0.000000875 44 1 -0.000000259 0.000000487 0.000002632 45 1 0.000000195 -0.000000964 -0.000000841 46 1 -0.000000058 0.000000873 -0.000000192 47 1 0.000000122 -0.000000350 -0.000000579 48 1 -0.000000216 0.000001519 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002632 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000075 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= 3.18D-11 DEPred=-2.12D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-8.79793095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79057 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 -0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 0.00000 0.00000 -0.99090 D11 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D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.992364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730751 2.573132 2 9 0 -3.567917 -1.090230 1.752932 3 9 0 -7.014350 -1.105419 -1.411754 4 8 0 -0.869918 0.259114 -1.274029 5 7 0 -2.106301 2.040714 0.703481 6 7 0 1.543500 -1.027869 0.242232 7 7 0 -1.797457 2.734071 -0.414088 8 7 0 -3.462423 3.760857 0.708602 9 7 0 8.630854 0.988210 -1.660693 10 6 0 -1.555183 -0.221020 -0.146507 11 6 0 -0.890260 -1.574983 0.260687 12 6 0 -1.417045 0.802579 1.005373 13 6 0 -3.035684 -0.462142 -0.472677 14 6 0 -0.804279 -2.529809 -0.933119 15 6 0 0.472515 -1.397063 0.874954 16 6 0 -3.968321 -0.881651 0.476791 17 6 0 -3.517375 -0.273632 -1.770357 18 6 0 2.644710 -0.978640 1.067316 19 6 0 -5.305813 -1.104428 0.193779 20 6 0 -4.851177 -0.484629 -2.105996 21 6 0 -3.101079 2.664942 1.355271 22 6 0 2.396620 -1.327564 2.372466 23 6 0 -5.725537 -0.896824 -1.112144 24 6 0 3.938124 -0.566812 0.502324 25 6 0 -2.640838 3.753587 -0.366386 26 6 0 5.121909 -0.608980 1.254155 27 6 0 3.997751 -0.117097 -0.824969 28 6 0 6.328514 -0.209928 0.703456 29 6 0 5.199916 0.283640 -1.386351 30 6 0 6.375431 0.240847 -0.624067 31 6 0 7.618762 0.652838 -1.196235 32 1 0 -1.537152 -2.017067 1.025085 33 1 0 -0.355833 1.022703 1.147669 34 1 0 -1.831612 0.413283 1.935266 35 1 0 -0.144040 -2.117021 -1.697068 36 1 0 -1.793261 -2.690972 -1.369767 37 1 0 -0.407326 -3.496458 -0.612090 38 1 0 -1.048427 1.217787 -1.335577 39 1 0 -2.809547 0.040313 -2.529204 40 1 0 -5.992642 -1.428030 0.966600 41 1 0 -5.212720 -0.335075 -3.117052 42 1 0 -3.517930 2.295157 2.281818 43 1 0 3.079459 -1.364574 3.209116 44 1 0 -2.653856 4.514880 -1.134205 45 1 0 5.107755 -0.963797 2.279571 46 1 0 3.082838 -0.086504 -1.406082 47 1 0 7.238767 -0.247416 1.292416 48 1 0 5.236076 0.631680 -2.413297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679034 0.000000 4 O 4.622013 4.273455 6.295630 0.000000 5 N 5.083339 3.611160 6.201719 2.934841 0.000000 6 N 2.562674 5.330355 8.716563 3.127293 4.790616 7 N 5.942564 4.738753 6.553853 2.779432 1.350959 8 N 7.164020 4.963345 6.386919 4.786869 2.190430 9 N 9.355745 12.836774 15.786629 9.536548 11.044618 10 C 3.867713 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103487 6.365692 2.391585 3.840324 12 C 3.680102 2.961050 6.388488 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917429 14 C 3.915048 4.113995 6.389285 2.810448 5.026272 15 C 1.751724 4.146092 7.833724 3.027074 4.300930 16 C 5.226465 1.353649 3.590956 3.737221 3.472567 17 C 6.256460 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251340 9.972928 4.400743 5.641009 19 C 6.530435 2.334832 2.344533 4.867327 4.515373 20 C 7.399078 4.111548 2.355137 4.134700 4.669568 21 C 5.965344 3.804916 6.098011 4.204677 1.343158 22 C 1.713465 6.001321 10.145739 5.146333 5.865757 23 C 7.491584 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627493 11.131509 5.191807 6.585950 25 C 7.083205 5.367825 6.620448 4.021358 2.089086 26 C 4.708440 8.717422 12.435526 6.561043 7.718234 27 C 4.974110 8.051826 11.071922 4.902794 6.652200 28 C 6.082935 9.990780 13.539130 7.479831 8.729920 29 C 6.292521 9.413688 12.293024 6.070923 7.799713 30 C 6.769716 10.309804 13.480323 7.274467 8.771641 31 C 8.195134 11.699473 14.739942 8.498162 10.005597 32 H 2.771162 2.347935 6.063744 3.303351 4.110103 33 H 3.289646 3.892083 7.444152 2.590748 2.073110 34 H 3.410929 2.304030 6.353721 3.353833 2.059436 35 H 4.378512 4.967870 6.950245 2.520293 5.186508 36 H 4.785721 3.932305 5.456694 3.092691 5.175443 37 H 3.819362 4.623051 7.071726 3.841416 5.939488 38 H 5.213687 4.605829 6.402759 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320667 3.866059 40 H 6.931584 2.571326 2.608549 5.840306 5.215847 41 H 8.354727 5.195418 2.597564 4.754968 5.467237 42 H 5.869560 3.426816 6.118116 4.878677 2.132741 43 H 2.448619 6.810532 11.104259 6.191327 6.690762 44 H 8.018329 6.370896 7.118897 4.616658 3.130240 45 H 4.440944 8.692561 12.672464 7.060889 7.972060 46 H 4.900067 7.430974 10.148469 3.970033 5.991867 47 H 6.784564 10.849278 14.532724 8.520211 9.639123 48 H 7.115455 9.891043 12.413442 6.222532 8.100012 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943246 2.255401 0.000000 9 N 7.610275 10.646676 12.631250 0.000000 10 C 3.225516 2.977055 4.497124 10.368719 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563391 2.426983 3.608746 10.397242 1.547147 13 C 4.669054 3.428179 4.405819 11.816218 1.535060 14 C 3.024787 5.381842 7.023778 10.095918 2.552082 15 C 1.297555 4.886785 6.489649 8.870036 2.556954 16 C 5.518747 4.310425 4.675740 12.915279 2.578405 17 C 5.498349 3.720734 4.735542 12.214079 2.547520 18 C 1.376898 5.975920 7.738771 6.866182 4.436941 19 C 6.849912 5.235660 5.228205 14.214390 3.868260 20 C 6.833826 4.748451 5.279654 13.569551 3.843523 21 C 6.037204 2.198827 1.322792 12.228889 3.601932 22 C 2.314201 6.469315 7.936552 7.777844 4.815226 23 C 7.395296 5.394487 5.489152 14.490004 4.333707 24 C 2.452437 6.680758 8.575510 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677910 4.126075 26 C 3.742254 7.863628 9.647997 4.833224 6.833441 27 C 2.826973 6.471662 8.546611 4.835885 5.595193 28 C 4.876281 8.714783 10.565491 3.510770 7.929390 29 C 4.212093 7.477509 9.566399 3.513263 6.886455 30 C 5.070274 8.547301 10.533273 2.592311 7.958393 31 C 6.465507 9.675146 11.665369 1.162981 9.275064 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938049 2.728762 4.164272 9.415340 2.158745 34 H 4.041616 3.302527 3.920523 11.078116 2.193748 35 H 2.791940 5.283267 7.165777 9.308198 2.826727 36 H 4.061825 5.508578 6.980818 11.058173 2.766534 37 H 3.260294 6.386796 7.984138 10.143988 3.501833 38 H 3.774989 1.925955 4.058724 9.687460 1.934129 39 H 5.269809 3.571326 4.975146 11.512410 2.705359 40 H 7.581443 6.068687 5.778678 15.052824 4.731482 41 H 7.577021 5.328198 5.871612 13.982725 4.713250 42 H 6.389091 3.228093 2.150898 12.839177 4.010023 43 H 3.357817 7.328766 8.678642 7.750395 5.835051 44 H 7.087626 2.103157 2.149015 11.834664 4.960986 45 H 4.105943 8.283234 9.911521 5.634558 7.129678 46 H 2.443904 5.723370 7.881276 5.656883 4.807895 47 H 5.843635 9.667200 11.442140 3.490778 8.910934 48 H 4.841597 7.608381 9.757145 3.495431 7.210176 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162574 3.102425 1.395454 3.836070 4.488341 17 C 3.566566 3.643390 1.396974 3.626595 4.917213 18 C 3.674545 4.435587 5.908064 4.278246 2.220476 19 C 4.441060 4.406572 2.451568 4.854423 5.825694 20 C 4.741195 4.809447 2.442182 4.683566 6.169302 21 C 4.905385 2.535113 3.622751 6.123517 5.431497 22 C 3.914640 4.577171 6.193038 4.755843 2.439171 23 C 5.071930 5.092637 2.798781 5.188205 6.527989 24 C 4.938430 5.550327 7.042413 5.329563 3.583102 25 C 5.643705 3.476757 4.235513 6.570784 6.145167 26 C 6.169790 6.694200 8.339654 6.602534 4.730934 27 C 5.215048 5.789298 7.050700 5.375162 4.117687 28 C 7.360035 7.817290 9.441139 7.677041 5.977577 29 C 6.577040 7.055057 8.319621 6.646148 5.503325 30 C 7.541239 7.980809 9.438548 7.701966 6.306682 31 C 8.915675 9.301361 10.737035 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764699 1.090007 2.830962 4.236134 3.116185 35 H 2.164129 4.177056 3.549558 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093032 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718985 38 H 3.220659 2.405894 2.741523 3.777044 3.746619 39 H 3.751844 3.874705 2.129061 3.629616 4.942293 40 H 5.153078 5.090501 3.427545 5.634000 6.465881 41 H 5.624069 5.718023 3.427586 5.387093 7.027504 42 H 5.095842 2.875903 3.927150 6.401564 5.615639 43 H 4.949360 5.456334 7.194787 5.796490 3.499361 44 H 6.491720 4.459672 5.035291 7.286221 6.982978 45 H 6.358114 6.878712 8.610582 6.908394 4.862727 46 H 4.558420 5.182136 6.200697 4.615529 3.706005 47 H 8.301083 8.723988 10.427176 8.651758 6.875910 48 H 7.039286 7.482015 8.566473 6.976520 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755284 4.310229 6.809750 4.518635 4.996300 22 C 6.656193 7.297197 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894751 4.354072 7.237851 5.569217 5.086680 26 C 9.127482 9.159550 2.511588 10.493200 10.524662 27 C 8.107862 7.575974 2.480669 9.411109 8.948722 28 C 10.321212 10.152110 3.780704 11.679789 11.530567 29 C 9.427926 8.743522 3.760706 10.714192 10.106068 30 C 10.462557 9.972275 4.273898 11.786862 11.347209 31 C 11.807378 11.189348 5.703208 13.117346 12.554715 32 H 2.738683 3.843872 4.309069 3.965702 4.809865 33 H 4.138443 4.493407 3.607643 5.471462 5.750348 34 H 2.893014 4.128594 4.767414 4.172086 5.124043 35 H 4.569128 3.844846 4.088381 5.589682 4.998906 36 H 3.378507 2.996093 5.344814 4.159306 3.841983 37 H 4.550118 4.626078 4.298224 5.510573 5.572314 38 H 4.027170 2.917031 4.923154 5.084973 4.237060 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842262 2.166000 8.925374 3.400319 1.084118 42 H 3.681451 4.797791 7.083142 4.371912 5.362618 43 H 7.574300 8.336877 2.219293 8.914748 9.587476 44 H 5.783223 4.907159 7.943567 6.353978 5.546863 45 H 9.253752 9.553591 2.745246 10.621332 10.892342 46 H 7.341411 6.612905 2.665625 8.600302 7.974771 47 H 11.254614 11.183732 4.657330 12.621726 12.560742 48 H 9.765435 8.823597 4.628496 10.997379 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065776 8.848586 0.000000 24 C 7.792441 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630083 7.918538 0.000000 26 C 8.851346 3.032191 11.106273 1.402987 9.050877 27 C 7.930106 3.775241 9.758728 1.402679 7.698270 28 C 9.879624 4.415258 12.209356 2.425239 9.864243 29 C 9.060553 4.958140 10.992462 2.425382 8.634714 30 C 9.979893 5.222075 12.164125 2.803843 9.679817 31 C 11.201506 6.627850 13.434241 4.233172 10.750009 32 H 4.947333 4.214903 4.833763 5.688160 6.037778 33 H 3.205686 3.820979 6.133927 4.623970 3.869281 34 H 2.649134 4.593434 5.115246 6.025260 4.136433 35 H 6.397502 4.862027 5.743180 4.889227 6.516805 36 H 6.149963 5.780855 4.329911 6.392618 6.577043 37 H 7.006402 4.633981 5.940667 5.357955 7.590263 38 H 3.680802 5.665399 5.137787 5.606101 3.147282 39 H 4.697107 7.280221 3.374801 7.422252 4.300540 40 H 5.026392 8.506837 2.162106 9.978846 6.313524 41 H 5.784531 9.435141 2.144341 9.843350 5.558587 42 H 1.081200 6.936442 5.155700 8.182311 3.147902 43 H 7.607417 1.080565 9.819370 2.949653 8.467679 44 H 3.133651 8.481639 6.222720 8.482690 1.081334 45 H 9.022585 2.737007 11.352023 2.164310 9.449629 46 H 7.310017 4.035907 8.850451 2.145746 6.970490 47 H 10.742356 5.077363 13.201395 3.408886 10.787319 48 H 9.372536 5.899549 11.143890 3.409092 8.716761 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716588 4.913669 6.811549 6.150921 7.004303 34 H 7.061188 6.471605 8.276074 7.777681 8.598573 35 H 6.222068 4.681312 7.161947 5.866651 7.015296 36 H 7.683699 6.360618 8.741685 7.599548 8.710864 37 H 6.510978 5.556086 7.609433 6.806598 7.744248 38 H 6.936630 5.244669 7.785582 6.317991 7.521591 39 H 8.811547 7.019152 9.696229 8.094246 9.382621 40 H 11.148398 10.234071 12.384018 11.564582 12.581121 41 H 11.224394 9.493889 12.157797 10.573605 11.867262 42 H 9.172618 8.482721 10.281982 9.669670 10.513941 43 H 2.926498 4.321262 4.262382 5.322712 5.304159 44 H 9.613570 8.111394 10.314252 8.924613 10.002781 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320148 3.263548 0.000000 34 H 9.958576 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242082 4.737529 0.000000 36 H 9.989863 2.501011 4.711164 4.534436 1.776647 37 H 9.054058 2.479001 4.849971 4.878902 1.774639 38 H 8.686700 4.034335 2.585393 3.458181 3.474124 39 H 10.530983 4.299392 4.528266 4.585515 3.528663 40 H 13.938371 4.494639 6.149187 4.652196 6.463434 41 H 13.012011 5.787590 6.604601 6.125181 5.557265 42 H 11.782189 4.908986 3.592254 2.550533 6.832422 43 H 6.639453 5.148673 4.663677 5.376066 5.918426 44 H 10.974785 6.969641 4.762684 5.188529 7.113234 45 H 4.582564 6.843821 5.922683 7.083057 6.687670 46 H 4.600573 5.566143 4.424527 5.963740 3.823665 47 H 2.673619 8.956555 7.701436 9.117102 8.181582 48 H 2.675608 8.044560 6.640996 8.301199 6.083913 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812334 0.000000 39 H 3.136407 4.685589 2.431611 0.000000 40 H 4.968746 6.161690 6.061817 4.950633 0.000000 41 H 4.505103 6.273834 4.788149 2.502344 4.298725 42 H 6.416389 7.182853 4.510512 5.360229 4.660056 43 H 6.816810 5.595016 6.660500 8.341607 9.345369 44 H 7.260883 8.336729 3.672707 4.689564 7.132955 45 H 7.995300 6.722513 7.465064 9.317521 11.187413 46 H 5.528192 4.943627 4.332839 5.999806 9.475951 47 H 9.728089 8.523271 8.816505 10.754356 13.287972 48 H 7.844779 7.220378 6.403123 8.068159 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240050 0.000000 43 H 10.480481 7.601254 0.000000 44 H 5.831083 4.164493 9.289958 0.000000 45 H 11.663234 9.220804 2.266861 10.095166 0.000000 46 H 8.473811 7.927361 4.788895 7.359097 4.295808 47 H 13.209490 11.097303 4.713982 11.244196 2.455380 48 H 10.516997 10.071936 6.344096 8.886301 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707977921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000492 -0.000001997 -0.000000972 2 9 0.000000238 -0.000001100 -0.000000276 3 9 -0.000000034 0.000000436 -0.000000066 4 8 -0.000000143 0.000000657 0.000000279 5 7 -0.000000023 -0.000000215 0.000001076 6 7 0.000000121 -0.000000538 -0.000000635 7 7 -0.000000373 -0.000000123 0.000001316 8 7 -0.000000515 -0.000000868 0.000002053 9 7 -0.000000202 0.000001246 -0.000000010 10 6 0.000000018 0.000000062 -0.000000077 11 6 0.000000125 -0.000000220 -0.000000784 12 6 -0.000000012 -0.000000557 0.000000508 13 6 0.000000014 0.000000048 0.000000328 14 6 -0.000000009 0.000000546 -0.000001120 15 6 -0.000000074 0.000000227 -0.000000728 16 6 0.000000117 -0.000000458 -0.000000267 17 6 -0.000000146 0.000000797 0.000000046 18 6 0.000000350 -0.000000560 -0.000000575 19 6 -0.000000045 -0.000000338 -0.000000343 20 6 -0.000000149 0.000000880 0.000000087 21 6 0.000000005 -0.000000635 0.000001923 22 6 0.000000076 -0.000000669 -0.000000804 23 6 -0.000000050 0.000000245 0.000000235 24 6 -0.000000022 -0.000000185 -0.000000600 25 6 0.000000429 0.000000113 0.000002675 26 6 0.000000080 -0.000000405 -0.000000694 27 6 -0.000000040 0.000000575 -0.000000160 28 6 0.000000101 -0.000000045 -0.000000725 29 6 -0.000000055 0.000001016 -0.000000101 30 6 -0.000000093 0.000000543 -0.000000134 31 6 -0.000000081 0.000001045 -0.000000172 32 1 0.000000111 -0.000000705 -0.000000915 33 1 0.000000004 -0.000000606 0.000000599 34 1 0.000000072 -0.000001107 0.000000455 35 1 -0.000000012 0.000000905 -0.000001071 36 1 -0.000000010 0.000000633 -0.000001273 37 1 0.000000140 0.000000278 -0.000001800 38 1 -0.000000105 0.000000709 0.000000767 39 1 -0.000000174 0.000001215 0.000000239 40 1 0.000000183 -0.000000787 -0.000000299 41 1 -0.000000197 0.000001418 0.000000232 42 1 -0.000000005 -0.000001432 0.000001626 43 1 0.000000256 -0.000001527 -0.000000900 44 1 -0.000000328 0.000000435 0.000002664 45 1 0.000000211 -0.000001006 -0.000000804 46 1 -0.000000131 0.000000898 -0.000000230 47 1 0.000000079 -0.000000370 -0.000000611 48 1 -0.000000195 0.000001529 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000088 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.46D-11 DEPred=-1.99D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.58189089D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.982241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743406 -1.730744 2.573140 2 9 0 -3.567916 -1.090232 1.752932 3 9 0 -7.014344 -1.105437 -1.411759 4 8 0 -0.869916 0.259119 -1.274023 5 7 0 -2.106313 2.040721 0.703476 6 7 0 1.543504 -1.027872 0.242237 7 7 0 -1.797462 2.734075 -0.414093 8 7 0 -3.462445 3.760854 0.708578 9 7 0 8.630857 0.988199 -1.660700 10 6 0 -1.555183 -0.221014 -0.146502 11 6 0 -0.890258 -1.574975 0.260697 12 6 0 -1.417054 0.802589 1.005376 13 6 0 -3.035682 -0.462142 -0.472676 14 6 0 -0.804277 -2.529803 -0.933107 15 6 0 0.472517 -1.397052 0.874962 16 6 0 -3.968319 -0.881656 0.476790 17 6 0 -3.517372 -0.273635 -1.770357 18 6 0 2.644714 -0.978637 1.067320 19 6 0 -5.305810 -1.104439 0.193777 20 6 0 -4.851173 -0.484638 -2.105997 21 6 0 -3.101100 2.664945 1.355255 22 6 0 2.396623 -1.327546 2.372474 23 6 0 -5.725532 -0.896837 -1.112146 24 6 0 3.938129 -0.566816 0.502325 25 6 0 -2.640845 3.753589 -0.366398 26 6 0 5.121922 -0.609028 1.254139 27 6 0 3.997746 -0.117060 -0.824956 28 6 0 6.328527 -0.209978 0.703438 29 6 0 5.199912 0.283676 -1.386338 30 6 0 6.375435 0.240839 -0.624070 31 6 0 7.618766 0.652829 -1.196240 32 1 0 -1.537149 -2.017059 1.025096 33 1 0 -0.355844 1.022718 1.147676 34 1 0 -1.831624 0.413295 1.935268 35 1 0 -0.144042 -2.117014 -1.697059 36 1 0 -1.793260 -2.690971 -1.369752 37 1 0 -0.407319 -3.496450 -0.612078 38 1 0 -1.048423 1.217793 -1.335571 39 1 0 -2.809544 0.040314 -2.529202 40 1 0 -5.992637 -1.428044 0.966597 41 1 0 -5.212714 -0.335086 -3.117053 42 1 0 -3.517959 2.295160 2.281799 43 1 0 3.079461 -1.364544 3.209125 44 1 0 -2.653860 4.514880 -1.134219 45 1 0 5.107774 -0.963882 2.279542 46 1 0 3.082827 -0.086434 -1.406056 47 1 0 7.238787 -0.247501 1.292386 48 1 0 5.236065 0.631749 -2.413274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622015 4.273454 6.295632 0.000000 5 N 5.083353 3.611164 6.201717 2.934839 0.000000 6 N 2.562673 5.330356 8.716563 3.127296 4.790632 7 N 5.942573 4.738758 6.553857 2.779429 1.350959 8 N 7.164037 4.963350 6.386909 4.786863 2.190429 9 N 9.355744 12.836776 15.786627 9.536549 11.044634 10 C 3.867718 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103481 6.365690 2.391585 3.840325 12 C 3.680115 2.961050 6.388486 2.406321 1.448858 13 C 5.016757 2.372994 4.138292 2.419280 2.917427 14 C 3.915047 4.113985 6.389276 2.810449 5.026270 15 C 1.751724 4.146090 7.833723 3.027073 4.300936 16 C 5.226470 1.353649 3.590956 3.737220 3.472569 17 C 6.256465 3.617036 3.612382 2.745760 3.669765 18 C 2.539318 6.251343 9.972929 4.400744 5.641025 19 C 6.530439 2.334833 2.344533 4.867328 4.515374 20 C 7.399082 4.111548 2.355137 4.134702 4.669565 21 C 5.965363 3.804921 6.098002 4.204674 1.343159 22 C 1.713465 6.001322 10.145740 5.146331 5.865765 23 C 7.491588 3.591850 1.339521 4.993941 5.002447 24 C 3.981113 7.627496 11.131509 5.191808 6.585968 25 C 7.083216 5.367833 6.620454 4.021354 2.089084 26 C 4.708441 8.717432 12.435529 6.561052 7.718275 27 C 4.974109 8.051820 11.071918 4.902786 6.652192 28 C 6.082935 9.990789 13.539133 7.479839 8.729958 29 C 6.292520 9.413684 12.293019 6.070916 7.799708 30 C 6.769716 10.309807 13.480322 7.274468 8.771658 31 C 8.195134 11.699475 14.739940 8.498163 10.005614 32 H 2.771164 2.347928 6.063743 3.303352 4.110105 33 H 3.289658 3.892082 7.444151 2.590749 2.073110 34 H 3.410947 2.304029 6.353717 3.353834 2.059436 35 H 4.378513 4.967860 6.950232 2.520290 5.186505 36 H 4.785719 3.932292 5.456684 3.092695 5.175440 37 H 3.819358 4.623043 7.071719 3.841415 5.939488 38 H 5.213689 4.605831 6.402766 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320670 3.866054 40 H 6.931586 2.571326 2.608551 5.840306 5.215849 41 H 8.354731 5.195418 2.597564 4.754970 5.467233 42 H 5.869583 3.426817 6.118099 4.878674 2.132741 43 H 2.448619 6.810533 11.104261 6.191323 6.690766 44 H 8.018338 6.370904 7.118905 4.616655 3.130239 45 H 4.440945 8.692576 12.672470 7.060902 7.972119 46 H 4.900066 7.430961 10.148461 3.970014 5.991834 47 H 6.784565 10.849291 14.532728 8.520222 9.639173 48 H 7.115454 9.891034 12.413435 6.222519 8.099990 6 7 8 9 10 6 N 0.000000 7 N 5.073959 0.000000 8 N 6.943262 2.255402 0.000000 9 N 7.610276 10.646687 12.631273 0.000000 10 C 3.225522 2.977054 4.497120 10.368722 0.000000 11 C 2.494566 4.454915 5.940355 10.045559 1.562417 12 C 3.563407 2.426982 3.608746 10.397256 1.547147 13 C 4.669057 3.428181 4.405813 11.816219 1.535060 14 C 3.024783 5.381840 7.023771 10.095915 2.552081 15 C 1.297555 4.886786 6.489654 8.870036 2.556955 16 C 5.518748 4.310429 4.675739 12.915280 2.578404 17 C 5.498351 3.720733 4.735529 12.214079 2.547520 18 C 1.376899 5.975930 7.738790 6.866181 4.436946 19 C 6.849913 5.235666 5.228202 14.214391 3.868260 20 C 6.833827 4.748453 5.279641 13.569549 3.843523 21 C 6.037222 2.198828 1.322792 12.228912 3.601929 22 C 2.314201 6.469317 7.936564 7.777843 4.815228 23 C 7.395296 5.394491 5.489143 14.490003 4.333707 24 C 2.452437 6.680771 8.575533 5.396151 5.542294 25 C 6.382913 1.324001 1.353016 11.677922 4.126074 26 C 3.742252 7.863663 9.648049 4.833224 6.833453 27 C 2.826975 6.471647 8.546602 4.835885 5.595188 28 C 4.876280 8.714816 10.565542 3.510769 7.929401 29 C 4.212094 7.477496 9.566393 3.513263 6.886451 30 C 5.070274 8.547312 10.533296 2.592311 7.958397 31 C 6.465507 9.675157 11.665392 1.162981 9.275068 32 H 3.328931 4.971146 6.098461 10.937707 2.144468 33 H 2.938070 2.728760 4.164273 9.415358 2.158745 34 H 4.041633 3.302526 3.920523 11.078132 2.193748 35 H 2.791937 5.283262 7.165768 9.308197 2.826723 36 H 4.061822 5.508577 6.980808 11.058172 2.766534 37 H 3.260283 6.386794 7.984134 10.143979 3.501833 38 H 3.774993 1.925952 4.058720 9.687461 1.934130 39 H 5.269812 3.571322 4.975130 11.512409 2.705360 40 H 7.581442 6.068693 5.778677 15.052824 4.731481 41 H 7.577022 5.328198 5.871595 13.982723 4.713250 42 H 6.389112 3.228094 2.150899 12.839205 4.010020 43 H 3.357817 7.328762 8.678651 7.750393 5.835051 44 H 7.087637 2.103157 2.149015 11.834675 4.960985 45 H 4.105939 8.283287 9.911595 5.634558 7.129694 46 H 2.443909 5.723327 7.881236 5.656883 4.807881 47 H 5.843633 9.667246 11.442207 3.490778 8.910948 48 H 4.841600 7.608350 9.757117 3.495431 7.210167 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530639 0.000000 14 C 1.531097 3.903595 3.076749 0.000000 15 C 1.505368 2.902741 3.872679 2.486452 0.000000 16 C 3.162570 3.102424 1.395453 3.836061 4.488340 17 C 3.566566 3.643389 1.396974 3.626591 4.917214 18 C 3.674546 4.435602 5.908067 4.278243 2.220476 19 C 4.441057 4.406571 2.451568 4.854413 5.825693 20 C 4.741194 4.809445 2.442182 4.683560 6.169302 21 C 4.905386 2.535113 3.622746 6.123513 5.431505 22 C 3.914640 4.577179 6.193039 4.755844 2.439171 23 C 5.071928 5.092635 2.798781 5.188197 6.527988 24 C 4.938430 5.550344 7.042416 5.329559 3.583102 25 C 5.643704 3.476756 4.235514 6.570781 6.145169 26 C 6.169788 6.694233 8.339662 6.602520 4.730933 27 C 5.215050 5.789295 7.050695 5.375171 4.117687 28 C 7.360033 7.817320 9.441146 7.677029 5.977577 29 C 6.577041 7.055055 8.319617 6.646155 5.503325 30 C 7.541239 7.980824 9.438550 7.701963 6.306682 31 C 8.915675 9.301375 10.737037 9.008110 7.717562 32 H 1.094629 2.822273 2.628057 2.152804 2.108484 33 H 2.796487 1.093103 3.465816 4.141396 2.572128 34 H 2.764702 1.090007 2.830961 4.236136 3.116195 35 H 2.164128 4.177056 3.549549 1.090838 2.741129 36 H 2.172377 4.241194 2.704817 1.093033 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718983 38 H 3.220659 2.405892 2.741527 3.777045 3.746617 39 H 3.751847 3.874704 2.129061 3.629616 4.942295 40 H 5.153073 5.090500 3.427544 5.633989 6.465878 41 H 5.624069 5.718021 3.427586 5.387089 7.027504 42 H 5.095842 2.875904 3.927140 6.401559 5.615649 43 H 4.949361 5.456338 7.194787 5.796494 3.499361 44 H 6.491720 4.459671 5.035293 7.286218 6.982979 45 H 6.358110 6.878758 8.610594 6.908371 4.862725 46 H 4.558423 5.182113 6.200686 4.615551 3.706006 47 H 8.301080 8.724027 10.427187 8.651740 6.875909 48 H 7.039288 7.482001 8.566464 6.976535 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755282 4.310218 6.809771 4.518632 4.996288 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264699 9.168529 25 C 4.894757 4.354071 7.237862 5.569225 5.086681 26 C 9.127490 9.159556 2.511587 10.493207 10.524666 27 C 8.107857 7.575969 2.480669 9.411105 8.948718 28 C 10.321219 10.152115 3.780704 11.679795 11.530570 29 C 9.427921 8.743518 3.760705 10.714187 10.106063 30 C 10.462559 9.972276 4.273898 11.786862 11.347208 31 C 11.807379 11.189348 5.703207 13.117347 12.554714 32 H 2.738679 3.843873 4.309070 3.965699 4.809865 33 H 4.138442 4.493407 3.607662 5.471461 5.750347 34 H 2.893012 4.128592 4.767432 4.172083 5.124040 35 H 4.569116 3.844837 4.088381 5.589670 4.998895 36 H 3.378494 2.996091 5.344812 4.159292 3.841978 37 H 4.550111 4.626076 4.298216 5.510566 5.572310 38 H 4.027174 2.917037 4.923155 5.084979 4.237066 39 H 3.350937 1.084173 6.612274 3.867353 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681445 4.797777 7.083166 4.371901 5.362601 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783230 4.907158 7.943576 6.353987 5.546866 45 H 9.253764 9.553600 2.745245 10.621342 10.892349 46 H 7.341399 6.612895 2.665625 8.600292 7.974762 47 H 11.254625 11.183739 4.657330 12.621735 12.560747 48 H 9.765426 8.823589 4.628496 10.997372 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065768 8.848587 0.000000 24 C 7.792465 2.540159 9.803151 0.000000 25 C 2.088318 7.661295 5.630089 7.918552 0.000000 26 C 8.851396 3.032193 11.106277 1.402987 9.050918 27 C 7.930101 3.775239 9.758723 1.402678 7.698253 28 C 9.879672 4.415259 12.209360 2.425239 9.864281 29 C 9.060551 4.958138 10.992457 2.425382 8.634700 30 C 9.979917 5.222074 12.164125 2.803843 9.679830 31 C 11.201529 6.627849 13.434241 4.233172 10.750021 32 H 4.947333 4.214904 4.833762 5.688160 6.037779 33 H 3.205688 3.820987 6.133926 4.623991 3.869278 34 H 2.649134 4.593446 5.115242 6.025279 4.136432 35 H 6.397496 4.862031 5.743168 4.889226 6.516799 36 H 6.149955 5.780856 4.329901 6.392615 6.577041 37 H 7.006400 4.633981 5.940661 5.357944 7.590261 38 H 3.680799 5.665395 5.137794 5.606103 3.147279 39 H 4.697095 7.280223 3.374802 7.422254 4.300534 40 H 5.026390 8.506837 2.162106 9.978847 6.313534 41 H 5.784518 9.435142 2.144341 9.843349 5.558586 42 H 1.081201 6.936461 5.155685 8.182339 3.147903 43 H 7.607428 1.080565 9.819371 2.949652 8.467677 44 H 3.133650 8.481640 6.222727 8.482702 1.081334 45 H 9.022656 2.737011 11.352030 2.164310 9.449690 46 H 7.309985 4.035904 8.850442 2.145746 6.970443 47 H 10.742419 5.077366 13.201401 3.408886 10.787373 48 H 9.372514 5.899546 11.143882 3.409092 8.716724 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137406 8.076996 7.516408 8.392070 33 H 5.716628 4.913666 6.811586 6.150921 7.004322 34 H 7.061223 6.471605 8.276106 7.777683 8.598591 35 H 6.222056 4.681324 7.161936 5.866661 7.015295 36 H 7.683686 6.360627 8.741674 7.599556 8.710863 37 H 6.510951 5.556095 7.609408 6.806605 7.744238 38 H 6.936644 5.244653 7.785595 6.317978 7.521592 39 H 8.811553 7.019147 9.696234 8.094241 9.382621 40 H 11.148403 10.234066 12.384023 11.564577 12.581121 41 H 11.224397 9.493884 12.157798 10.573600 11.867260 42 H 9.172672 8.482721 10.282034 9.669672 10.513969 43 H 2.926502 4.321258 4.262384 5.322708 5.304157 44 H 9.613609 8.111374 10.314289 8.924595 10.002792 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320166 3.263549 0.000000 34 H 9.958593 2.611848 1.780344 0.000000 35 H 8.257363 3.059553 4.242087 4.737531 0.000000 36 H 9.989862 2.501009 4.711167 4.534434 1.776647 37 H 9.054049 2.479002 4.849975 4.878906 1.774639 38 H 8.686700 4.034336 2.585390 3.458180 3.474122 39 H 10.530983 4.299396 4.528267 4.585514 3.528658 40 H 13.938371 4.494634 6.149184 4.652192 6.463421 41 H 13.012009 5.787591 6.604600 6.125177 5.557255 42 H 11.782217 4.908985 3.592257 2.550534 6.832415 43 H 6.639452 5.148675 4.663680 5.376075 5.918431 44 H 10.974795 6.969642 4.762680 5.188528 7.113227 45 H 4.582565 6.843817 5.922738 7.083106 6.687650 46 H 4.600573 5.566147 4.424502 5.963723 3.823692 47 H 2.673619 8.956553 7.701481 9.117143 8.181567 48 H 2.675608 8.044563 6.640983 8.301190 6.083931 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812333 0.000000 39 H 3.136411 4.685590 2.431617 0.000000 40 H 4.968731 6.161680 6.061822 4.950633 0.000000 41 H 4.505100 6.273831 4.788156 2.502343 4.298725 42 H 6.416378 7.182851 4.510509 5.360215 4.660047 43 H 6.816812 5.595020 6.660492 8.341607 9.345370 44 H 7.260882 8.336726 3.672704 4.689559 7.132966 45 H 7.995278 6.722471 7.465087 9.317530 11.187422 46 H 5.528214 4.943655 4.332805 5.999796 9.475940 47 H 9.728073 8.523238 8.816524 10.754363 13.287980 48 H 7.844795 7.220396 6.403099 8.068151 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240032 0.000000 43 H 10.480481 7.601271 0.000000 44 H 5.831084 4.164493 9.289954 0.000000 45 H 11.663238 9.220880 2.266872 10.095226 0.000000 46 H 8.473803 7.927334 4.788890 7.359047 4.295808 47 H 13.209493 11.097371 4.713986 11.244250 2.455381 48 H 10.516989 10.071920 6.344091 8.886259 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703401705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3459 3163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3518 3303. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000057 -0.000000380 -0.000000815 2 9 0.000000094 -0.000001123 -0.000000283 3 9 -0.000000055 0.000000398 -0.000000014 4 8 -0.000000090 0.000000608 0.000000208 5 7 -0.000000133 -0.000000862 0.000001504 6 7 0.000000008 0.000000587 -0.000000572 7 7 0.000000215 0.000000554 0.000002139 8 7 0.000000472 -0.000000051 0.000002695 9 7 -0.000000122 0.000001320 -0.000000063 10 6 0.000000009 -0.000000068 0.000000190 11 6 0.000000056 -0.000000152 -0.000000662 12 6 0.000000086 -0.000000690 0.000000659 13 6 -0.000000042 0.000000156 -0.000000321 14 6 0.000000117 0.000000331 -0.000001405 15 6 0.000000375 -0.000001413 -0.000000762 16 6 0.000000003 -0.000000437 0.000000012 17 6 -0.000000092 0.000000744 0.000000262 18 6 -0.000000184 -0.000000252 -0.000000727 19 6 0.000000182 -0.000000382 0.000000027 20 6 -0.000000114 0.000000895 0.000000197 21 6 -0.000000107 -0.000001187 0.000001385 22 6 0.000000429 -0.000001900 -0.000000907 23 6 -0.000000032 0.000000401 -0.000000324 24 6 0.000000154 0.000000032 -0.000000440 25 6 -0.000001141 -0.000000147 0.000001576 26 6 0.000000148 -0.000000488 -0.000000590 27 6 -0.000000065 0.000000679 -0.000000434 28 6 -0.000000000 -0.000000132 -0.000000280 29 6 -0.000000159 0.000000924 -0.000000237 30 6 -0.000000022 0.000000716 -0.000000437 31 6 -0.000000180 0.000000914 -0.000000092 32 1 0.000000217 -0.000000534 -0.000000907 33 1 0.000000068 -0.000000681 0.000000655 34 1 0.000000168 -0.000001161 0.000000330 35 1 -0.000000038 0.000000874 -0.000001072 36 1 0.000000062 0.000000637 -0.000001255 37 1 0.000000094 0.000000316 -0.000001773 38 1 -0.000000200 0.000000581 0.000000774 39 1 -0.000000189 0.000001211 0.000000305 40 1 0.000000074 -0.000000823 -0.000000282 41 1 -0.000000218 0.000001405 0.000000253 42 1 0.000000112 -0.000001355 0.000001396 43 1 0.000000322 -0.000001657 -0.000000905 44 1 -0.000000247 0.000000527 0.000002629 45 1 0.000000189 -0.000000974 -0.000000849 46 1 -0.000000072 0.000000872 -0.000000199 47 1 0.000000117 -0.000000351 -0.000000581 48 1 -0.000000210 0.000001518 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002695 RMS 0.000000753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000120 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= 8.19D-12 DEPred=-2.98D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.35000984D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Quartic linear search produced a step of -0.55126. Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 0.00000 2.19772 R16 2.95254 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0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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0.00000 -0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 -0.00000 0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 -0.00000 0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 0.00000 -0.00000 0.00483 D104 -3.12863 0.00000 -0.00000 0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 -0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 0.00000 -0.00659 D113 0.00071 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D115 3.14027 -0.00000 -0.00000 0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.670748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730740 2.573139 2 9 0 -3.567917 -1.090231 1.752932 3 9 0 -7.014347 -1.105430 -1.411757 4 8 0 -0.869917 0.259115 -1.274026 5 7 0 -2.106307 2.040718 0.703477 6 7 0 1.543501 -1.027870 0.242236 7 7 0 -1.797458 2.734073 -0.414092 8 7 0 -3.462433 3.760857 0.708587 9 7 0 8.630855 0.988203 -1.660698 10 6 0 -1.555183 -0.221018 -0.146504 11 6 0 -0.890259 -1.574979 0.260694 12 6 0 -1.417051 0.802584 1.005374 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804278 -2.529808 -0.933110 15 6 0 0.472516 -1.397056 0.874960 16 6 0 -3.968321 -0.881654 0.476790 17 6 0 -3.517373 -0.273635 -1.770357 18 6 0 2.644712 -0.978637 1.067318 19 6 0 -5.305812 -1.104435 0.193777 20 6 0 -4.851174 -0.484636 -2.105997 21 6 0 -3.101090 2.664945 1.355261 22 6 0 2.396621 -1.327551 2.372471 23 6 0 -5.725534 -0.896832 -1.112146 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640841 3.753588 -0.366395 26 6 0 5.121917 -0.609014 1.254144 27 6 0 3.997746 -0.117067 -0.824959 28 6 0 6.328522 -0.209964 0.703443 29 6 0 5.199912 0.283669 -1.386341 30 6 0 6.375433 0.240843 -0.624069 31 6 0 7.618764 0.652833 -1.196238 32 1 0 -1.537150 -2.017062 1.025093 33 1 0 -0.355839 1.022711 1.147673 34 1 0 -1.831619 0.413290 1.935266 35 1 0 -0.144042 -2.117019 -1.697062 36 1 0 -1.793260 -2.690975 -1.369756 37 1 0 -0.407321 -3.496455 -0.612080 38 1 0 -1.048425 1.217789 -1.335575 39 1 0 -2.809545 0.040312 -2.529203 40 1 0 -5.992640 -1.428038 0.966598 41 1 0 -5.212716 -0.335083 -3.117053 42 1 0 -3.517945 2.295160 2.281806 43 1 0 3.079460 -1.364553 3.209122 44 1 0 -2.653857 4.514880 -1.134215 45 1 0 5.107768 -0.963860 2.279550 46 1 0 3.082828 -0.086450 -1.406062 47 1 0 7.238781 -0.247478 1.292394 48 1 0 5.236067 0.631734 -2.413279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790624 7 N 5.942565 4.738757 6.553857 2.779430 1.350959 8 N 7.164024 4.963350 6.386917 4.786866 2.190430 9 N 9.355744 12.836776 15.786628 9.536549 11.044626 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965349 3.804920 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191807 6.585959 25 C 7.083206 5.367830 6.620452 4.021356 2.089085 26 C 4.708440 8.717430 12.435528 6.561049 7.718260 27 C 4.974110 8.051822 11.071919 4.902787 6.652189 28 C 6.082935 9.990787 13.539132 7.479836 8.729944 29 C 6.292520 9.413685 12.293020 6.070918 7.799705 30 C 6.769716 10.309806 13.480322 7.274467 8.771650 31 C 8.195134 11.699475 14.739941 8.498162 10.005606 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289647 3.892083 7.444151 2.590749 2.073110 34 H 3.410935 2.304030 6.353719 3.353833 2.059436 35 H 4.378514 4.967864 6.950238 2.520292 5.186506 36 H 4.785721 3.932298 5.456689 3.092694 5.175442 37 H 3.819362 4.623047 7.071723 3.841416 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869568 3.426818 6.118108 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690763 44 H 8.018330 6.370902 7.118904 4.616657 3.130240 45 H 4.440945 8.692572 12.672468 7.060898 7.972099 46 H 4.900066 7.430965 10.148463 3.970018 5.991838 47 H 6.784565 10.849288 14.532727 8.520219 9.639156 48 H 7.115454 9.891037 12.413437 6.222522 8.099991 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646681 12.631260 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428181 4.405818 11.816218 1.535060 14 C 3.024785 5.381842 7.023775 10.095916 2.552082 15 C 1.297555 4.886784 6.489651 8.870036 2.556954 16 C 5.518748 4.310428 4.675742 12.915280 2.578405 17 C 5.498350 3.720735 4.735537 12.214079 2.547520 18 C 1.376899 5.975923 7.738779 6.866181 4.436943 19 C 6.849913 5.235665 5.228206 14.214391 3.868260 20 C 6.833826 4.748453 5.279649 13.569549 3.843523 21 C 6.037212 2.198828 1.322792 12.228901 3.601931 22 C 2.314201 6.469314 7.936556 7.777843 4.815227 23 C 7.395296 5.394491 5.489150 14.490003 4.333707 24 C 2.452437 6.680763 8.575520 5.396151 5.542292 25 C 6.382906 1.324001 1.353016 11.677915 4.126074 26 C 3.742253 7.863650 9.648029 4.833224 6.833449 27 C 2.826974 6.471646 8.546598 4.835885 5.595188 28 C 4.876280 8.714803 10.565522 3.510769 7.929397 29 C 4.212094 7.477495 9.566388 3.513263 6.886451 30 C 5.070274 8.547305 10.533284 2.592311 7.958395 31 C 6.465507 9.675151 11.665380 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938059 2.728761 4.164272 9.415350 2.158745 34 H 4.041625 3.302527 3.920523 11.078125 2.193748 35 H 2.791939 5.283265 7.165773 9.308198 2.826725 36 H 4.061824 5.508579 6.980815 11.058172 2.766535 37 H 3.260287 6.386795 7.984137 10.143983 3.501833 38 H 3.774990 1.925953 4.058722 9.687460 1.934130 39 H 5.269810 3.571325 4.975139 11.512409 2.705360 40 H 7.581442 6.068692 5.778680 15.052825 4.731482 41 H 7.577021 5.328199 5.871605 13.982723 4.713250 42 H 6.389102 3.228093 2.150899 12.839191 4.010022 43 H 3.357817 7.328761 8.678644 7.750393 5.835050 44 H 7.087630 2.103157 2.149015 11.834668 4.960986 45 H 4.105940 8.283270 9.911569 5.634558 7.129689 46 H 2.443908 5.723334 7.881241 5.656883 4.807883 47 H 5.843633 9.667231 11.442183 3.490778 8.910944 48 H 4.841599 7.608354 9.757118 3.495431 7.210168 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278244 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550336 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145167 26 C 6.169788 6.694221 8.339659 6.602523 4.730933 27 C 5.215049 5.789292 7.050695 5.375170 4.117687 28 C 7.360033 7.817309 9.441144 7.677032 5.977577 29 C 6.577041 7.055053 8.319618 6.646154 5.503326 30 C 7.541239 7.980817 9.438549 7.701964 6.306682 31 C 8.915675 9.301369 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982977 45 H 6.358110 6.878743 8.610590 6.908376 4.862725 46 H 4.558422 5.182115 6.200688 4.615547 3.706006 47 H 8.301081 8.724014 10.427183 8.651745 6.875909 48 H 7.039288 7.482002 8.566466 6.976532 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809760 4.518635 4.996295 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894755 4.354072 7.237855 5.569223 5.086681 26 C 9.127488 9.159553 2.511587 10.493205 10.524665 27 C 8.107858 7.575969 2.480669 9.411106 8.948719 28 C 10.321217 10.152113 3.780704 11.679793 11.530569 29 C 9.427922 8.743518 3.760706 10.714189 10.106064 30 C 10.462558 9.972275 4.273898 11.786862 11.347208 31 C 11.807379 11.189347 5.703207 13.117347 12.554714 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172084 5.124041 35 H 4.569121 3.844841 4.088381 5.589676 4.998900 36 H 3.378500 2.996094 5.344813 4.159299 3.841981 37 H 4.550115 4.626078 4.298219 5.510570 5.572313 38 H 4.027173 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797784 7.083154 4.371907 5.362609 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783228 4.907159 7.943570 6.353985 5.546866 45 H 9.253760 9.553597 2.745245 10.621339 10.892346 46 H 7.341402 6.612897 2.665625 8.600294 7.974764 47 H 11.254621 11.183737 4.657330 12.621732 12.560745 48 H 9.765428 8.823591 4.628496 10.997374 10.153479 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792453 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630087 7.918544 0.000000 26 C 8.851377 3.032192 11.106276 1.402987 9.050903 27 C 7.930096 3.775240 9.758724 1.402679 7.698252 28 C 9.879654 4.415258 12.209358 2.425239 9.864267 29 C 9.060546 4.958139 10.992458 2.425382 8.634699 30 C 9.979905 5.222074 12.164125 2.803843 9.679822 31 C 11.201518 6.627849 13.434241 4.233172 10.750014 32 H 4.947333 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623981 3.869279 34 H 2.649134 4.593440 5.115244 6.025271 4.136432 35 H 6.397499 4.862029 5.743174 4.889226 6.516802 36 H 6.149960 5.780856 4.329907 6.392616 6.577044 37 H 7.006402 4.633981 5.940665 5.357948 7.590263 38 H 3.680800 5.665395 5.137791 5.606101 3.147280 39 H 4.697101 7.280221 3.374801 7.422252 4.300537 40 H 5.026393 8.506838 2.162106 9.978847 6.313531 41 H 5.784525 9.435141 2.144341 9.843349 5.558587 42 H 1.081201 6.936451 5.155693 8.182326 3.147903 43 H 7.607421 1.080565 9.819371 2.949652 8.467675 44 H 3.133651 8.481638 6.222726 8.482694 1.081334 45 H 9.022631 2.737010 11.352027 2.164310 9.449670 46 H 7.309988 4.035905 8.850444 2.145746 6.970451 47 H 10.742397 5.077365 13.201399 3.408886 10.787355 48 H 9.372514 5.899547 11.143884 3.409092 8.716730 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137406 8.076996 7.516408 8.392070 33 H 5.716614 4.913662 6.811572 6.150917 7.004314 34 H 7.061211 6.471601 8.276095 7.777680 8.598583 35 H 6.222059 4.681322 7.161939 5.866659 7.015296 36 H 7.683689 6.360626 8.741677 7.599555 8.710864 37 H 6.510958 5.556095 7.609415 6.806605 7.744242 38 H 6.936640 5.244656 7.785591 6.317980 7.521590 39 H 8.811551 7.019147 9.696232 8.094242 9.382620 40 H 11.148402 10.234068 12.384022 11.564579 12.581121 41 H 11.224395 9.493885 12.157797 10.573601 11.867260 42 H 9.172652 8.482715 10.282014 9.669666 10.513955 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613595 8.111375 10.314275 8.924595 10.002785 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263547 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686699 4.034336 2.585392 3.458180 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528660 40 H 13.938371 4.494637 6.149185 4.652193 6.463427 41 H 13.012009 5.787591 6.604601 6.125179 5.557260 42 H 11.782203 4.908986 3.592256 2.550534 6.832418 43 H 6.639452 5.148674 4.663677 5.376070 5.918429 44 H 10.974788 6.969642 4.762682 5.188529 7.113231 45 H 4.582565 6.843817 5.922720 7.083090 6.687654 46 H 4.600573 5.566146 4.424504 5.963724 3.823687 47 H 2.673619 8.956553 7.701466 9.117129 8.181570 48 H 2.675608 8.044563 6.640983 8.301190 6.083928 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660053 43 H 6.816811 5.595018 6.660495 8.341606 9.345370 44 H 7.260884 8.336728 3.672705 4.689562 7.132963 45 H 7.995283 6.722482 7.465080 9.317527 11.187420 46 H 5.528210 4.943650 4.332812 5.999798 9.475943 47 H 9.728077 8.523247 8.816519 10.754360 13.287978 48 H 7.844792 7.220393 6.403104 8.068152 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601261 0.000000 44 H 5.831085 4.164493 9.289953 0.000000 45 H 11.663236 9.220854 2.266868 10.095206 0.000000 46 H 8.473805 7.927336 4.788891 7.359055 4.295808 47 H 13.209492 11.097346 4.713984 11.244232 2.455381 48 H 10.516991 10.071918 6.344092 8.886266 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706156781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3061 1660. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000276 -0.000001443 -0.000000995 2 9 0.000000162 -0.000001107 -0.000000315 3 9 -0.000000059 0.000000412 -0.000000040 4 8 -0.000000095 0.000000640 0.000000245 5 7 -0.000000001 -0.000000487 0.000001329 6 7 0.000000061 -0.000000079 -0.000000625 7 7 -0.000000225 0.000000061 0.000001567 8 7 -0.000000198 -0.000000590 0.000002188 9 7 -0.000000127 0.000001298 -0.000000052 10 6 -0.000000010 0.000000002 0.000000053 11 6 0.000000081 -0.000000165 -0.000000699 12 6 0.000000042 -0.000000607 0.000000590 13 6 -0.000000022 0.000000115 -0.000000038 14 6 0.000000056 0.000000440 -0.000001250 15 6 0.000000113 -0.000000403 -0.000000666 16 6 0.000000070 -0.000000462 -0.000000074 17 6 -0.000000111 0.000000770 0.000000163 18 6 0.000000095 -0.000000521 -0.000000680 19 6 0.000000099 -0.000000363 -0.000000122 20 6 -0.000000140 0.000000887 0.000000140 21 6 -0.000000000 -0.000000886 0.000001707 22 6 0.000000228 -0.000001081 -0.000000789 23 6 -0.000000037 0.000000333 -0.000000090 24 6 0.000000064 -0.000000095 -0.000000537 25 6 -0.000000150 0.000000189 0.000002355 26 6 0.000000163 -0.000000423 -0.000000614 27 6 -0.000000041 0.000000624 -0.000000353 28 6 0.000000069 -0.000000069 -0.000000562 29 6 -0.000000047 0.000000972 -0.000000128 30 6 0.000000001 0.000000646 -0.000000319 31 6 -0.000000302 0.000000916 -0.000000054 32 1 0.000000172 -0.000000627 -0.000000936 33 1 0.000000010 -0.000000633 0.000000617 34 1 0.000000117 -0.000001120 0.000000391 35 1 -0.000000021 0.000000895 -0.000001073 36 1 0.000000027 0.000000647 -0.000001255 37 1 0.000000110 0.000000304 -0.000001784 38 1 -0.000000161 0.000000640 0.000000782 39 1 -0.000000185 0.000001207 0.000000277 40 1 0.000000119 -0.000000810 -0.000000286 41 1 -0.000000209 0.000001412 0.000000242 42 1 0.000000048 -0.000001388 0.000001529 43 1 0.000000288 -0.000001568 -0.000000893 44 1 -0.000000290 0.000000459 0.000002647 45 1 0.000000197 -0.000000973 -0.000000826 46 1 -0.000000096 0.000000878 -0.000000209 47 1 0.000000080 -0.000000357 -0.000000592 48 1 -0.000000218 0.000001508 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000022 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= -6.09D-11 DEPred=-3.67D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.99234750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 -0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.015057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730739 2.573137 2 9 0 -3.567918 -1.090237 1.752928 3 9 0 -7.014343 -1.105431 -1.411766 4 8 0 -0.869916 0.259126 -1.274020 5 7 0 -2.106314 2.040718 0.703488 6 7 0 1.543504 -1.027867 0.242234 7 7 0 -1.797466 2.734078 -0.414078 8 7 0 -3.462450 3.760849 0.708599 9 7 0 8.630862 0.988183 -1.660706 10 6 0 -1.555183 -0.221013 -0.146501 11 6 0 -0.890257 -1.574975 0.260692 12 6 0 -1.417054 0.802585 1.005381 13 6 0 -3.035682 -0.462140 -0.472677 14 6 0 -0.804275 -2.529799 -0.933115 15 6 0 0.472517 -1.397053 0.874958 16 6 0 -3.968320 -0.881656 0.476787 17 6 0 -3.517371 -0.273628 -1.770358 18 6 0 2.644714 -0.978635 1.067317 19 6 0 -5.305811 -1.104438 0.193771 20 6 0 -4.851171 -0.484630 -2.106001 21 6 0 -3.101103 2.664937 1.355270 22 6 0 2.396623 -1.327548 2.372470 23 6 0 -5.725531 -0.896831 -1.112152 24 6 0 3.938129 -0.566814 0.502323 25 6 0 -2.640853 3.753589 -0.366380 26 6 0 5.121915 -0.608987 1.254151 27 6 0 3.997755 -0.117100 -0.824971 28 6 0 6.328521 -0.209942 0.703449 29 6 0 5.199921 0.283631 -1.386355 30 6 0 6.375437 0.240833 -0.624074 31 6 0 7.618769 0.652817 -1.196245 32 1 0 -1.537148 -2.017061 1.025090 33 1 0 -0.355844 1.022714 1.147682 34 1 0 -1.831623 0.413287 1.935272 35 1 0 -0.144039 -2.117008 -1.697065 36 1 0 -1.793258 -2.690965 -1.369761 37 1 0 -0.407318 -3.496447 -0.612088 38 1 0 -1.048426 1.217799 -1.335566 39 1 0 -2.809542 0.040323 -2.529201 40 1 0 -5.992640 -1.428045 0.966589 41 1 0 -5.212712 -0.335074 -3.117057 42 1 0 -3.517960 2.295147 2.281812 43 1 0 3.079461 -1.364553 3.209120 44 1 0 -2.653870 4.514884 -1.134197 45 1 0 5.107762 -0.963805 2.279567 46 1 0 3.082841 -0.086502 -1.406081 47 1 0 7.238776 -0.247435 1.292407 48 1 0 5.236081 0.631671 -2.413301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083342 3.611161 6.201717 2.934840 0.000000 6 N 2.562673 5.330359 8.716563 3.127295 4.790630 7 N 5.942564 4.738755 6.553855 2.779431 1.350959 8 N 7.164025 4.963344 6.386907 4.786865 2.190430 9 N 9.355744 12.836782 15.786628 9.536552 11.044645 10 C 3.867713 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917427 14 C 3.915050 4.113988 6.389278 2.810450 5.026271 15 C 1.751724 4.146093 7.833724 3.027071 4.300934 16 C 5.226468 1.353649 3.590956 3.737221 3.472567 17 C 6.256462 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251345 9.972929 4.400742 5.641022 19 C 6.530439 2.334832 2.344533 4.867328 4.515373 20 C 7.399080 4.111548 2.355137 4.134701 4.669565 21 C 5.965350 3.804915 6.098000 4.204675 1.343158 22 C 1.713465 6.001325 10.145741 5.146329 5.865761 23 C 7.491587 3.591850 1.339521 4.993941 5.002447 24 C 3.981113 7.627499 11.131509 5.191808 6.585969 25 C 7.083206 5.367827 6.620447 4.021356 2.089085 26 C 4.708440 8.717430 12.435527 6.561045 7.718255 27 C 4.974110 8.051831 11.071921 4.902796 6.652219 28 C 6.082935 9.990788 13.539131 7.479833 8.729944 29 C 6.292520 9.413694 12.293022 6.070926 7.799736 30 C 6.769716 10.309811 13.480323 7.274470 8.771666 31 C 8.195134 11.699480 14.739941 8.498165 10.005623 32 H 2.771164 2.347931 6.063745 3.303352 4.110103 33 H 3.289646 3.892083 7.444151 2.590748 2.073110 34 H 3.410935 2.304030 6.353720 3.353833 2.059436 35 H 4.378514 4.967863 6.950234 2.520292 5.186507 36 H 4.785722 3.932295 5.456685 3.092695 5.175441 37 H 3.819364 4.623045 7.071720 3.841416 5.939488 38 H 5.213683 4.605830 6.402762 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320669 3.866055 40 H 6.931587 2.571326 2.608550 5.840306 5.215847 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869570 3.426811 6.118100 4.878674 2.132741 43 H 2.448618 6.810536 11.104262 6.191321 6.690765 44 H 8.018329 6.370899 7.118898 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060890 7.972081 46 H 4.900067 7.430977 10.148466 3.970036 5.991884 47 H 6.784564 10.849287 14.532725 8.520213 9.639148 48 H 7.115455 9.891048 12.413439 6.222535 8.100034 6 7 8 9 10 6 N 0.000000 7 N 5.073958 0.000000 8 N 6.943261 2.255401 0.000000 9 N 7.610275 10.646701 12.631289 0.000000 10 C 3.225521 2.977055 4.497120 10.368726 0.000000 11 C 2.494566 4.454916 5.940355 10.045559 1.562417 12 C 3.563405 2.426982 3.608746 10.397263 1.547147 13 C 4.669056 3.428180 4.405812 11.816221 1.535060 14 C 3.024783 5.381842 7.023772 10.095910 2.552081 15 C 1.297555 4.886786 6.489653 8.870035 2.556955 16 C 5.518749 4.310427 4.675734 12.915284 2.578404 17 C 5.498350 3.720734 4.735530 12.214079 2.547520 18 C 1.376899 5.975929 7.738788 6.866181 4.436945 19 C 6.849914 5.235663 5.228197 14.214393 3.868260 20 C 6.833826 4.748452 5.279641 13.569549 3.843523 21 C 6.037220 2.198828 1.322792 12.228925 3.601929 22 C 2.314201 6.469315 7.936560 7.777844 4.815226 23 C 7.395296 5.394489 5.489140 14.490004 4.333707 24 C 2.452437 6.680773 8.575534 5.396151 5.542295 25 C 6.382913 1.324002 1.353016 11.677941 4.126074 26 C 3.742254 7.863644 9.648027 4.833224 6.833446 27 C 2.826973 6.471679 8.546636 4.835884 5.595198 28 C 4.876281 8.714803 10.565525 3.510769 7.929397 29 C 4.212093 7.477529 9.566428 3.513262 6.886461 30 C 5.070274 8.547322 10.533307 2.592311 7.958399 31 C 6.465507 9.675170 11.665406 1.162981 9.275071 32 H 3.328931 4.971146 6.098459 10.937706 2.144467 33 H 2.938067 2.728760 4.164274 9.415365 2.158745 34 H 4.041630 3.302527 3.920523 11.078138 2.193748 35 H 2.791937 5.283266 7.165771 9.308191 2.826725 36 H 4.061822 5.508579 6.980809 11.058166 2.766534 37 H 3.260284 6.386796 7.984134 10.143973 3.501833 38 H 3.774993 1.925954 4.058721 9.687469 1.934129 39 H 5.269809 3.571324 4.975133 11.512408 2.705360 40 H 7.581444 6.068690 5.778672 15.052828 4.731482 41 H 7.577021 5.328198 5.871596 13.982721 4.713250 42 H 6.389109 3.228093 2.150899 12.839216 4.010020 43 H 3.357817 7.328762 8.678649 7.750395 5.835050 44 H 7.087637 2.103157 2.149015 11.834695 4.960985 45 H 4.105942 8.283250 9.911550 5.634558 7.129683 46 H 2.443905 5.723385 7.881295 5.656882 4.807900 47 H 5.843634 9.667221 11.442176 3.490778 8.910940 48 H 4.841597 7.608402 9.757174 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836063 4.488342 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435599 5.908066 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854415 5.825694 20 C 4.741195 4.809446 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622744 6.123513 5.431503 22 C 3.914640 4.577175 6.193039 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188198 6.527989 24 C 4.938430 5.550344 7.042416 5.329559 3.583102 25 C 5.643704 3.476756 4.235511 6.570782 6.145169 26 C 6.169790 6.694217 8.339658 6.602529 4.730934 27 C 5.215048 5.789315 7.050702 5.375157 4.117686 28 C 7.360034 7.817309 9.441143 7.677035 5.977577 29 C 6.577040 7.055075 8.319624 6.646141 5.503325 30 C 7.541239 7.980828 9.438552 7.701960 6.306682 31 C 8.915674 9.301381 10.737039 9.008105 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572126 34 H 2.764701 1.090007 2.830962 4.236135 3.116192 35 H 2.164129 4.177057 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704818 1.093033 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090501 3.427544 5.633992 6.465880 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095841 2.875903 3.927140 6.401558 5.615646 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035290 7.286219 6.982979 45 H 6.358114 6.878729 8.610586 6.908389 4.862727 46 H 4.558419 5.182151 6.200699 4.615525 3.706005 47 H 8.301082 8.724008 10.427181 8.651752 6.875910 48 H 7.039285 7.482032 8.566475 6.976514 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755278 4.310219 6.809768 4.518628 4.996289 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799712 1.470285 9.264700 9.168528 25 C 4.894751 4.354068 7.237862 5.569218 5.086677 26 C 9.127487 9.159551 2.511588 10.493205 10.524663 27 C 8.107865 7.575973 2.480669 9.411111 8.948721 28 C 10.321217 10.152111 3.780704 11.679793 11.530567 29 C 9.427929 8.743522 3.760706 10.714193 10.106066 30 C 10.462562 9.972276 4.273898 11.786865 11.347208 31 C 11.807383 11.189348 5.703207 13.117349 12.554714 32 H 2.738682 3.843874 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607659 5.471462 5.750348 34 H 2.893014 4.128594 4.767429 4.172085 5.124042 35 H 4.569119 3.844839 4.088380 5.589673 4.998897 36 H 3.378497 2.996091 5.344812 4.159295 3.841978 37 H 4.550112 4.626076 4.298218 5.510567 5.572311 38 H 4.027172 2.917033 4.923155 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681442 4.797779 7.083162 4.371899 5.362603 43 H 7.574303 8.336877 2.219292 8.914751 9.587476 44 H 5.783225 4.907156 7.943576 6.353980 5.546861 45 H 9.253757 9.553593 2.745246 10.621337 10.892343 46 H 7.341412 6.612904 2.665625 8.600302 7.974768 47 H 11.254620 11.183733 4.657330 12.621731 12.560742 48 H 9.765437 8.823596 4.628496 10.997380 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065766 8.848587 0.000000 24 C 7.792466 2.540160 9.803152 0.000000 25 C 2.088318 7.661293 5.630082 7.918556 0.000000 26 C 8.851374 3.032192 11.106275 1.402987 9.050898 27 C 7.930130 3.775241 9.758727 1.402679 7.698289 28 C 9.879657 4.415258 12.209358 2.425239 9.864268 29 C 9.060581 4.958140 10.992461 2.425382 8.634738 30 C 9.979925 5.222075 12.164125 2.803843 9.679843 31 C 11.201541 6.627850 13.434241 4.233172 10.750037 32 H 4.947331 4.214904 4.833764 5.688160 6.037777 33 H 3.205688 3.820983 6.133926 4.623991 3.869280 34 H 2.649134 4.593442 5.115245 6.025278 4.136432 35 H 6.397497 4.862029 5.743170 4.889224 6.516802 36 H 6.149955 5.780856 4.329903 6.392614 6.577041 37 H 7.006399 4.633982 5.940662 5.357945 7.590262 38 H 3.680799 5.665394 5.137790 5.606105 3.147280 39 H 4.697097 7.280220 3.374801 7.422251 4.300534 40 H 5.026386 8.506840 2.162106 9.978849 6.313526 41 H 5.784519 9.435141 2.144341 9.843348 5.558583 42 H 1.081201 6.936456 5.155685 8.182339 3.147903 43 H 7.607426 1.080565 9.819372 2.949653 8.467678 44 H 3.133651 8.481639 6.222720 8.482706 1.081334 45 H 9.022613 2.737008 11.352025 2.164310 9.449649 46 H 7.310037 4.035907 8.850449 2.145746 6.970506 47 H 10.742390 5.077364 13.201397 3.408886 10.787345 48 H 9.372563 5.899549 11.143888 3.409092 8.716785 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076997 7.516406 8.392070 33 H 5.716610 4.913691 6.811573 6.150944 7.004327 34 H 7.061208 6.471622 8.276095 7.777700 8.598594 35 H 6.222064 4.681308 7.161942 5.866645 7.015290 36 H 7.683695 6.360614 8.741680 7.599543 8.710859 37 H 6.510967 5.556075 7.609420 6.806586 7.744234 38 H 6.936634 5.244674 7.785588 6.317998 7.521598 39 H 8.811547 7.019150 9.696229 8.094245 9.382620 40 H 11.148402 10.234073 12.384023 11.564584 12.581124 41 H 11.224393 9.493886 12.157795 10.573602 11.867259 42 H 9.172650 8.482747 10.282018 9.669700 10.513976 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613589 8.111412 10.314275 8.924636 10.002806 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320172 3.263547 0.000000 34 H 9.958598 2.611845 1.780343 0.000000 35 H 8.257357 3.059554 4.242087 4.737531 0.000000 36 H 9.989857 2.501010 4.711167 4.534434 1.776647 37 H 9.054043 2.479002 4.849975 4.878904 1.774639 38 H 8.686708 4.034336 2.585391 3.458181 3.474124 39 H 10.530982 4.299395 4.528266 4.585515 3.528658 40 H 13.938375 4.494638 6.149186 4.652194 6.463424 41 H 13.012008 5.787592 6.604600 6.125180 5.557257 42 H 11.782226 4.908982 3.592258 2.550534 6.832416 43 H 6.639453 5.148674 4.663678 5.376072 5.918429 44 H 10.974813 6.969641 4.762682 5.188528 7.113231 45 H 4.582564 6.843821 5.922703 7.083077 6.687667 46 H 4.600573 5.566143 4.424547 5.963755 3.823660 47 H 2.673619 8.956555 7.701459 9.117124 8.181577 48 H 2.675608 8.044560 6.641019 8.301217 6.083907 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685589 2.431613 0.000000 40 H 4.968733 6.161682 6.061820 4.950633 0.000000 41 H 4.505100 6.273831 4.788152 2.502344 4.298725 42 H 6.416377 7.182848 4.510509 5.360218 4.660044 43 H 6.816811 5.595019 6.660493 8.341605 9.345373 44 H 7.260882 8.336727 3.672705 4.689559 7.132958 45 H 7.995295 6.722503 7.465067 9.317522 11.187419 46 H 5.528189 4.943617 4.332845 5.999804 9.475951 47 H 9.728083 8.523258 8.816511 10.754356 13.287977 48 H 7.844774 7.220365 6.403131 8.068157 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240035 0.000000 43 H 10.480481 7.601268 0.000000 44 H 5.831080 4.164493 9.289955 0.000000 45 H 11.663233 9.220837 2.266864 10.095184 0.000000 46 H 8.473807 7.927382 4.788895 7.359112 4.295808 47 H 13.209488 11.097342 4.713983 11.244222 2.455380 48 H 10.516992 10.071964 6.344095 8.886325 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704041693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2339 1686. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3224 621. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000213 -0.000001174 -0.000000863 2 9 0.000000175 -0.000001107 -0.000000270 3 9 -0.000000042 0.000000422 -0.000000036 4 8 -0.000000165 0.000000636 0.000000245 5 7 -0.000000176 -0.000000523 0.000001276 6 7 0.000000082 -0.000000025 -0.000000609 7 7 -0.000000014 0.000000228 0.000001706 8 7 0.000000007 -0.000000471 0.000002462 9 7 -0.000000195 0.000001267 -0.000000020 10 6 0.000000031 -0.000000011 0.000000037 11 6 0.000000085 -0.000000172 -0.000000746 12 6 0.000000013 -0.000000609 0.000000556 13 6 -0.000000025 0.000000100 0.000000052 14 6 0.000000066 0.000000450 -0.000001260 15 6 0.000000154 -0.000000592 -0.000000778 16 6 0.000000068 -0.000000446 -0.000000174 17 6 -0.000000110 0.000000763 0.000000163 18 6 0.000000078 -0.000000344 -0.000000662 19 6 0.000000062 -0.000000352 -0.000000171 20 6 -0.000000115 0.000000887 0.000000141 21 6 -0.000000043 -0.000000880 0.000001688 22 6 0.000000265 -0.000001320 -0.000000856 23 6 -0.000000058 0.000000312 -0.000000022 24 6 0.000000077 -0.000000082 -0.000000517 25 6 -0.000000366 -0.000000086 0.000002079 26 6 0.000000049 -0.000000467 -0.000000648 27 6 -0.000000090 0.000000606 -0.000000230 28 6 0.000000043 -0.000000127 -0.000000406 29 6 -0.000000204 0.000000981 -0.000000228 30 6 -0.000000113 0.000000611 -0.000000247 31 6 0.000000100 0.000001067 -0.000000241 32 1 0.000000144 -0.000000632 -0.000000898 33 1 0.000000055 -0.000000634 0.000000636 34 1 0.000000120 -0.000001147 0.000000396 35 1 -0.000000034 0.000000883 -0.000001055 36 1 0.000000025 0.000000631 -0.000001266 37 1 0.000000121 0.000000297 -0.000001785 38 1 -0.000000125 0.000000654 0.000000765 39 1 -0.000000181 0.000001213 0.000000270 40 1 0.000000131 -0.000000799 -0.000000301 41 1 -0.000000211 0.000001410 0.000000240 42 1 0.000000058 -0.000001397 0.000001491 43 1 0.000000289 -0.000001588 -0.000000900 44 1 -0.000000284 0.000000486 0.000002635 45 1 0.000000203 -0.000001010 -0.000000840 46 1 -0.000000109 0.000000905 -0.000000209 47 1 0.000000130 -0.000000372 -0.000000606 48 1 -0.000000186 0.000001556 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002635 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000035 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.91D-11 DEPred=-4.02D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.49856641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 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 0.000255 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.692061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730750 2.573139 2 9 0 -3.567915 -1.090223 1.752937 3 9 0 -7.014352 -1.105428 -1.411744 4 8 0 -0.869919 0.259101 -1.274034 5 7 0 -2.106296 2.040718 0.703464 6 7 0 1.543498 -1.027873 0.242237 7 7 0 -1.797447 2.734065 -0.414110 8 7 0 -3.462409 3.760867 0.708572 9 7 0 8.630846 0.988234 -1.660686 10 6 0 -1.555183 -0.221024 -0.146508 11 6 0 -0.890261 -1.574985 0.260695 12 6 0 -1.417045 0.802583 1.005365 13 6 0 -3.035684 -0.462147 -0.472675 14 6 0 -0.804282 -2.529819 -0.933105 15 6 0 0.472513 -1.397063 0.874961 16 6 0 -3.968321 -0.881651 0.476795 17 6 0 -3.517377 -0.273644 -1.770356 18 6 0 2.644709 -0.978641 1.067319 19 6 0 -5.305813 -1.104429 0.193786 20 6 0 -4.851179 -0.484643 -2.105992 21 6 0 -3.101071 2.664955 1.355249 22 6 0 2.396620 -1.327561 2.372471 23 6 0 -5.725538 -0.896832 -1.112137 24 6 0 3.938122 -0.566812 0.502327 25 6 0 -2.640823 3.753586 -0.366414 26 6 0 5.121918 -0.609043 1.254136 27 6 0 3.997735 -0.117031 -0.824945 28 6 0 6.328522 -0.209986 0.703438 29 6 0 5.199900 0.283713 -1.386324 30 6 0 6.375426 0.240859 -0.624062 31 6 0 7.618755 0.652857 -1.196229 32 1 0 -1.537154 -2.017064 1.025096 33 1 0 -0.355832 1.022705 1.147662 34 1 0 -1.831613 0.413294 1.935259 35 1 0 -0.144044 -2.117035 -1.697057 36 1 0 -1.793264 -2.690985 -1.369751 37 1 0 -0.407328 -3.496466 -0.612070 38 1 0 -1.048422 1.217776 -1.335586 39 1 0 -2.809549 0.040297 -2.529205 40 1 0 -5.992641 -1.428026 0.966610 41 1 0 -5.212723 -0.335094 -3.117048 42 1 0 -3.517925 2.295178 2.281798 43 1 0 3.079459 -1.364563 3.209121 44 1 0 -2.653836 4.514875 -1.134238 45 1 0 5.107774 -0.963920 2.279531 46 1 0 3.082813 -0.086392 -1.406041 47 1 0 7.238784 -0.247523 1.292381 48 1 0 5.236049 0.631807 -2.413253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622018 4.273455 6.295630 0.000000 5 N 5.083348 3.611165 6.201721 2.934840 0.000000 6 N 2.562674 5.330352 8.716563 3.127293 4.790613 7 N 5.942570 4.738759 6.553860 2.779430 1.350959 8 N 7.164028 4.963356 6.386930 4.786868 2.190430 9 N 9.355744 12.836767 15.786627 9.536543 11.044598 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391586 3.840325 12 C 3.680111 2.961051 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917430 14 C 3.915045 4.113992 6.389284 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027075 4.300931 16 C 5.226466 1.353649 3.590956 3.737220 3.472571 17 C 6.256463 3.617036 3.612382 2.745758 3.669769 18 C 2.539317 6.251338 9.972928 4.400744 5.641008 19 C 6.530436 2.334832 2.344533 4.867327 4.515377 20 C 7.399080 4.111548 2.355137 4.134700 4.669568 21 C 5.965354 3.804926 6.098017 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146336 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627489 11.131508 5.191806 6.585945 25 C 7.083212 5.367834 6.620460 4.021356 2.089085 26 C 4.708440 8.717427 12.435528 6.561054 7.718261 27 C 4.974109 8.051810 11.071916 4.902776 6.652151 28 C 6.082934 9.990783 13.539132 7.479839 8.729939 29 C 6.292519 9.413673 12.293018 6.070907 7.799665 30 C 6.769715 10.309798 13.480322 7.274463 8.771626 31 C 8.195134 11.699466 14.739940 8.498157 10.005579 32 H 2.771163 2.347931 6.063742 3.303351 4.110105 33 H 3.289653 3.892082 7.444152 2.590751 2.073110 34 H 3.410940 2.304029 6.353718 3.353833 2.059437 35 H 4.378510 4.967867 6.950243 2.520291 5.186506 36 H 4.785719 3.932303 5.456694 3.092691 5.175444 37 H 3.819357 4.623049 7.071726 3.841415 5.939488 38 H 5.213690 4.605831 6.402764 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320667 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215851 41 H 8.354729 5.195418 2.597564 4.754968 5.467237 42 H 5.869572 3.426825 6.118118 4.878677 2.132741 43 H 2.448619 6.810530 11.104259 6.191329 6.690763 44 H 8.018335 6.370906 7.118912 4.616657 3.130240 45 H 4.440944 8.692574 12.672469 7.060908 7.972117 46 H 4.900065 7.430949 10.148459 3.969998 5.991783 47 H 6.784565 10.849287 14.532728 8.520224 9.639160 48 H 7.115453 9.891022 12.413434 6.222505 8.099938 6 7 8 9 10 6 N 0.000000 7 N 5.073942 0.000000 8 N 6.943242 2.255401 0.000000 9 N 7.610276 10.646650 12.631219 0.000000 10 C 3.225515 2.977055 4.497125 10.368713 0.000000 11 C 2.494566 4.454915 5.940359 10.045560 1.562417 12 C 3.563389 2.426982 3.608746 10.397230 1.547147 13 C 4.669053 3.428183 4.405825 11.816213 1.535060 14 C 3.024788 5.381841 7.023779 10.095925 2.552082 15 C 1.297555 4.886782 6.489649 8.870036 2.556954 16 C 5.518745 4.310430 4.675750 12.915274 2.578405 17 C 5.498349 3.720736 4.735546 12.214077 2.547520 18 C 1.376898 5.975916 7.738768 6.866181 4.436941 19 C 6.849911 5.235667 5.228217 14.214386 3.868260 20 C 6.833826 4.748455 5.279661 13.569549 3.843523 21 C 6.037201 2.198828 1.322792 12.228865 3.601933 22 C 2.314201 6.469316 7.936553 7.777843 4.815228 23 C 7.395295 5.394493 5.489162 14.490001 4.333708 24 C 2.452437 6.680749 8.575500 5.396151 5.542288 25 C 6.382895 1.324002 1.353016 11.677877 4.126076 26 C 3.742252 7.863653 9.648027 4.833224 6.833450 27 C 2.826976 6.471605 8.546550 4.835885 5.595176 28 C 4.876279 8.714799 10.565511 3.510770 7.929397 29 C 4.212095 7.477452 9.566336 3.513263 6.886439 30 C 5.070274 8.547280 10.533250 2.592311 7.958388 31 C 6.465507 9.675123 11.665341 1.162981 9.275059 32 H 3.328932 4.971147 6.098466 10.937708 2.144467 33 H 2.938047 2.728761 4.164270 9.415327 2.158745 34 H 4.041616 3.302527 3.920523 11.078106 2.193747 35 H 2.791941 5.283264 7.165776 9.308206 2.826725 36 H 4.061826 5.508579 6.980822 11.058181 2.766535 37 H 3.260293 6.386794 7.984141 10.143998 3.501833 38 H 3.774985 1.925952 4.058723 9.687445 1.934130 39 H 5.269810 3.571325 4.975145 11.512408 2.705359 40 H 7.581440 6.068694 5.778692 15.052819 4.731482 41 H 7.577022 5.328201 5.871616 13.982724 4.713250 42 H 6.389090 3.228093 2.150899 12.839155 4.010025 43 H 3.357817 7.328763 8.678641 7.750391 5.835052 44 H 7.087620 2.103157 2.149015 11.834627 4.960987 45 H 4.105937 8.283289 9.911587 5.634559 7.129695 46 H 2.443910 5.723272 7.881175 5.656883 4.807864 47 H 5.843632 9.667236 11.442183 3.490778 8.910946 48 H 4.841601 7.608294 9.757048 3.495431 7.210152 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836068 4.488340 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435588 5.908063 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854421 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169302 21 C 4.905388 2.535113 3.622755 6.123519 5.431498 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550324 7.042412 5.329564 3.583102 25 C 5.643705 3.476756 4.235518 6.570784 6.145165 26 C 6.169787 6.694222 8.339660 6.602518 4.730932 27 C 5.215051 5.789263 7.050687 5.375185 4.117688 28 C 7.360033 7.817305 9.441143 7.677030 5.977576 29 C 6.577043 7.055023 8.319609 6.646169 5.503326 30 C 7.541239 7.980799 9.438544 7.701971 6.306682 31 C 8.915675 9.301350 10.737031 9.008119 7.717563 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764699 1.090007 2.830960 4.236135 3.116187 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172377 4.241195 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751845 3.874704 2.129061 3.629618 4.942295 40 H 5.153076 5.090501 3.427544 5.633998 6.465878 41 H 5.624069 5.718022 3.427586 5.387094 7.027505 42 H 5.095845 2.875903 3.927152 6.401566 5.615641 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035297 7.286221 6.982976 45 H 6.358107 6.878756 8.610594 6.908363 4.862723 46 H 4.558425 5.182072 6.200675 4.615573 3.706008 47 H 8.301079 8.724017 10.427185 8.651739 6.875908 48 H 7.039291 7.481963 8.566455 6.976555 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755292 4.310230 6.809749 4.518644 4.996303 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264695 9.168528 25 C 4.894760 4.354077 7.237846 5.569229 5.086688 26 C 9.127487 9.159556 2.511587 10.493204 10.524667 27 C 8.107850 7.575965 2.480669 9.411099 8.948716 28 C 10.321215 10.152115 3.780704 11.679792 11.530570 29 C 9.427914 8.743514 3.760706 10.714182 10.106061 30 C 10.462553 9.972274 4.273898 11.786858 11.347208 31 C 11.807373 11.189346 5.703207 13.117342 12.554714 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607643 5.471462 5.750349 34 H 2.893012 4.128591 4.767417 4.172083 5.124040 35 H 4.569125 3.844846 4.088381 5.589680 4.998905 36 H 3.378505 2.996095 5.344814 4.159304 3.841984 37 H 4.550116 4.626079 4.298222 5.510572 5.572315 38 H 4.027174 2.917035 4.923151 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681458 4.797791 7.083142 4.371917 5.362618 43 H 7.574299 8.336878 2.219292 8.914747 9.587477 44 H 5.783233 4.907165 7.943561 6.353991 5.546873 45 H 9.253763 9.553601 2.745244 10.621340 10.892349 46 H 7.341390 6.612889 2.665625 8.600285 7.974759 47 H 11.254622 11.183740 4.657330 12.621733 12.560748 48 H 9.765417 8.823584 4.628496 10.997365 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065782 8.848586 0.000000 24 C 7.792435 2.540159 9.803150 0.000000 25 C 2.088318 7.661291 5.630094 7.918527 0.000000 26 C 8.851375 3.032193 11.106277 1.402987 9.050904 27 C 7.930053 3.775238 9.758720 1.402678 7.698206 28 C 9.879644 4.415258 12.209359 2.425239 9.864260 29 C 9.060500 4.958137 10.992454 2.425382 8.634649 30 C 9.979875 5.222073 12.164123 2.803842 9.679792 31 C 11.201484 6.627848 13.434239 4.233172 10.749979 32 H 4.947337 4.214904 4.833761 5.688161 6.037780 33 H 3.205685 3.820982 6.133927 4.623967 3.869279 34 H 2.649135 4.593439 5.115242 6.025259 4.136433 35 H 6.397501 4.862027 5.743179 4.889229 6.516802 36 H 6.149966 5.780855 4.329911 6.392619 6.577047 37 H 7.006405 4.633978 5.940667 5.357955 7.590264 38 H 3.680801 5.665399 5.137792 5.606095 3.147280 39 H 4.697105 7.280224 3.374801 7.422253 4.300540 40 H 5.026402 8.506835 2.162106 9.978843 6.313537 41 H 5.784533 9.435143 2.144341 9.843350 5.558594 42 H 1.081200 6.936447 5.155703 8.182307 3.147903 43 H 7.607418 1.080565 9.819370 2.949651 8.467675 44 H 3.133651 8.481638 6.222733 8.482677 1.081334 45 H 9.022647 2.737011 11.352029 2.164309 9.449690 46 H 7.309929 4.035903 8.850438 2.145746 6.970385 47 H 10.742397 5.077365 13.201400 3.408886 10.787359 48 H 9.372453 5.899546 11.143879 3.409092 8.716660 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137408 8.076996 7.516410 8.392071 33 H 5.716615 4.913626 6.811568 6.150882 7.004293 34 H 7.061211 6.471574 8.276090 7.777653 8.598566 35 H 6.222053 4.681339 7.161936 5.866675 7.015302 36 H 7.683685 6.360639 8.741675 7.599569 8.710870 37 H 6.510952 5.556121 7.609414 6.806630 7.744255 38 H 6.936644 5.244632 7.785591 6.317956 7.521579 39 H 8.811554 7.019144 9.696234 8.094238 9.382620 40 H 11.148400 10.234061 12.384020 11.564572 12.581116 41 H 11.224398 9.493884 12.157800 10.573601 11.867261 42 H 9.172648 8.482674 10.282003 9.669621 10.513926 43 H 2.926502 4.321256 4.262383 5.322706 5.304156 44 H 9.613596 8.111327 10.314268 8.924542 10.002753 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320135 3.263548 0.000000 34 H 9.958567 2.611847 1.780343 0.000000 35 H 8.257371 3.059554 4.242081 4.737529 0.000000 36 H 9.989870 2.501010 4.711165 4.534436 1.776647 37 H 9.054067 2.479002 4.849971 4.878903 1.774639 38 H 8.686686 4.034336 2.585392 3.458180 3.474122 39 H 10.530982 4.299393 4.528267 4.585512 3.528664 40 H 13.938366 4.494636 6.149186 4.652193 6.463431 41 H 13.012011 5.787589 6.604601 6.125178 5.557265 42 H 11.782170 4.908990 3.592253 2.550534 6.832422 43 H 6.639450 5.148674 4.663678 5.376070 5.918427 44 H 10.974751 6.969643 4.762682 5.188529 7.113231 45 H 4.582565 6.843814 5.922736 7.083102 6.687640 46 H 4.600574 5.566150 4.424452 5.963687 3.823717 47 H 2.673619 8.956552 7.701469 9.117131 8.181563 48 H 2.675608 8.044566 6.640938 8.301154 6.083952 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136411 4.685591 2.431614 0.000000 40 H 4.968744 6.161688 6.061822 4.950633 0.000000 41 H 4.505105 6.273835 4.788154 2.502344 4.298725 42 H 6.416392 7.182856 4.510511 5.360226 4.660063 43 H 6.816810 5.595015 6.660498 8.341609 9.345367 44 H 7.260886 8.336728 3.672705 4.689566 7.132970 45 H 7.995270 6.722462 7.465093 9.317532 11.187420 46 H 5.528233 4.943691 4.332773 5.999790 9.475934 47 H 9.728071 8.523238 8.816524 10.754365 13.287977 48 H 7.844813 7.220429 6.403070 8.068146 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240049 0.000000 43 H 10.480482 7.601257 0.000000 44 H 5.831092 4.164493 9.289953 0.000000 45 H 11.663239 9.220868 2.266873 10.095227 0.000000 46 H 8.473802 7.927280 4.788888 7.358986 4.295807 47 H 13.209496 11.097345 4.713985 11.244237 2.455381 48 H 10.516990 10.071861 6.344089 8.886191 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740822 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708740729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1636 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000331 -0.000001647 -0.000001011 2 9 0.000000173 -0.000001122 -0.000000241 3 9 -0.000000064 0.000000415 -0.000000059 4 8 0.000000025 0.000000578 0.000000248 5 7 0.000000089 -0.000000382 0.000001400 6 7 0.000000068 -0.000000139 -0.000000624 7 7 -0.000000394 -0.000000032 0.000001424 8 7 -0.000000379 -0.000000776 0.000002131 9 7 -0.000000181 0.000001276 -0.000000028 10 6 -0.000000096 -0.000000022 0.000000071 11 6 0.000000086 -0.000000247 -0.000000768 12 6 0.000000055 -0.000000626 0.000000599 13 6 0.000000007 0.000000109 -0.000000057 14 6 0.000000019 0.000000476 -0.000001219 15 6 0.000000063 -0.000000203 -0.000000622 16 6 0.000000037 -0.000000439 -0.000000162 17 6 -0.000000097 0.000000787 0.000000166 18 6 0.000000190 -0.000000635 -0.000000686 19 6 0.000000050 -0.000000369 -0.000000175 20 6 -0.000000160 0.000000893 0.000000120 21 6 -0.000000028 -0.000000826 0.000001676 22 6 0.000000161 -0.000000900 -0.000000765 23 6 -0.000000000 0.000000317 0.000000041 24 6 0.000000038 -0.000000115 -0.000000553 25 6 0.000000129 0.000000320 0.000002492 26 6 0.000000178 -0.000000401 -0.000000615 27 6 -0.000000032 0.000000621 -0.000000377 28 6 0.000000052 -0.000000068 -0.000000575 29 6 -0.000000072 0.000000966 -0.000000113 30 6 -0.000000046 0.000000625 -0.000000277 31 6 -0.000000216 0.000000944 -0.000000097 32 1 0.000000203 -0.000000621 -0.000000937 33 1 0.000000019 -0.000000645 0.000000597 34 1 0.000000105 -0.000001094 0.000000412 35 1 -0.000000018 0.000000893 -0.000001083 36 1 0.000000035 0.000000655 -0.000001245 37 1 0.000000108 0.000000302 -0.000001793 38 1 -0.000000217 0.000000707 0.000000796 39 1 -0.000000191 0.000001203 0.000000257 40 1 0.000000144 -0.000000806 -0.000000277 41 1 -0.000000206 0.000001415 0.000000221 42 1 0.000000066 -0.000001360 0.000001548 43 1 0.000000279 -0.000001560 -0.000000893 44 1 -0.000000317 0.000000471 0.000002651 45 1 0.000000216 -0.000000963 -0.000000813 46 1 -0.000000078 0.000000875 -0.000000223 47 1 0.000000088 -0.000000356 -0.000000572 48 1 -0.000000224 0.000001505 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000044 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= -1.23D-11 DEPred=-1.69D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.03150847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 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D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.997471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730741 2.573137 2 9 0 -3.567918 -1.090234 1.752929 3 9 0 -7.014342 -1.105431 -1.411766 4 8 0 -0.869915 0.259127 -1.274020 5 7 0 -2.106316 2.040718 0.703488 6 7 0 1.543505 -1.027868 0.242234 7 7 0 -1.797469 2.734078 -0.414079 8 7 0 -3.462456 3.760846 0.708597 9 7 0 8.630863 0.988181 -1.660706 10 6 0 -1.555183 -0.221012 -0.146501 11 6 0 -0.890256 -1.574974 0.260692 12 6 0 -1.417054 0.802587 1.005381 13 6 0 -3.035681 -0.462139 -0.472677 14 6 0 -0.804275 -2.529798 -0.933115 15 6 0 0.472518 -1.397052 0.874959 16 6 0 -3.968320 -0.881654 0.476787 17 6 0 -3.517370 -0.273628 -1.770358 18 6 0 2.644715 -0.978635 1.067317 19 6 0 -5.305810 -1.104437 0.193772 20 6 0 -4.851170 -0.484631 -2.106001 21 6 0 -3.101106 2.664936 1.355269 22 6 0 2.396623 -1.327547 2.372471 23 6 0 -5.725531 -0.896831 -1.112152 24 6 0 3.938130 -0.566815 0.502323 25 6 0 -2.640858 3.753588 -0.366381 26 6 0 5.121917 -0.608991 1.254151 27 6 0 3.997756 -0.117098 -0.824970 28 6 0 6.328523 -0.209946 0.703448 29 6 0 5.199922 0.283633 -1.386354 30 6 0 6.375439 0.240831 -0.624074 31 6 0 7.618771 0.652816 -1.196245 32 1 0 -1.537147 -2.017060 1.025090 33 1 0 -0.355844 1.022717 1.147680 34 1 0 -1.831621 0.413288 1.935272 35 1 0 -0.144039 -2.117006 -1.697065 36 1 0 -1.793257 -2.690963 -1.369762 37 1 0 -0.407318 -3.496446 -0.612088 38 1 0 -1.048427 1.217800 -1.335566 39 1 0 -2.809541 0.040322 -2.529202 40 1 0 -5.992639 -1.428043 0.966590 41 1 0 -5.212711 -0.335076 -3.117057 42 1 0 -3.517962 2.295145 2.281812 43 1 0 3.079462 -1.364550 3.209121 44 1 0 -2.653877 4.514882 -1.134198 45 1 0 5.107763 -0.963811 2.279565 46 1 0 3.082841 -0.086498 -1.406080 47 1 0 7.238778 -0.247441 1.292406 48 1 0 5.236081 0.631676 -2.413300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622011 4.273454 6.295632 0.000000 5 N 5.083345 3.611159 6.201716 2.934841 0.000000 6 N 2.562673 5.330359 8.716563 3.127296 4.790633 7 N 5.942568 4.738753 6.553852 2.779431 1.350959 8 N 7.164028 4.963339 6.386900 4.786865 2.190430 9 N 9.355745 12.836782 15.786629 9.536553 11.044648 10 C 3.867714 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961049 6.388487 2.406320 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917426 14 C 3.915049 4.113988 6.389277 2.810449 5.026271 15 C 1.751724 4.146093 7.833724 3.027072 4.300936 16 C 5.226469 1.353649 3.590956 3.737221 3.472566 17 C 6.256463 3.617036 3.612382 2.745760 3.669766 18 C 2.539318 6.251346 9.972929 4.400743 5.641025 19 C 6.530439 2.334832 2.344533 4.867328 4.515371 20 C 7.399080 4.111548 2.355137 4.134702 4.669565 21 C 5.965353 3.804911 6.097997 4.204675 1.343158 22 C 1.713465 6.001325 10.145741 5.146329 5.865763 23 C 7.491588 3.591850 1.339521 4.993941 5.002445 24 C 3.981113 7.627499 11.131509 5.191808 6.585972 25 C 7.083210 5.367823 6.620443 4.021356 2.089085 26 C 4.708440 8.717431 12.435528 6.561046 7.718260 27 C 4.974110 8.051831 11.071921 4.902796 6.652221 28 C 6.082935 9.990789 13.539131 7.479834 8.729948 29 C 6.292520 9.413694 12.293023 6.070926 7.799737 30 C 6.769716 10.309812 13.480323 7.274470 8.771669 31 C 8.195135 11.699481 14.739942 8.498166 10.005626 32 H 2.771163 2.347932 6.063745 3.303352 4.110103 33 H 3.289651 3.892083 7.444151 2.590747 2.073110 34 H 3.410937 2.304030 6.353721 3.353833 2.059436 35 H 4.378514 4.967864 6.950234 2.520292 5.186507 36 H 4.785721 3.932296 5.456685 3.092694 5.175440 37 H 3.819363 4.623046 7.071719 3.841416 5.939488 38 H 5.213685 4.605828 6.402761 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320669 3.866057 40 H 6.931588 2.571326 2.608550 5.840306 5.215845 41 H 8.354729 5.195418 2.597564 4.754970 5.467234 42 H 5.869572 3.426807 6.118097 4.878674 2.132741 43 H 2.448619 6.810536 11.104261 6.191321 6.690765 44 H 8.018333 6.370895 7.118892 4.616657 3.130240 45 H 4.440945 8.692570 12.672467 7.060891 7.972086 46 H 4.900067 7.430977 10.148466 3.970035 5.991884 47 H 6.784564 10.849288 14.532726 8.520214 9.639153 48 H 7.115455 9.891048 12.413440 6.222535 8.100034 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943264 2.255401 0.000000 9 N 7.610275 10.646706 12.631296 0.000000 10 C 3.225522 2.977055 4.497119 10.368727 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563406 2.426982 3.608746 10.397265 1.547147 13 C 4.669057 3.428178 4.405808 11.816222 1.535060 14 C 3.024782 5.381842 7.023770 10.095910 2.552081 15 C 1.297555 4.886788 6.489654 8.870035 2.556955 16 C 5.518750 4.310424 4.675729 12.915285 2.578404 17 C 5.498350 3.720732 4.735527 12.214080 2.547520 18 C 1.376899 5.975933 7.738792 6.866181 4.436946 19 C 6.849914 5.235660 5.228191 14.214394 3.868260 20 C 6.833826 4.748449 5.279637 13.569550 3.843523 21 C 6.037222 2.198828 1.322792 12.228929 3.601928 22 C 2.314201 6.469318 7.936563 7.777844 4.815227 23 C 7.395296 5.394486 5.489134 14.490005 4.333707 24 C 2.452437 6.680778 8.575539 5.396151 5.542295 25 C 6.382916 1.324002 1.353016 11.677947 4.126073 26 C 3.742254 7.863651 9.648034 4.833224 6.833448 27 C 2.826973 6.471682 8.546639 4.835885 5.595198 28 C 4.876281 8.714809 10.565533 3.510769 7.929398 29 C 4.212093 7.477532 9.566432 3.513262 6.886461 30 C 5.070274 8.547327 10.533313 2.592311 7.958400 31 C 6.465507 9.675175 11.665413 1.162981 9.275072 32 H 3.328931 4.971146 6.098458 10.937706 2.144467 33 H 2.938070 2.728761 4.164275 9.415366 2.158745 34 H 4.041631 3.302527 3.920522 11.078138 2.193749 35 H 2.791936 5.283266 7.165770 9.308191 2.826725 36 H 4.061822 5.508577 6.980805 11.058166 2.766533 37 H 3.260284 6.386795 7.984132 10.143973 3.501833 38 H 3.774996 1.925954 4.058721 9.687472 1.934129 39 H 5.269810 3.571324 4.975133 11.512410 2.705360 40 H 7.581444 6.068686 5.778664 15.052828 4.731482 41 H 7.577021 5.328196 5.871593 13.982722 4.713250 42 H 6.389111 3.228093 2.150899 12.839219 4.010019 43 H 3.357817 7.328765 8.678652 7.750395 5.835050 44 H 7.087641 2.103157 2.149015 11.834703 4.960985 45 H 4.105942 8.283257 9.911558 5.634558 7.129684 46 H 2.443905 5.723386 7.881296 5.656883 4.807899 47 H 5.843634 9.667229 11.442185 3.490778 8.910942 48 H 4.841598 7.608404 9.757176 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488342 17 C 3.566565 3.643390 1.396974 3.626591 4.917213 18 C 3.674546 4.435601 5.908067 4.278243 2.220476 19 C 4.441058 4.406571 2.451568 4.854415 5.825694 20 C 4.741194 4.809447 2.442182 4.683560 6.169302 21 C 4.905383 2.535113 3.622742 6.123511 5.431503 22 C 3.914640 4.577176 6.193039 4.755844 2.439171 23 C 5.071928 5.092636 2.798781 5.188198 6.527989 24 C 4.938430 5.550345 7.042417 5.329558 3.583102 25 C 5.643704 3.476756 4.235509 6.570781 6.145170 26 C 6.169790 6.694220 8.339658 6.602528 4.730934 27 C 5.215048 5.789315 7.050702 5.375157 4.117687 28 C 7.360034 7.817311 9.441144 7.677034 5.977577 29 C 6.577040 7.055075 8.319624 6.646142 5.503325 30 C 7.541239 7.980829 9.438552 7.701959 6.306682 31 C 8.915674 9.301383 10.737040 9.008105 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141396 2.572127 34 H 2.764701 1.090007 2.830963 4.236135 3.116192 35 H 2.164129 4.177057 3.549551 1.090838 2.741128 36 H 2.172377 4.241193 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746618 39 H 3.751845 3.874706 2.129061 3.629614 4.942293 40 H 5.153076 5.090500 3.427544 5.633992 6.465881 41 H 5.624069 5.718022 3.427586 5.387088 7.027504 42 H 5.095840 2.875903 3.927139 6.401557 5.615646 43 H 4.949361 5.456337 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035288 7.286219 6.982981 45 H 6.358114 6.878732 8.610587 6.908388 4.862727 46 H 4.558420 5.182149 6.200699 4.615526 3.706005 47 H 8.301082 8.724011 10.427182 8.651751 6.875910 48 H 7.039286 7.482032 8.566475 6.976515 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391475 8.154893 2.424832 0.000000 21 C 3.755275 4.310218 6.809771 4.518624 4.996287 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799713 1.470285 9.264701 9.168528 25 C 4.894748 4.354067 7.237866 5.569214 5.086675 26 C 9.127488 9.159552 2.511588 10.493205 10.524664 27 C 8.107865 7.575973 2.480669 9.411111 8.948721 28 C 10.321218 10.152112 3.780704 11.679794 11.530568 29 C 9.427929 8.743522 3.760706 10.714194 10.106067 30 C 10.462562 9.972277 4.273898 11.786865 11.347209 31 C 11.807383 11.189349 5.703207 13.117350 12.554715 32 H 2.738683 3.843873 4.309070 3.965702 4.809866 33 H 4.138443 4.493407 3.607661 5.471461 5.750347 34 H 2.893015 4.128595 4.767429 4.172086 5.124043 35 H 4.569120 3.844838 4.088379 5.589673 4.998896 36 H 3.378497 2.996089 5.344812 4.159295 3.841977 37 H 4.550112 4.626075 4.298218 5.510567 5.572309 38 H 4.027171 2.917033 4.923157 5.084974 4.237062 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681439 4.797779 7.083164 4.371896 5.362602 43 H 7.574303 8.336876 2.219293 8.914750 9.587476 44 H 5.783221 4.907153 7.943581 6.353975 5.546858 45 H 9.253758 9.553594 2.745246 10.621338 10.892344 46 H 7.341412 6.612904 2.665625 8.600302 7.974769 47 H 11.254621 11.183734 4.657330 12.621732 12.560743 48 H 9.765437 8.823596 4.628496 10.997380 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065763 8.848587 0.000000 24 C 7.792469 2.540160 9.803152 0.000000 25 C 2.088318 7.661296 5.630079 7.918561 0.000000 26 C 8.851380 3.032192 11.106276 1.402987 9.050905 27 C 7.930132 3.775241 9.758727 1.402679 7.698292 28 C 9.879662 4.415258 12.209358 2.425239 9.864275 29 C 9.060583 4.958140 10.992462 2.425382 8.634742 30 C 9.979929 5.222075 12.164126 2.803843 9.679848 31 C 11.201545 6.627850 13.434242 4.233172 10.750044 32 H 4.947330 4.214904 4.833764 5.688160 6.037777 33 H 3.205689 3.820985 6.133926 4.623993 3.869280 34 H 2.649134 4.593441 5.115246 6.025278 4.136432 35 H 6.397497 4.862030 5.743170 4.889224 6.516802 36 H 6.149952 5.780857 4.329902 6.392614 6.577039 37 H 7.006398 4.633983 5.940661 5.357944 7.590261 38 H 3.680799 5.665395 5.137789 5.606108 3.147280 39 H 4.697098 7.280220 3.374801 7.422252 4.300535 40 H 5.026381 8.506840 2.162106 9.978850 6.313521 41 H 5.784518 9.435141 2.144341 9.843349 5.558581 42 H 1.081201 6.936457 5.155683 8.182341 3.147902 43 H 7.607427 1.080565 9.819371 2.949653 8.467680 44 H 3.133651 8.481643 6.222716 8.482712 1.081334 45 H 9.022620 2.737009 11.352026 2.164310 9.449657 46 H 7.310037 4.035907 8.850449 2.145746 6.970507 47 H 10.742397 5.077364 13.201398 3.408886 10.787354 48 H 9.372563 5.899549 11.143889 3.409092 8.716787 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076997 7.516406 8.392070 33 H 5.716613 4.913691 6.811575 6.150944 7.004329 34 H 7.061209 6.471621 8.276096 7.777700 8.598594 35 H 6.222063 4.681308 7.161941 5.866646 7.015290 36 H 7.683694 6.360614 8.741679 7.599543 8.710859 37 H 6.510966 5.556076 7.609419 6.806587 7.744234 38 H 6.936638 5.244676 7.785592 6.318000 7.521601 39 H 8.811548 7.019151 9.696230 8.094245 9.382621 40 H 11.148403 10.234073 12.384023 11.564584 12.581125 41 H 11.224394 9.493886 12.157796 10.573602 11.867260 42 H 9.172655 8.482748 10.282022 9.669701 10.513979 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613597 8.111417 10.314284 8.924641 10.002814 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320173 3.263549 0.000000 34 H 9.958598 2.611846 1.780344 0.000000 35 H 8.257357 3.059554 4.242087 4.737531 0.000000 36 H 9.989856 2.501010 4.711166 4.534434 1.776647 37 H 9.054043 2.479002 4.849976 4.878904 1.774639 38 H 8.686711 4.034336 2.585390 3.458181 3.474124 39 H 10.530983 4.299395 4.528266 4.585516 3.528657 40 H 13.938375 4.494638 6.149185 4.652195 6.463425 41 H 13.012009 5.787592 6.604600 6.125181 5.557256 42 H 11.782229 4.908981 3.592258 2.550533 6.832416 43 H 6.639453 5.148674 4.663680 5.376071 5.918430 44 H 10.974821 6.969640 4.762683 5.188528 7.113231 45 H 4.582564 6.843821 5.922707 7.083078 6.687666 46 H 4.600573 5.566143 4.424545 5.963754 3.823662 47 H 2.673619 8.956554 7.701462 9.117125 8.181576 48 H 2.675608 8.044560 6.641017 8.301216 6.083908 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136407 4.685587 2.431613 0.000000 40 H 4.968734 6.161683 6.061818 4.950633 0.000000 41 H 4.505098 6.273829 4.788151 2.502343 4.298725 42 H 6.416376 7.182847 4.510509 5.360219 4.660040 43 H 6.816812 5.595020 6.660494 8.341605 9.345372 44 H 7.260879 8.336726 3.672706 4.689559 7.132952 45 H 7.995294 6.722501 7.465071 9.317523 11.187419 46 H 5.528191 4.943619 4.332845 5.999805 9.475951 47 H 9.728082 8.523256 8.816515 10.754357 13.287978 48 H 7.844775 7.220367 6.403132 8.068158 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240034 0.000000 43 H 10.480481 7.601268 0.000000 44 H 5.831077 4.164493 9.289958 0.000000 45 H 11.663234 9.220843 2.266864 10.095193 0.000000 46 H 8.473808 7.927381 4.788894 7.359114 4.295808 47 H 13.209489 11.097347 4.713983 11.244232 2.455380 48 H 10.516993 10.071964 6.344095 8.886328 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703637272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3349 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000073 -0.000000860 -0.000000795 2 9 0.000000160 -0.000001099 -0.000000340 3 9 -0.000000005 0.000000425 -0.000000021 4 8 -0.000000252 0.000000754 0.000000255 5 7 0.000000045 -0.000000644 0.000000855 6 7 0.000000006 0.000000104 -0.000000448 7 7 -0.000000052 0.000000410 0.000002212 8 7 0.000000140 0.000000095 0.000002433 9 7 -0.000000038 0.000001333 -0.000000092 10 6 0.000000164 0.000000072 0.000000019 11 6 0.000000131 -0.000000125 -0.000000619 12 6 -0.000000005 -0.000000544 0.000000601 13 6 0.000000011 0.000000081 0.000000096 14 6 0.000000097 0.000000416 -0.000001285 15 6 0.000000255 -0.000000879 -0.000000964 16 6 0.000000116 -0.000000474 -0.000000003 17 6 -0.000000190 0.000000766 0.000000051 18 6 0.000000082 -0.000000188 -0.000000678 19 6 0.000000034 -0.000000356 -0.000000169 20 6 -0.000000115 0.000000881 0.000000159 21 6 0.000000006 -0.000001153 0.000001718 22 6 0.000000369 -0.000001558 -0.000001020 23 6 -0.000000099 0.000000333 -0.000000156 24 6 0.000000040 -0.000000050 -0.000000524 25 6 -0.000000550 -0.000000468 0.000001786 26 6 0.000000008 -0.000000485 -0.000000717 27 6 -0.000000037 0.000000623 -0.000000165 28 6 0.000000086 -0.000000083 -0.000000529 29 6 -0.000000113 0.000000971 -0.000000167 30 6 0.000000025 0.000000664 -0.000000333 31 6 -0.000000361 0.000000903 -0.000000023 32 1 0.000000116 -0.000000620 -0.000000896 33 1 -0.000000009 -0.000000661 0.000000644 34 1 0.000000123 -0.000001174 0.000000395 35 1 -0.000000036 0.000000883 -0.000001061 36 1 0.000000006 0.000000615 -0.000001285 37 1 0.000000122 0.000000293 -0.000001788 38 1 -0.000000085 0.000000510 0.000000744 39 1 -0.000000171 0.000001218 0.000000295 40 1 0.000000116 -0.000000805 -0.000000284 41 1 -0.000000198 0.000001404 0.000000281 42 1 -0.000000032 -0.000001452 0.000001619 43 1 0.000000310 -0.000001618 -0.000000884 44 1 -0.000000292 0.000000492 0.000002676 45 1 0.000000196 -0.000001022 -0.000000827 46 1 -0.000000087 0.000000904 -0.000000194 47 1 0.000000082 -0.000000375 -0.000000620 48 1 -0.000000193 0.000001540 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000078 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= 3.68D-11 DEPred=-2.00D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.54866069D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94432 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10712 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00002 -0.00002 0.00648 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00445 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79057 0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 -0.00000 0.00000 0.00001 0.00001 -0.71126 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 -0.00000 0.00000 0.00001 0.00001 3.11002 D9 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00321 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.589671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730759 2.573140 2 9 0 -3.567915 -1.090218 1.752941 3 9 0 -7.014356 -1.105423 -1.411735 4 8 0 -0.869919 0.259087 -1.274041 5 7 0 -2.106285 2.040717 0.703452 6 7 0 1.543494 -1.027875 0.242239 7 7 0 -1.797433 2.734058 -0.414125 8 7 0 -3.462382 3.760879 0.708558 9 7 0 8.630834 0.988265 -1.660677 10 6 0 -1.555182 -0.221031 -0.146511 11 6 0 -0.890264 -1.574992 0.260698 12 6 0 -1.417039 0.802580 1.005358 13 6 0 -3.035685 -0.462151 -0.472675 14 6 0 -0.804287 -2.529831 -0.933098 15 6 0 0.472510 -1.397070 0.874962 16 6 0 -3.968322 -0.881649 0.476799 17 6 0 -3.517379 -0.273652 -1.770355 18 6 0 2.644705 -0.978646 1.067320 19 6 0 -5.305816 -1.104424 0.193793 20 6 0 -4.851183 -0.484647 -2.105989 21 6 0 -3.101052 2.664966 1.355238 22 6 0 2.396619 -1.327573 2.372471 23 6 0 -5.725542 -0.896830 -1.112131 24 6 0 3.938117 -0.566811 0.502328 25 6 0 -2.640801 3.753585 -0.366432 26 6 0 5.121918 -0.609067 1.254129 27 6 0 3.997724 -0.116999 -0.824933 28 6 0 6.328520 -0.210001 0.703432 29 6 0 5.199887 0.283753 -1.386310 30 6 0 6.375417 0.240875 -0.624056 31 6 0 7.618745 0.652881 -1.196221 32 1 0 -1.537158 -2.017066 1.025100 33 1 0 -0.355826 1.022698 1.147654 34 1 0 -1.831610 0.413296 1.935254 35 1 0 -0.144048 -2.117052 -1.697052 36 1 0 -1.793269 -2.690997 -1.369744 37 1 0 -0.407335 -3.496477 -0.612059 38 1 0 -1.048418 1.217762 -1.335596 39 1 0 -2.809552 0.040285 -2.529206 40 1 0 -5.992643 -1.428017 0.966619 41 1 0 -5.212728 -0.335102 -3.117044 42 1 0 -3.517906 2.295195 2.281789 43 1 0 3.079460 -1.364576 3.209120 44 1 0 -2.653811 4.514870 -1.134259 45 1 0 5.107778 -0.963970 2.279515 46 1 0 3.082799 -0.086342 -1.406022 47 1 0 7.238786 -0.247558 1.292369 48 1 0 5.236032 0.631870 -2.413231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622021 4.273456 6.295630 0.000000 5 N 5.083351 3.611169 6.201724 2.934839 0.000000 6 N 2.562674 5.330348 8.716562 3.127289 4.790601 7 N 5.942573 4.738763 6.553865 2.779428 1.350959 8 N 7.164031 4.963367 6.386945 4.786869 2.190430 9 N 9.355742 12.836758 15.786623 9.536534 11.044567 10 C 3.867720 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103484 6.365692 2.391586 3.840324 12 C 3.680114 2.961052 6.388488 2.406322 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917432 14 C 3.915043 4.113993 6.389287 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027076 4.300928 16 C 5.226466 1.353649 3.590956 3.737221 3.472575 17 C 6.256464 3.617036 3.612381 2.745757 3.669770 18 C 2.539317 6.251334 9.972926 4.400743 5.640998 19 C 6.530435 2.334832 2.344533 4.867327 4.515380 20 C 7.399080 4.111548 2.355137 4.134699 4.669570 21 C 5.965357 3.804935 6.098026 4.204678 1.343158 22 C 1.713465 6.001318 10.145739 5.146339 5.865760 23 C 7.491586 3.591850 1.339521 4.993939 5.002454 24 C 3.981113 7.627484 11.131506 5.191802 6.585928 25 C 7.083214 5.367840 6.620469 4.021355 2.089085 26 C 4.708440 8.717426 12.435528 6.561055 7.718258 27 C 4.974108 8.051800 11.071912 4.902764 6.652114 28 C 6.082934 9.990780 13.539131 7.479838 8.729929 29 C 6.292518 9.413663 12.293014 6.070894 7.799626 30 C 6.769714 10.309791 13.480319 7.274456 8.771600 31 C 8.195132 11.699457 14.739936 8.498149 10.005550 32 H 2.771162 2.347930 6.063741 3.303351 4.110106 33 H 3.289655 3.892082 7.444152 2.590753 2.073110 34 H 3.410945 2.304028 6.353716 3.353833 2.059437 35 H 4.378508 4.967868 6.950247 2.520290 5.186505 36 H 4.785716 3.932305 5.456698 3.092689 5.175445 37 H 3.819352 4.623049 7.071729 3.841414 5.939488 38 H 5.213693 4.605833 6.402766 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320666 3.866056 40 H 6.931582 2.571326 2.608550 5.840306 5.215856 41 H 8.354730 5.195418 2.597564 4.754967 5.467238 42 H 5.869576 3.426836 6.118128 4.878678 2.132741 43 H 2.448620 6.810530 11.104259 6.191332 6.690765 44 H 8.018337 6.370912 7.118922 4.616655 3.130240 45 H 4.440944 8.692576 12.672469 7.060913 7.972128 46 H 4.900064 7.430936 10.148453 3.969977 5.991731 47 H 6.784564 10.849286 14.532728 8.520226 9.639158 48 H 7.115452 9.891009 12.413428 6.222488 8.099887 6 7 8 9 10 6 N 0.000000 7 N 5.073928 0.000000 8 N 6.943228 2.255401 0.000000 9 N 7.610276 10.646616 12.631173 0.000000 10 C 3.225510 2.977055 4.497128 10.368704 0.000000 11 C 2.494565 4.454914 5.940361 10.045560 1.562417 12 C 3.563379 2.426982 3.608747 10.397210 1.547147 13 C 4.669050 3.428185 4.405833 11.816206 1.535061 14 C 3.024792 5.381840 7.023784 10.095933 2.552082 15 C 1.297555 4.886779 6.489646 8.870035 2.556954 16 C 5.518742 4.310434 4.675762 12.915266 2.578405 17 C 5.498348 3.720739 4.735554 12.214072 2.547520 18 C 1.376898 5.975905 7.738755 6.866181 4.436938 19 C 6.849908 5.235672 5.228231 14.214380 3.868260 20 C 6.833825 4.748459 5.279672 13.569545 3.843523 21 C 6.037189 2.198828 1.322792 12.228827 3.601936 22 C 2.314201 6.469315 7.936551 7.777841 4.815230 23 C 7.395294 5.394498 5.489176 14.489996 4.333708 24 C 2.452437 6.680731 8.575478 5.396150 5.542283 25 C 6.382881 1.324001 1.353016 11.677834 4.126076 26 C 3.742251 7.863648 9.648019 4.833224 6.833449 27 C 2.826977 6.471564 8.546503 4.835884 5.595163 28 C 4.876279 8.714788 10.565495 3.510769 7.929394 29 C 4.212096 7.477407 9.566284 3.513262 6.886426 30 C 5.070274 8.547251 10.533213 2.592311 7.958380 31 C 6.465507 9.675090 11.665299 1.162981 9.275050 32 H 3.328932 4.971147 6.098470 10.937709 2.144467 33 H 2.938033 2.728761 4.164269 9.415304 2.158745 34 H 4.041608 3.302527 3.920524 11.078088 2.193747 35 H 2.791945 5.283262 7.165778 9.308215 2.826725 36 H 4.061829 5.508580 6.980829 11.058189 2.766535 37 H 3.260300 6.386793 7.984145 10.144013 3.501834 38 H 3.774977 1.925951 4.058723 9.687428 1.934130 39 H 5.269808 3.571326 4.975150 11.512403 2.705359 40 H 7.581438 6.068699 5.778707 15.052813 4.731483 41 H 7.577021 5.328204 5.871627 13.982722 4.713250 42 H 6.389079 3.228093 2.150899 12.839119 4.010028 43 H 3.357817 7.328764 8.678639 7.750389 5.835054 44 H 7.087605 2.103157 2.149015 11.834579 4.960987 45 H 4.105935 8.283299 9.911597 5.634559 7.129699 46 H 2.443913 5.723214 7.881113 5.656883 4.807845 47 H 5.843631 9.667233 11.442176 3.490778 8.910946 48 H 4.841602 7.608235 9.756981 3.495431 7.210135 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076756 0.000000 15 C 1.505368 2.902733 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836070 4.488339 17 C 3.566566 3.643389 1.396974 3.626598 4.917214 18 C 3.674545 4.435580 5.908061 4.278247 2.220475 19 C 4.441059 4.406572 2.451568 4.854424 5.825692 20 C 4.741195 4.809446 2.442182 4.683569 6.169303 21 C 4.905389 2.535113 3.622761 6.123523 5.431496 22 C 3.914640 4.577176 6.193039 4.755840 2.439171 23 C 5.071929 5.092636 2.798781 5.188207 6.527988 24 C 4.938429 5.550313 7.042408 5.329568 3.583102 25 C 5.643705 3.476756 4.235523 6.570785 6.145162 26 C 6.169785 6.694221 8.339660 6.602515 4.730931 27 C 5.215052 5.789236 7.050678 5.375200 4.117689 28 C 7.360032 7.817299 9.441141 7.677029 5.977575 29 C 6.577044 7.054996 8.319600 6.646183 5.503327 30 C 7.541239 7.980782 9.438539 7.701978 6.306681 31 C 8.915675 9.301330 10.737024 9.008127 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796482 1.093103 3.465817 4.141390 2.572115 34 H 2.764699 1.090007 2.830958 4.236134 3.116186 35 H 2.164129 4.177054 3.549559 1.090838 2.741127 36 H 2.172378 4.241195 2.704826 1.093033 3.441905 37 H 2.164955 4.702918 4.016813 1.093180 2.718984 38 H 3.220658 2.405893 2.741527 3.777043 3.746617 39 H 3.751846 3.874703 2.129061 3.629620 4.942295 40 H 5.153076 5.090502 3.427544 5.634001 6.465877 41 H 5.624070 5.718022 3.427586 5.387097 7.027505 42 H 5.095848 2.875904 3.927158 6.401571 5.615640 43 H 4.949361 5.456338 7.194788 5.796488 3.499361 44 H 6.491720 4.459671 5.035302 7.286222 6.982972 45 H 6.358104 6.878766 8.610596 6.908351 4.862720 46 H 4.558428 5.182034 6.200663 4.615597 3.706009 47 H 8.301078 8.724017 10.427185 8.651734 6.875907 48 H 7.039293 7.481928 8.566443 6.976575 6.133511 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640049 6.820609 0.000000 19 C 1.385139 2.783265 7.999353 0.000000 20 C 2.758233 1.391474 8.154892 2.424832 0.000000 21 C 3.755301 4.310236 6.809738 4.518654 4.996310 22 C 6.656192 7.297200 1.373577 8.007742 8.561411 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912747 7.799709 1.470285 9.264692 9.168526 25 C 4.894767 4.354081 7.237834 5.569237 5.086694 26 C 9.127486 9.159556 2.511587 10.493203 10.524667 27 C 8.107841 7.575959 2.480669 9.411093 8.948711 28 C 10.321213 10.152114 3.780704 11.679790 11.530570 29 C 9.427905 8.743507 3.760705 10.714175 10.106056 30 C 10.462547 9.972270 4.273897 11.786853 11.347205 31 C 11.807366 11.189341 5.703206 13.117336 12.554710 32 H 2.738679 3.843871 4.309070 3.965699 4.809863 33 H 4.138443 4.493408 3.607633 5.471462 5.750349 34 H 2.893010 4.128589 4.767411 4.172081 5.124038 35 H 4.569128 3.844849 4.088382 5.589683 4.998910 36 H 3.378508 2.996098 5.344815 4.159308 3.841988 37 H 4.550118 4.626082 4.298225 5.510574 5.572318 38 H 4.027175 2.917036 4.923147 5.084979 4.237066 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866589 8.649617 1.083376 3.410834 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681467 4.797796 7.083132 4.371928 5.362625 43 H 7.574300 8.336880 2.219292 8.914747 9.587478 44 H 5.783240 4.907169 7.943548 6.354000 5.546880 45 H 9.253764 9.553603 2.745243 10.621342 10.892350 46 H 7.341378 6.612879 2.665625 8.600276 7.974752 47 H 11.254621 11.183741 4.657329 12.621732 12.560748 48 H 9.765405 8.823575 4.628496 10.997356 10.153468 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065792 8.848586 0.000000 24 C 7.792416 2.540159 9.803147 0.000000 25 C 2.088318 7.661290 5.630102 7.918506 0.000000 26 C 8.851370 3.032193 11.106276 1.402987 9.050898 27 C 7.930012 3.775237 9.758715 1.402678 7.698160 28 C 9.879631 4.415258 12.209357 2.425238 9.864246 29 C 9.060455 4.958136 10.992449 2.425382 8.634598 30 C 9.979844 5.222072 12.164119 2.803842 9.679757 31 C 11.201449 6.627847 13.434234 4.233171 10.749939 32 H 4.947341 4.214903 4.833761 5.688161 6.037782 33 H 3.205683 3.820982 6.133927 4.623952 3.869279 34 H 2.649135 4.593442 5.115240 6.025250 4.136433 35 H 6.397503 4.862024 5.743183 4.889232 6.516802 36 H 6.149972 5.780853 4.329915 6.392622 6.577049 37 H 7.006408 4.633975 5.940670 5.357962 7.590264 38 H 3.680801 5.665401 5.137794 5.606086 3.147279 39 H 4.697108 7.280225 3.374801 7.422251 4.300542 40 H 5.026413 8.506834 2.162106 9.978840 6.313546 41 H 5.784539 9.435144 2.144341 9.843349 5.558600 42 H 1.081201 6.936446 5.155713 8.182289 3.147903 43 H 7.607418 1.080565 9.819370 2.949651 8.467675 44 H 3.133651 8.481636 6.222742 8.482655 1.081334 45 H 9.022658 2.737011 11.352030 2.164309 9.449701 46 H 7.309874 4.035902 8.850431 2.145745 6.970321 47 H 10.742393 5.077365 13.201400 3.408886 10.787354 48 H 9.372396 5.899544 11.143872 3.409092 8.716593 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810155 6.137410 8.076995 7.516412 8.392072 33 H 5.716613 4.913594 6.811561 6.150850 7.004273 34 H 7.061211 6.471552 8.276086 7.777629 8.598552 35 H 6.222048 4.681355 7.161934 5.866691 7.015309 36 H 7.683681 6.360652 8.741674 7.599582 8.710876 37 H 6.510947 5.556144 7.609415 6.806654 7.744267 38 H 6.936643 5.244608 7.785586 6.317931 7.521564 39 H 8.811554 7.019138 9.696234 8.094232 9.382616 40 H 11.148399 10.234054 12.384018 11.564565 12.581111 41 H 11.224398 9.493881 12.157800 10.573597 11.867259 42 H 9.172643 8.482636 10.281991 9.669580 10.513897 43 H 2.926503 4.321254 4.262383 5.322704 5.304154 44 H 9.613589 8.111277 10.314252 8.924487 10.002715 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320113 3.263546 0.000000 34 H 9.958551 2.611847 1.780343 0.000000 35 H 8.257379 3.059554 4.242079 4.737528 0.000000 36 H 9.989877 2.501011 4.711164 4.534437 1.776647 37 H 9.054081 2.479002 4.849968 4.878903 1.774639 38 H 8.686669 4.034336 2.585394 3.458180 3.474121 39 H 10.530978 4.299392 4.528267 4.585510 3.528668 40 H 13.938360 4.494635 6.149186 4.652191 6.463434 41 H 13.012008 5.787589 6.604602 6.125175 5.557270 42 H 11.782137 4.908995 3.592251 2.550535 6.832425 43 H 6.639448 5.148674 4.663679 5.376073 5.918424 44 H 10.974707 6.969645 4.762682 5.188529 7.113230 45 H 4.582565 6.843811 5.922746 7.083113 6.687627 46 H 4.600573 5.566153 4.424406 5.963654 3.823744 47 H 2.673618 8.956550 7.701469 9.117133 8.181558 48 H 2.675608 8.044569 6.640897 8.301124 6.083974 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812332 0.000000 39 H 3.136412 4.685593 2.431614 0.000000 40 H 4.968747 6.161690 6.061823 4.950633 0.000000 41 H 4.505108 6.273838 4.788154 2.502344 4.298725 42 H 6.416400 7.182861 4.510511 5.360229 4.660076 43 H 6.816808 5.595011 6.660501 8.341611 9.345367 44 H 7.260889 8.336729 3.672703 4.689568 7.132979 45 H 7.995259 6.722445 7.465101 9.317534 11.187421 46 H 5.528253 4.943727 4.332735 5.999781 9.475925 47 H 9.728066 8.523233 8.816525 10.754366 13.287977 48 H 7.844832 7.220461 6.403036 8.068137 11.905867 41 42 43 44 45 41 H 0.000000 42 H 6.240055 0.000000 43 H 10.480484 7.601257 0.000000 44 H 5.831100 4.164493 9.289952 0.000000 45 H 11.663240 9.220878 2.266876 10.095237 0.000000 46 H 8.473797 7.927230 4.788886 7.358920 4.295807 47 H 13.209496 11.097341 4.713986 11.244231 2.455382 48 H 10.516985 10.071807 6.344086 8.886117 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740818 0.0626769 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5712531337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000004 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1307 823. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000521 -0.000002162 -0.000001088 2 9 0.000000188 -0.000001129 -0.000000197 3 9 -0.000000129 0.000000406 -0.000000086 4 8 0.000000083 0.000000481 0.000000281 5 7 -0.000000086 -0.000000056 0.000001688 6 7 0.000000089 -0.000000398 -0.000000755 7 7 -0.000000493 -0.000000357 0.000000942 8 7 -0.000000679 -0.000001410 0.000002107 9 7 -0.000000300 0.000001223 0.000000032 10 6 -0.000000246 -0.000000099 0.000000037 11 6 0.000000040 -0.000000294 -0.000000865 12 6 0.000000061 -0.000000659 0.000000570 13 6 -0.000000063 0.000000123 -0.000000099 14 6 -0.000000034 0.000000513 -0.000001173 15 6 -0.000000005 0.000000278 -0.000000485 16 6 0.000000063 -0.000000397 -0.000000356 17 6 -0.000000009 0.000000779 0.000000307 18 6 0.000000180 -0.000000847 -0.000000689 19 6 0.000000067 -0.000000368 -0.000000184 20 6 -0.000000125 0.000000907 0.000000094 21 6 -0.000000030 -0.000000637 0.000001758 22 6 0.000000029 -0.000000518 -0.000000557 23 6 0.000000053 0.000000296 0.000000196 24 6 0.000000051 -0.000000168 -0.000000555 25 6 0.000000565 0.000000744 0.000002839 26 6 0.000000306 -0.000000365 -0.000000520 27 6 -0.000000052 0.000000626 -0.000000518 28 6 0.000000037 -0.000000058 -0.000000630 29 6 -0.000000022 0.000000987 -0.000000089 30 6 -0.000000045 0.000000602 -0.000000237 31 6 -0.000000065 0.000001009 -0.000000180 32 1 0.000000237 -0.000000642 -0.000000961 33 1 0.000000057 -0.000000614 0.000000584 34 1 0.000000099 -0.000001052 0.000000407 35 1 -0.000000011 0.000000900 -0.000001078 36 1 0.000000053 0.000000671 -0.000001221 37 1 0.000000110 0.000000305 -0.000001794 38 1 -0.000000255 0.000000834 0.000000810 39 1 -0.000000211 0.000001192 0.000000240 40 1 0.000000160 -0.000000802 -0.000000282 41 1 -0.000000221 0.000001423 0.000000180 42 1 0.000000155 -0.000001278 0.000001409 43 1 0.000000258 -0.000001519 -0.000000891 44 1 -0.000000330 0.000000474 0.000002613 45 1 0.000000215 -0.000000946 -0.000000814 46 1 -0.000000110 0.000000867 -0.000000233 47 1 0.000000085 -0.000000359 -0.000000552 48 1 -0.000000243 0.000001493 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 RMS 0.000000751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000111 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= -5.91D-12 DEPred=-4.59D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16004 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.41107904D-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: 0.45577 0.54423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.811765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730750 2.573138 2 9 0 -3.567917 -1.090226 1.752935 3 9 0 -7.014348 -1.105429 -1.411753 4 8 0 -0.869917 0.259110 -1.274028 5 7 0 -2.106303 2.040718 0.703472 6 7 0 1.543500 -1.027871 0.242237 7 7 0 -1.797455 2.734070 -0.414100 8 7 0 -3.462427 3.760859 0.708578 9 7 0 8.630851 0.988217 -1.660693 10 6 0 -1.555182 -0.221019 -0.146505 11 6 0 -0.890260 -1.574981 0.260695 12 6 0 -1.417048 0.802585 1.005371 13 6 0 -3.035683 -0.462144 -0.472676 14 6 0 -0.804280 -2.529812 -0.933107 15 6 0 0.472515 -1.397059 0.874961 16 6 0 -3.968320 -0.881651 0.476793 17 6 0 -3.517374 -0.273639 -1.770356 18 6 0 2.644711 -0.978640 1.067319 19 6 0 -5.305812 -1.104431 0.193781 20 6 0 -4.851175 -0.484639 -2.105995 21 6 0 -3.101085 2.664949 1.355255 22 6 0 2.396622 -1.327558 2.372471 23 6 0 -5.725535 -0.896832 -1.112143 24 6 0 3.938125 -0.566814 0.502325 25 6 0 -2.640835 3.753587 -0.366404 26 6 0 5.121918 -0.609028 1.254140 27 6 0 3.997742 -0.117052 -0.824953 28 6 0 6.328523 -0.209974 0.703440 29 6 0 5.199907 0.283688 -1.386334 30 6 0 6.375430 0.240850 -0.624066 31 6 0 7.618760 0.652844 -1.196234 32 1 0 -1.537152 -2.017062 1.025095 33 1 0 -0.355837 1.022710 1.147669 34 1 0 -1.831617 0.413293 1.935264 35 1 0 -0.144043 -2.117026 -1.697059 36 1 0 -1.793263 -2.690977 -1.369753 37 1 0 -0.407325 -3.496459 -0.612075 38 1 0 -1.048423 1.217784 -1.335579 39 1 0 -2.809545 0.040305 -2.529204 40 1 0 -5.992640 -1.428032 0.966603 41 1 0 -5.212718 -0.335089 -3.117052 42 1 0 -3.517940 2.295167 2.281801 43 1 0 3.079461 -1.364560 3.209121 44 1 0 -2.653851 4.514877 -1.134226 45 1 0 5.107772 -0.963887 2.279541 46 1 0 3.082822 -0.086425 -1.406053 47 1 0 7.238783 -0.247499 1.292387 48 1 0 5.236059 0.631766 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083351 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716562 3.127293 4.790621 7 N 5.942572 4.738756 6.553856 2.779430 1.350959 8 N 7.164033 4.963349 6.386917 4.786866 2.190430 9 N 9.355743 12.836771 15.786626 9.536545 11.044615 10 C 3.867718 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680113 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917428 14 C 3.915046 4.113990 6.389281 2.810448 5.026271 15 C 1.751724 4.146091 7.833723 3.027073 4.300933 16 C 5.226469 1.353649 3.590956 3.737221 3.472569 17 C 6.256464 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400743 5.641015 19 C 6.530438 2.334832 2.344533 4.867328 4.515374 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965358 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146333 5.865763 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191806 6.585955 25 C 7.083214 5.367830 6.620453 4.021355 2.089085 26 C 4.708440 8.717430 12.435528 6.561051 7.718263 27 C 4.974109 8.051817 11.071917 4.902782 6.652174 28 C 6.082934 9.990786 13.539131 7.479836 8.729943 29 C 6.292519 9.413680 12.293019 6.070912 7.799689 30 C 6.769715 10.309803 13.480321 7.274464 8.771641 31 C 8.195133 11.699471 14.739939 8.498159 10.005595 32 H 2.771163 2.347931 6.063743 3.303352 4.110104 33 H 3.289656 3.892082 7.444151 2.590749 2.073110 34 H 3.410943 2.304029 6.353719 3.353833 2.059436 35 H 4.378511 4.967865 6.950239 2.520291 5.186506 36 H 4.785718 3.932299 5.456689 3.092692 5.175442 37 H 3.819357 4.623047 7.071722 3.841415 5.939488 38 H 5.213690 4.605830 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215849 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869577 3.426818 6.118109 4.878676 2.132741 43 H 2.448619 6.810534 11.104261 6.191326 6.690766 44 H 8.018338 6.370902 7.118904 4.616656 3.130240 45 H 4.440944 8.692574 12.672469 7.060902 7.972109 46 H 4.900066 7.430958 10.148460 3.970009 5.991816 47 H 6.784564 10.849288 14.532727 8.520220 9.639160 48 H 7.115454 9.891030 12.413434 6.222514 8.099969 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646669 12.631245 0.000000 10 C 3.225518 2.977055 4.497122 10.368717 0.000000 11 C 2.494566 4.454915 5.940357 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397241 1.547147 13 C 4.669054 3.428180 4.405818 11.816215 1.535060 14 C 3.024786 5.381841 7.023775 10.095920 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518747 4.310428 4.675742 12.915276 2.578405 17 C 5.498349 3.720734 4.735537 12.214076 2.547520 18 C 1.376898 5.975923 7.738778 6.866181 4.436943 19 C 6.849912 5.235664 5.228206 14.214388 3.868260 20 C 6.833826 4.748453 5.279650 13.569548 3.843523 21 C 6.037209 2.198828 1.322792 12.228887 3.601931 22 C 2.314201 6.469318 7.936560 7.777843 4.815228 23 C 7.395295 5.394490 5.489150 14.490001 4.333707 24 C 2.452437 6.680759 8.575516 5.396151 5.542290 25 C 6.382903 1.324001 1.353016 11.677900 4.126074 26 C 3.742252 7.863654 9.648033 4.833223 6.833449 27 C 2.826975 6.471631 8.546580 4.835884 5.595183 28 C 4.876280 8.714804 10.565521 3.510769 7.929397 29 C 4.212094 7.477478 9.566368 3.513262 6.886446 30 C 5.070274 8.547296 10.533273 2.592311 7.958392 31 C 6.465507 9.675140 11.665366 1.162981 9.275062 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938056 2.728761 4.164272 9.415340 2.158745 34 H 4.041622 3.302527 3.920523 11.078117 2.193748 35 H 2.791940 5.283264 7.165772 9.308201 2.826725 36 H 4.061825 5.508577 6.980814 11.058176 2.766534 37 H 3.260290 6.386794 7.984137 10.143990 3.501833 38 H 3.774989 1.925953 4.058722 9.687453 1.934130 39 H 5.269809 3.571324 4.975139 11.512407 2.705360 40 H 7.581441 6.068691 5.778681 15.052822 4.731482 41 H 7.577021 5.328199 5.871606 13.982722 4.713250 42 H 6.389099 3.228093 2.150899 12.839178 4.010022 43 H 3.357817 7.328766 8.678648 7.750392 5.835052 44 H 7.087627 2.103157 2.149015 11.834652 4.960986 45 H 4.105939 8.283281 9.911582 5.634558 7.129692 46 H 2.443909 5.723309 7.881215 5.656882 4.807875 47 H 5.843633 9.667235 11.442188 3.490778 8.910945 48 H 4.841600 7.608329 9.757090 3.495431 7.210161 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741194 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431501 22 C 3.914640 4.577177 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550333 7.042413 5.329562 3.583102 25 C 5.643705 3.476756 4.235514 6.570782 6.145168 26 C 6.169788 6.694223 8.339660 6.602521 4.730932 27 C 5.215050 5.789281 7.050692 5.375176 4.117687 28 C 7.360033 7.817308 9.441143 7.677031 5.977576 29 C 6.577042 7.055041 8.319614 6.646161 5.503326 30 C 7.541239 7.980810 9.438546 7.701968 6.306681 31 C 8.915675 9.301361 10.737033 9.008115 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401563 5.615644 43 H 4.949361 5.456338 7.194788 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358109 6.878750 8.610592 6.908371 4.862724 46 H 4.558424 5.182098 6.200682 4.615558 3.706007 47 H 8.301080 8.724017 10.427184 8.651742 6.875908 48 H 7.039289 7.481985 8.566461 6.976542 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310225 6.809759 4.518636 4.996296 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894755 4.354073 7.237854 5.569223 5.086682 26 C 9.127488 9.159554 2.511587 10.493205 10.524665 27 C 8.107854 7.575967 2.480669 9.411103 8.948716 28 C 10.321216 10.152113 3.780704 11.679793 11.530569 29 C 9.427918 8.743515 3.760705 10.714185 10.106062 30 C 10.462556 9.972273 4.273897 11.786860 11.347207 31 C 11.807376 11.189345 5.703207 13.117344 12.554712 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607651 5.471461 5.750348 34 H 2.893013 4.128593 4.767423 4.172084 5.124041 35 H 4.569122 3.844842 4.088380 5.589677 4.998901 36 H 3.378501 2.996092 5.344813 4.159299 3.841980 37 H 4.550114 4.626077 4.298220 5.510569 5.572312 38 H 4.027173 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681450 4.797786 7.083153 4.371909 5.362611 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943569 6.353985 5.546866 45 H 9.253762 9.553598 2.745244 10.621340 10.892347 46 H 7.341397 6.612893 2.665625 8.600290 7.974761 47 H 11.254622 11.183738 4.657329 12.621733 12.560746 48 H 9.765423 8.823586 4.628496 10.997369 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065774 8.848587 0.000000 24 C 7.792449 2.540159 9.803150 0.000000 25 C 2.088318 7.661295 5.630088 7.918540 0.000000 26 C 8.851380 3.032192 11.106276 1.402987 9.050906 27 C 7.930080 3.775239 9.758722 1.402678 7.698235 28 C 9.879653 4.415258 12.209358 2.425239 9.864267 29 C 9.060528 4.958138 10.992456 2.425382 8.634679 30 C 9.979894 5.222073 12.164123 2.803842 9.679811 31 C 11.201505 6.627848 13.434238 4.233171 10.750000 32 H 4.947334 4.214904 4.833762 5.688160 6.037779 33 H 3.205686 3.820985 6.133926 4.623977 3.869279 34 H 2.649134 4.593442 5.115243 6.025267 4.136432 35 H 6.397499 4.862028 5.743175 4.889227 6.516801 36 H 6.149960 5.780855 4.329906 6.392617 6.577043 37 H 7.006402 4.633979 5.940664 5.357952 7.590262 38 H 3.680800 5.665398 5.137791 5.606099 3.147280 39 H 4.697102 7.280223 3.374801 7.422252 4.300538 40 H 5.026394 8.506837 2.162106 9.978846 6.313531 41 H 5.784526 9.435142 2.144341 9.843349 5.558589 42 H 1.081201 6.936454 5.155695 8.182321 3.147903 43 H 7.607425 1.080565 9.819371 2.949652 8.467679 44 H 3.133651 8.481641 6.222726 8.482690 1.081334 45 H 9.022642 2.737010 11.352028 2.164310 9.449682 46 H 7.309964 4.035904 8.850441 2.145746 6.970424 47 H 10.742400 5.077365 13.201399 3.408886 10.787359 48 H 9.372489 5.899546 11.143881 3.409092 8.716701 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716616 4.913648 6.811572 6.150903 7.004306 34 H 7.061212 6.471591 8.276094 7.777669 8.598577 35 H 6.222056 4.681329 7.161937 5.866666 7.015299 36 H 7.683687 6.360631 8.741676 7.599561 8.710866 37 H 6.510956 5.556107 7.609416 6.806617 7.744248 38 H 6.936642 5.244646 7.785591 6.317970 7.521585 39 H 8.811551 7.019145 9.696232 8.094239 9.382619 40 H 11.148402 10.234065 12.384021 11.564575 12.581119 41 H 11.224396 9.493884 12.157798 10.573600 11.867259 42 H 9.172654 8.482700 10.282013 9.669649 10.513945 43 H 2.926501 4.321258 4.262383 5.322707 5.304156 44 H 9.613598 8.111356 10.314275 8.924574 10.002773 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320148 3.263548 0.000000 34 H 9.958578 2.611847 1.780343 0.000000 35 H 8.257367 3.059554 4.242084 4.737530 0.000000 36 H 9.989865 2.501010 4.711166 4.534435 1.776647 37 H 9.054059 2.479002 4.849973 4.878904 1.774639 38 H 8.686693 4.034336 2.585392 3.458180 3.474123 39 H 10.530981 4.299394 4.528267 4.585514 3.528660 40 H 13.938369 4.494637 6.149185 4.652193 6.463428 41 H 13.012008 5.787590 6.604601 6.125179 5.557260 42 H 11.782191 4.908987 3.592255 2.550534 6.832419 43 H 6.639451 5.148674 4.663680 5.376073 5.918428 44 H 10.974774 6.969642 4.762682 5.188528 7.113230 45 H 4.582564 6.843816 5.922729 7.083097 6.687648 46 H 4.600573 5.566148 4.424483 5.963709 3.823700 47 H 2.673619 8.956552 7.701469 9.117131 8.181567 48 H 2.675608 8.044564 6.640964 8.301175 6.083938 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136409 4.685589 2.431614 0.000000 40 H 4.968739 6.161685 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788153 2.502344 4.298725 42 H 6.416385 7.182853 4.510510 5.360223 4.660054 43 H 6.816810 5.595016 6.660498 8.341607 9.345370 44 H 7.260883 8.336727 3.672705 4.689562 7.132963 45 H 7.995277 6.722474 7.465087 9.317528 11.187421 46 H 5.528220 4.943668 4.332796 5.999793 9.475939 47 H 9.728074 8.523244 8.816521 10.754361 13.287978 48 H 7.844801 7.220410 6.403089 8.068148 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480482 7.601265 0.000000 44 H 5.831086 4.164493 9.289957 0.000000 45 H 11.663237 9.220864 2.266870 10.095219 0.000000 46 H 8.473803 7.927314 4.788890 7.359027 4.295808 47 H 13.209492 11.097350 4.713985 11.244237 2.455381 48 H 10.516989 10.071895 6.344091 8.886235 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707068708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3061 1660. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000236 -0.000001184 -0.000000922 2 9 0.000000161 -0.000001109 -0.000000303 3 9 -0.000000023 0.000000422 -0.000000037 4 8 -0.000000095 0.000000624 0.000000243 5 7 0.000000046 -0.000000639 0.000001263 6 7 0.000000048 0.000000040 -0.000000609 7 7 -0.000000112 0.000000229 0.000001721 8 7 0.000000049 -0.000000422 0.000002249 9 7 -0.000000161 0.000001292 -0.000000036 10 6 0.000000043 0.000000005 0.000000037 11 6 0.000000102 -0.000000173 -0.000000698 12 6 0.000000036 -0.000000651 0.000000584 13 6 0.000000014 0.000000103 0.000000043 14 6 0.000000051 0.000000433 -0.000001253 15 6 0.000000101 -0.000000617 -0.000000738 16 6 0.000000046 -0.000000465 -0.000000051 17 6 -0.000000157 0.000000776 0.000000089 18 6 0.000000149 -0.000000418 -0.000000584 19 6 0.000000060 -0.000000356 -0.000000174 20 6 -0.000000152 0.000000884 0.000000142 21 6 -0.000000112 -0.000000838 0.000001638 22 6 0.000000243 -0.000001281 -0.000000883 23 6 -0.000000055 0.000000322 -0.000000054 24 6 0.000000038 -0.000000084 -0.000000521 25 6 -0.000000453 0.000000034 0.000002223 26 6 0.000000106 -0.000000454 -0.000000641 27 6 -0.000000058 0.000000628 -0.000000292 28 6 0.000000046 -0.000000111 -0.000000459 29 6 -0.000000160 0.000000975 -0.000000190 30 6 -0.000000071 0.000000622 -0.000000266 31 6 -0.000000051 0.000000999 -0.000000172 32 1 0.000000162 -0.000000614 -0.000000916 33 1 0.000000043 -0.000000641 0.000000624 34 1 0.000000110 -0.000001135 0.000000404 35 1 -0.000000016 0.000000896 -0.000001084 36 1 0.000000017 0.000000634 -0.000001268 37 1 0.000000117 0.000000296 -0.000001787 38 1 -0.000000166 0.000000644 0.000000775 39 1 -0.000000166 0.000001217 0.000000264 40 1 0.000000133 -0.000000803 -0.000000286 41 1 -0.000000202 0.000001411 0.000000247 42 1 0.000000045 -0.000001414 0.000001555 43 1 0.000000284 -0.000001591 -0.000000912 44 1 -0.000000280 0.000000446 0.000002673 45 1 0.000000204 -0.000000995 -0.000000827 46 1 -0.000000104 0.000000892 -0.000000221 47 1 0.000000109 -0.000000366 -0.000000592 48 1 -0.000000202 0.000001537 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000723 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 0.000000027 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.59D-11 DEPred=-5.81D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.45069679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 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D85 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 0.00000 0.00000 -3.13463 D87 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04037 0.00000 0.00000 0.00002 0.00002 -3.04035 D90 0.10197 0.00000 0.00000 0.00002 0.00002 0.10199 D91 0.10662 0.00000 0.00000 0.00002 0.00002 0.10663 D92 -3.03423 0.00000 0.00000 0.00002 0.00002 -3.03422 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13689 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.694083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730759 2.573138 2 9 0 -3.567915 -1.090219 1.752939 3 9 0 -7.014353 -1.105425 -1.411741 4 8 0 -0.869918 0.259097 -1.274036 5 7 0 -2.106293 2.040718 0.703461 6 7 0 1.543497 -1.027873 0.242238 7 7 0 -1.797444 2.734064 -0.414114 8 7 0 -3.462404 3.760868 0.708567 9 7 0 8.630841 0.988245 -1.660683 10 6 0 -1.555182 -0.221026 -0.146508 11 6 0 -0.890262 -1.574987 0.260696 12 6 0 -1.417042 0.802582 1.005363 13 6 0 -3.035684 -0.462147 -0.472675 14 6 0 -0.804284 -2.529822 -0.933103 15 6 0 0.472513 -1.397066 0.874961 16 6 0 -3.968321 -0.881648 0.476797 17 6 0 -3.517377 -0.273646 -1.770356 18 6 0 2.644708 -0.978645 1.067319 19 6 0 -5.305814 -1.104425 0.193789 20 6 0 -4.851180 -0.484643 -2.105991 21 6 0 -3.101067 2.664957 1.355245 22 6 0 2.396621 -1.327569 2.372470 23 6 0 -5.725539 -0.896830 -1.112135 24 6 0 3.938121 -0.566813 0.502327 25 6 0 -2.640818 3.753585 -0.366420 26 6 0 5.121918 -0.609047 1.254135 27 6 0 3.997733 -0.117025 -0.824942 28 6 0 6.328521 -0.209987 0.703437 29 6 0 5.199896 0.283721 -1.386321 30 6 0 6.375423 0.240864 -0.624060 31 6 0 7.618751 0.652865 -1.196226 32 1 0 -1.537155 -2.017064 1.025097 33 1 0 -0.355830 1.022704 1.147659 34 1 0 -1.831611 0.413295 1.935258 35 1 0 -0.144045 -2.117040 -1.697056 36 1 0 -1.793266 -2.690987 -1.369749 37 1 0 -0.407332 -3.496469 -0.612067 38 1 0 -1.048421 1.217772 -1.335589 39 1 0 -2.809549 0.040293 -2.529205 40 1 0 -5.992642 -1.428021 0.966613 41 1 0 -5.212724 -0.335096 -3.117047 42 1 0 -3.517921 2.295182 2.281795 43 1 0 3.079461 -1.364573 3.209120 44 1 0 -2.653832 4.514873 -1.134244 45 1 0 5.107775 -0.963929 2.279529 46 1 0 3.082810 -0.086384 -1.406037 47 1 0 7.238784 -0.247527 1.292379 48 1 0 5.236045 0.631820 -2.413249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083354 3.611165 6.201721 2.934840 0.000000 6 N 2.562674 5.330351 8.716562 3.127291 4.790610 7 N 5.942576 4.738758 6.553859 2.779429 1.350959 8 N 7.164035 4.963356 6.386928 4.786867 2.190430 9 N 9.355743 12.836763 15.786625 9.536539 11.044588 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391586 3.840325 12 C 3.680116 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915043 4.113992 6.389285 2.810447 5.026271 15 C 1.751724 4.146089 7.833723 3.027075 4.300931 16 C 5.226468 1.353649 3.590956 3.737221 3.472571 17 C 6.256465 3.617036 3.612382 2.745758 3.669769 18 C 2.539317 6.251337 9.972927 4.400744 5.641006 19 C 6.530437 2.334832 2.344533 4.867327 4.515376 20 C 7.399081 4.111548 2.355137 4.134700 4.669569 21 C 5.965360 3.804926 6.098016 4.204677 1.343158 22 C 1.713465 6.001320 10.145739 5.146337 5.865763 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627487 11.131507 5.191804 6.585941 25 C 7.083218 5.367833 6.620459 4.021356 2.089085 26 C 4.708440 8.717427 12.435528 6.561053 7.718259 27 C 4.974109 8.051808 11.071915 4.902772 6.652143 28 C 6.082934 9.990782 13.539131 7.479837 8.729935 29 C 6.292519 9.413670 12.293017 6.070903 7.799655 30 C 6.769715 10.309795 13.480320 7.274460 8.771618 31 C 8.195133 11.699463 14.739938 8.498154 10.005570 32 H 2.771162 2.347931 6.063742 3.303351 4.110105 33 H 3.289659 3.892082 7.444152 2.590750 2.073110 34 H 3.410946 2.304029 6.353718 3.353833 2.059437 35 H 4.378508 4.967868 6.950244 2.520291 5.186506 36 H 4.785717 3.932304 5.456694 3.092690 5.175443 37 H 3.819352 4.623049 7.071726 3.841415 5.939488 38 H 5.213694 4.605831 6.402764 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320667 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215851 41 H 8.354730 5.195418 2.597564 4.754968 5.467237 42 H 5.869578 3.426825 6.118118 4.878677 2.132741 43 H 2.448619 6.810531 11.104260 6.191331 6.690767 44 H 8.018341 6.370905 7.118911 4.616656 3.130240 45 H 4.440944 8.692574 12.672469 7.060908 7.972118 46 H 4.900065 7.430946 10.148457 3.969992 5.991772 47 H 6.784564 10.849285 14.532728 8.520223 9.639157 48 H 7.115453 9.891018 12.413431 6.222500 8.099925 6 7 8 9 10 6 N 0.000000 7 N 5.073939 0.000000 8 N 6.943238 2.255401 0.000000 9 N 7.610275 10.646640 12.631207 0.000000 10 C 3.225514 2.977055 4.497125 10.368709 0.000000 11 C 2.494566 4.454915 5.940358 10.045560 1.562417 12 C 3.563386 2.426982 3.608746 10.397223 1.547147 13 C 4.669052 3.428182 4.405824 11.816210 1.535060 14 C 3.024790 5.381841 7.023779 10.095928 2.552082 15 C 1.297555 4.886783 6.489649 8.870035 2.556954 16 C 5.518744 4.310430 4.675749 12.915271 2.578405 17 C 5.498349 3.720736 4.735545 12.214074 2.547520 18 C 1.376898 5.975915 7.738767 6.866181 4.436941 19 C 6.849910 5.235667 5.228216 14.214383 3.868260 20 C 6.833825 4.748455 5.279659 13.569547 3.843523 21 C 6.037198 2.198828 1.322792 12.228854 3.601933 22 C 2.314201 6.469319 7.936557 7.777842 4.815230 23 C 7.395294 5.394493 5.489161 14.489999 4.333708 24 C 2.452437 6.680745 8.575497 5.396151 5.542286 25 C 6.382892 1.324001 1.353016 11.677865 4.126075 26 C 3.742252 7.863651 9.648025 4.833224 6.833449 27 C 2.826976 6.471596 8.546541 4.835885 5.595172 28 C 4.876279 8.714795 10.565507 3.510769 7.929395 29 C 4.212095 7.477442 9.566324 3.513262 6.886435 30 C 5.070274 8.547273 10.533241 2.592311 7.958385 31 C 6.465507 9.675113 11.665330 1.162981 9.275055 32 H 3.328932 4.971147 6.098466 10.937708 2.144467 33 H 2.938043 2.728762 4.164271 9.415319 2.158745 34 H 4.041613 3.302527 3.920523 11.078099 2.193747 35 H 2.791943 5.283263 7.165775 9.308209 2.826725 36 H 4.061827 5.508578 6.980821 11.058183 2.766534 37 H 3.260297 6.386794 7.984140 10.144004 3.501833 38 H 3.774983 1.925952 4.058722 9.687440 1.934130 39 H 5.269809 3.571325 4.975145 11.512405 2.705359 40 H 7.581439 6.068694 5.778690 15.052816 4.731482 41 H 7.577022 5.328201 5.871615 13.982722 4.713250 42 H 6.389087 3.228093 2.150899 12.839145 4.010025 43 H 3.357817 7.328768 8.678646 7.750391 5.835054 44 H 7.087616 2.103157 2.149015 11.834614 4.960986 45 H 4.105937 8.283290 9.911589 5.634558 7.129695 46 H 2.443911 5.723261 7.881163 5.656883 4.807860 47 H 5.843632 9.667234 11.442181 3.490778 8.910945 48 H 4.841601 7.608280 9.757033 3.495431 7.210147 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836069 4.488340 17 C 3.566566 3.643390 1.396974 3.626596 4.917214 18 C 3.674545 4.435586 5.908063 4.278246 2.220476 19 C 4.441059 4.406572 2.451568 4.854422 5.825692 20 C 4.741195 4.809447 2.442182 4.683566 6.169303 21 C 4.905387 2.535113 3.622755 6.123519 5.431498 22 C 3.914640 4.577177 6.193040 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550321 7.042410 5.329566 3.583102 25 C 5.643705 3.476756 4.235518 6.570784 6.145166 26 C 6.169787 6.694220 8.339660 6.602519 4.730932 27 C 5.215051 5.789256 7.050685 5.375189 4.117688 28 C 7.360033 7.817302 9.441142 7.677031 5.977576 29 C 6.577043 7.055016 8.319607 6.646173 5.503326 30 C 7.541239 7.980794 9.438542 7.701974 6.306682 31 C 8.915675 9.301343 10.737028 9.008122 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764700 1.090007 2.830960 4.236135 3.116187 35 H 2.164129 4.177055 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746618 39 H 3.751845 3.874704 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633999 6.465878 41 H 5.624069 5.718022 3.427586 5.387093 7.027505 42 H 5.095845 2.875904 3.927152 6.401567 5.615642 43 H 4.949361 5.456339 7.194788 5.796489 3.499361 44 H 6.491720 4.459671 5.035297 7.286220 6.982976 45 H 6.358107 6.878757 8.610594 6.908362 4.862723 46 H 4.558426 5.182064 6.200672 4.615578 3.706008 47 H 8.301079 8.724015 10.427184 8.651739 6.875908 48 H 7.039291 7.481954 8.566451 6.976559 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755291 4.310230 6.809748 4.518643 4.996302 22 C 6.656193 7.297200 1.373577 8.007743 8.561411 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912749 7.799711 1.470285 9.264694 9.168527 25 C 4.894759 4.354077 7.237845 5.569228 5.086687 26 C 9.127486 9.159555 2.511587 10.493204 10.524666 27 C 8.107847 7.575963 2.480669 9.411097 8.948714 28 C 10.321214 10.152114 3.780704 11.679791 11.530570 29 C 9.427911 8.743512 3.760705 10.714180 10.106060 30 C 10.462550 9.972272 4.273897 11.786856 11.347206 31 C 11.807370 11.189343 5.703207 13.117340 12.554712 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607642 5.471462 5.750349 34 H 2.893012 4.128592 4.767416 4.172083 5.124040 35 H 4.569126 3.844846 4.088381 5.589681 4.998906 36 H 3.378506 2.996094 5.344814 4.159305 3.841984 37 H 4.550116 4.626079 4.298224 5.510572 5.572315 38 H 4.027173 2.917035 4.923151 5.084977 4.237064 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649618 1.083376 3.410835 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681457 4.797791 7.083141 4.371917 5.362618 43 H 7.574300 8.336879 2.219292 8.914747 9.587478 44 H 5.783232 4.907164 7.943560 6.353990 5.546872 45 H 9.253763 9.553601 2.745244 10.621341 10.892349 46 H 7.341387 6.612886 2.665625 8.600283 7.974757 47 H 11.254621 11.183739 4.657329 12.621732 12.560747 48 H 9.765413 8.823580 4.628496 10.997362 10.153472 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065782 8.848587 0.000000 24 C 7.792431 2.540159 9.803149 0.000000 25 C 2.088318 7.661295 5.630093 7.918523 0.000000 26 C 8.851373 3.032193 11.106276 1.402987 9.050902 27 C 7.930045 3.775238 9.758719 1.402678 7.698197 28 C 9.879640 4.415258 12.209358 2.425239 9.864256 29 C 9.060489 4.958137 10.992453 2.425382 8.634637 30 C 9.979867 5.222073 12.164121 2.803842 9.679783 31 C 11.201475 6.627848 13.434237 4.233171 10.749968 32 H 4.947337 4.214904 4.833761 5.688161 6.037780 33 H 3.205685 3.820985 6.133927 4.623963 3.869279 34 H 2.649135 4.593442 5.115242 6.025257 4.136433 35 H 6.397501 4.862025 5.743180 4.889230 6.516802 36 H 6.149965 5.780854 4.329911 6.392620 6.577045 37 H 7.006405 4.633977 5.940667 5.357959 7.590263 38 H 3.680800 5.665401 5.137792 5.606093 3.147279 39 H 4.697105 7.280225 3.374801 7.422252 4.300540 40 H 5.026401 8.506835 2.162106 9.978842 6.313536 41 H 5.784532 9.435143 2.144341 9.843350 5.558594 42 H 1.081201 6.936450 5.155703 8.182303 3.147903 43 H 7.607423 1.080565 9.819371 2.949651 8.467680 44 H 3.133651 8.481641 6.222732 8.482673 1.081334 45 H 9.022649 2.737011 11.352029 2.164309 9.449692 46 H 7.309918 4.035903 8.850436 2.145746 6.970372 47 H 10.742394 5.077365 13.201400 3.408886 10.787356 48 H 9.372440 5.899546 11.143876 3.409092 8.716645 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137409 8.076996 7.516410 8.392071 33 H 5.716613 4.913618 6.811564 6.150873 7.004286 34 H 7.061209 6.471569 8.276087 7.777646 8.598561 35 H 6.222052 4.681342 7.161936 5.866679 7.015304 36 H 7.683685 6.360642 8.741676 7.599572 8.710872 37 H 6.510954 5.556127 7.609417 6.806637 7.744260 38 H 6.936643 5.244627 7.785589 6.317950 7.521575 39 H 8.811554 7.019142 9.696234 8.094236 9.382618 40 H 11.148400 10.234059 12.384019 11.564570 12.581115 41 H 11.224398 9.493883 12.157800 10.573600 11.867260 42 H 9.172647 8.482665 10.281999 9.669612 10.513918 43 H 2.926502 4.321256 4.262383 5.322706 5.304155 44 H 9.613594 8.111317 10.314264 8.924530 10.002744 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320127 3.263548 0.000000 34 H 9.958561 2.611847 1.780343 0.000000 35 H 8.257374 3.059554 4.242081 4.737529 0.000000 36 H 9.989872 2.501011 4.711164 4.534436 1.776647 37 H 9.054072 2.479001 4.849971 4.878903 1.774639 38 H 8.686681 4.034336 2.585393 3.458180 3.474122 39 H 10.530980 4.299392 4.528267 4.585513 3.528664 40 H 13.938364 4.494636 6.149186 4.652192 6.463433 41 H 13.012009 5.787589 6.604602 6.125178 5.557266 42 H 11.782161 4.908990 3.592254 2.550534 6.832422 43 H 6.639449 5.148674 4.663682 5.376073 5.918425 44 H 10.974740 6.969643 4.762682 5.188529 7.113231 45 H 4.582565 6.843814 5.922737 7.083103 6.687638 46 H 4.600573 5.566150 4.424442 5.963679 3.823722 47 H 2.673619 8.956552 7.701466 9.117129 8.181563 48 H 2.675608 8.044566 6.640927 8.301146 6.083957 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136409 4.685590 2.431614 0.000000 40 H 4.968745 6.161688 6.061821 4.950633 0.000000 41 H 4.505104 6.273834 4.788153 2.502344 4.298725 42 H 6.416392 7.182856 4.510511 5.360227 4.660063 43 H 6.816809 5.595013 6.660502 8.341610 9.345368 44 H 7.260885 8.336728 3.672704 4.689565 7.132968 45 H 7.995269 6.722461 7.465095 9.317532 11.187420 46 H 5.528236 4.943699 4.332766 5.999788 9.475932 47 H 9.728071 8.523241 8.816523 10.754364 13.287977 48 H 7.844817 7.220438 6.403062 8.068143 11.905873 41 42 43 44 45 41 H 0.000000 42 H 6.240049 0.000000 43 H 10.480483 7.601261 0.000000 44 H 5.831092 4.164493 9.289958 0.000000 45 H 11.663239 9.220869 2.266873 10.095229 0.000000 46 H 8.473801 7.927270 4.788888 7.358974 4.295808 47 H 13.209495 11.097343 4.713985 11.244234 2.455381 48 H 10.516988 10.071848 6.344089 8.886175 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709848947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1330 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000343 -0.000001600 -0.000000926 2 9 0.000000171 -0.000001116 -0.000000263 3 9 -0.000000101 0.000000410 -0.000000071 4 8 -0.000000049 0.000000584 0.000000280 5 7 -0.000000080 -0.000000308 0.000001397 6 7 0.000000078 -0.000000182 -0.000000626 7 7 -0.000000240 -0.000000035 0.000001462 8 7 -0.000000285 -0.000000822 0.000002236 9 7 -0.000000249 0.000001246 0.000000005 10 6 -0.000000096 -0.000000023 0.000000022 11 6 0.000000064 -0.000000219 -0.000000769 12 6 0.000000045 -0.000000622 0.000000576 13 6 -0.000000051 0.000000089 0.000000012 14 6 0.000000013 0.000000474 -0.000001211 15 6 0.000000125 -0.000000212 -0.000000703 16 6 0.000000120 -0.000000420 -0.000000238 17 6 -0.000000073 0.000000777 0.000000214 18 6 0.000000153 -0.000000551 -0.000000666 19 6 0.000000048 -0.000000366 -0.000000185 20 6 -0.000000109 0.000000903 0.000000104 21 6 -0.000000026 -0.000000825 0.000001716 22 6 0.000000147 -0.000000966 -0.000000801 23 6 0.000000001 0.000000304 0.000000085 24 6 0.000000035 -0.000000121 -0.000000537 25 6 0.000000018 0.000000265 0.000002413 26 6 0.000000102 -0.000000414 -0.000000624 27 6 -0.000000077 0.000000593 -0.000000307 28 6 0.000000034 -0.000000118 -0.000000430 29 6 -0.000000218 0.000000969 -0.000000213 30 6 -0.000000146 0.000000574 -0.000000203 31 6 0.000000162 0.000001085 -0.000000276 32 1 0.000000188 -0.000000634 -0.000000931 33 1 0.000000031 -0.000000631 0.000000608 34 1 0.000000110 -0.000001098 0.000000406 35 1 -0.000000016 0.000000894 -0.000001078 36 1 0.000000034 0.000000647 -0.000001249 37 1 0.000000120 0.000000298 -0.000001796 38 1 -0.000000183 0.000000712 0.000000768 39 1 -0.000000200 0.000001209 0.000000261 40 1 0.000000143 -0.000000806 -0.000000281 41 1 -0.000000213 0.000001417 0.000000220 42 1 0.000000078 -0.000001362 0.000001494 43 1 0.000000279 -0.000001562 -0.000000891 44 1 -0.000000304 0.000000480 0.000002632 45 1 0.000000215 -0.000000959 -0.000000818 46 1 -0.000000081 0.000000874 -0.000000224 47 1 0.000000129 -0.000000345 -0.000000575 48 1 -0.000000191 0.000001514 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002632 RMS 0.000000724 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 0.000000044 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -3.55D-11 DEPred=-3.69D-12 R= 9.60D+00 Trust test= 9.60D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.23938553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13254 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71127 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 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0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.156101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730738 2.573138 2 9 0 -3.567919 -1.090236 1.752928 3 9 0 -7.014341 -1.105433 -1.411769 4 8 0 -0.869915 0.259129 -1.274018 5 7 0 -2.106318 2.040719 0.703489 6 7 0 1.543505 -1.027866 0.242235 7 7 0 -1.797471 2.734080 -0.414077 8 7 0 -3.462460 3.760845 0.708598 9 7 0 8.630865 0.988176 -1.660708 10 6 0 -1.555183 -0.221010 -0.146500 11 6 0 -0.890256 -1.574972 0.260693 12 6 0 -1.417056 0.802587 1.005383 13 6 0 -3.035681 -0.462138 -0.472677 14 6 0 -0.804274 -2.529796 -0.933115 15 6 0 0.472518 -1.397050 0.874959 16 6 0 -3.968320 -0.881655 0.476786 17 6 0 -3.517369 -0.273627 -1.770358 18 6 0 2.644715 -0.978634 1.067318 19 6 0 -5.305810 -1.104438 0.193770 20 6 0 -4.851169 -0.484630 -2.106002 21 6 0 -3.101110 2.664934 1.355270 22 6 0 2.396624 -1.327546 2.372471 23 6 0 -5.725530 -0.896832 -1.112154 24 6 0 3.938131 -0.566814 0.502323 25 6 0 -2.640860 3.753588 -0.366378 26 6 0 5.121917 -0.608989 1.254151 27 6 0 3.997757 -0.117100 -0.824971 28 6 0 6.328524 -0.209946 0.703447 29 6 0 5.199923 0.283629 -1.386356 30 6 0 6.375440 0.240829 -0.624075 31 6 0 7.618772 0.652812 -1.196247 32 1 0 -1.537147 -2.017059 1.025090 33 1 0 -0.355845 1.022718 1.147683 34 1 0 -1.831623 0.413288 1.935273 35 1 0 -0.144039 -2.117004 -1.697065 36 1 0 -1.793257 -2.690962 -1.369761 37 1 0 -0.407316 -3.496444 -0.612088 38 1 0 -1.048428 1.217802 -1.335564 39 1 0 -2.809540 0.040324 -2.529201 40 1 0 -5.992639 -1.428046 0.966588 41 1 0 -5.212709 -0.335075 -3.117058 42 1 0 -3.517966 2.295143 2.281812 43 1 0 3.079462 -1.364550 3.209121 44 1 0 -2.653880 4.514883 -1.134196 45 1 0 5.107764 -0.963807 2.279566 46 1 0 3.082842 -0.086502 -1.406081 47 1 0 7.238778 -0.247440 1.292406 48 1 0 5.236082 0.631669 -2.413302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435144 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622010 4.273454 6.295632 0.000000 5 N 5.083344 3.611160 6.201716 2.934840 0.000000 6 N 2.562673 5.330360 8.716563 3.127295 4.790634 7 N 5.942566 4.738753 6.553853 2.779431 1.350959 8 N 7.164028 4.963339 6.386899 4.786864 2.190430 9 N 9.355745 12.836784 15.786628 9.536554 11.044653 10 C 3.867714 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406320 1.448858 13 C 5.016754 2.372994 4.138291 2.419280 2.917426 14 C 3.915049 4.113987 6.389276 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027071 4.300936 16 C 5.226469 1.353649 3.590956 3.737221 3.472566 17 C 6.256462 3.617036 3.612382 2.745760 3.669766 18 C 2.539318 6.251347 9.972929 4.400742 5.641026 19 C 6.530440 2.334832 2.344533 4.867328 4.515371 20 C 7.399080 4.111548 2.355137 4.134702 4.669565 21 C 5.965353 3.804911 6.097996 4.204674 1.343158 22 C 1.713465 6.001326 10.145741 5.146328 5.865764 23 C 7.491588 3.591850 1.339521 4.993941 5.002446 24 C 3.981113 7.627501 11.131509 5.191808 6.585974 25 C 7.083209 5.367823 6.620443 4.021356 2.089085 26 C 4.708440 8.717432 12.435527 6.561045 7.718261 27 C 4.974110 8.051832 11.071921 4.902797 6.652225 28 C 6.082935 9.990790 13.539131 7.479834 8.729951 29 C 6.292520 9.413695 12.293022 6.070927 7.799742 30 C 6.769716 10.309814 13.480323 7.274471 8.771673 31 C 8.195135 11.699483 14.739941 8.498167 10.005631 32 H 2.771163 2.347932 6.063745 3.303352 4.110103 33 H 3.289649 3.892083 7.444151 2.590747 2.073110 34 H 3.410937 2.304030 6.353721 3.353833 2.059436 35 H 4.378514 4.967863 6.950232 2.520292 5.186507 36 H 4.785721 3.932294 5.456683 3.092696 5.175440 37 H 3.819364 4.623046 7.071719 3.841416 5.939488 38 H 5.213684 4.605829 6.402761 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320669 3.866056 40 H 6.931588 2.571326 2.608550 5.840306 5.215845 41 H 8.354729 5.195418 2.597564 4.754970 5.467234 42 H 5.869572 3.426807 6.118096 4.878674 2.132741 43 H 2.448618 6.810538 11.104262 6.191321 6.690767 44 H 8.018332 6.370895 7.118892 4.616657 3.130240 45 H 4.440945 8.692571 12.672467 7.060890 7.972086 46 H 4.900067 7.430979 10.148466 3.970037 5.991889 47 H 6.784564 10.849289 14.532726 8.520214 9.639155 48 H 7.115455 9.891050 12.413439 6.222536 8.100040 6 7 8 9 10 6 N 0.000000 7 N 5.073963 0.000000 8 N 6.943265 2.255401 0.000000 9 N 7.610275 10.646711 12.631302 0.000000 10 C 3.225523 2.977055 4.497118 10.368728 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563408 2.426982 3.608746 10.397268 1.547147 13 C 4.669057 3.428179 4.405808 11.816223 1.535060 14 C 3.024782 5.381842 7.023770 10.095909 2.552081 15 C 1.297555 4.886788 6.489654 8.870036 2.556955 16 C 5.518750 4.310425 4.675729 12.915286 2.578404 17 C 5.498350 3.720732 4.735526 12.214080 2.547520 18 C 1.376899 5.975934 7.738794 6.866182 4.436946 19 C 6.849914 5.235661 5.228190 14.214395 3.868260 20 C 6.833826 4.748450 5.279635 13.569550 3.843523 21 C 6.037224 2.198828 1.322792 12.228936 3.601927 22 C 2.314201 6.469318 7.936564 7.777844 4.815227 23 C 7.395296 5.394486 5.489134 14.490005 4.333707 24 C 2.452437 6.680779 8.575542 5.396151 5.542296 25 C 6.382917 1.324001 1.353016 11.677953 4.126073 26 C 3.742254 7.863651 9.648036 4.833224 6.833448 27 C 2.826973 6.471686 8.546644 4.835885 5.595199 28 C 4.876281 8.714811 10.565537 3.510770 7.929398 29 C 4.212092 7.477537 9.566438 3.513263 6.886462 30 C 5.070274 8.547331 10.533319 2.592311 7.958401 31 C 6.465507 9.675179 11.665419 1.162981 9.275073 32 H 3.328931 4.971146 6.098457 10.937706 2.144467 33 H 2.938071 2.728761 4.164275 9.415371 2.158745 34 H 4.041633 3.302527 3.920522 11.078142 2.193749 35 H 2.791936 5.283267 7.165769 9.308190 2.826724 36 H 4.061822 5.508578 6.980805 11.058165 2.766534 37 H 3.260283 6.386796 7.984132 10.143970 3.501833 38 H 3.774996 1.925954 4.058721 9.687474 1.934129 39 H 5.269809 3.571324 4.975131 11.512409 2.705360 40 H 7.581444 6.068687 5.778664 15.052829 4.731482 41 H 7.577020 5.328196 5.871591 13.982721 4.713250 42 H 6.389112 3.228093 2.150899 12.839226 4.010018 43 H 3.357817 7.328765 8.678654 7.750395 5.835050 44 H 7.087642 2.103157 2.149015 11.834709 4.960984 45 H 4.105942 8.283256 9.911559 5.634558 7.129684 46 H 2.443905 5.723391 7.881302 5.656883 4.807901 47 H 5.843634 9.667230 11.442188 3.490779 8.910942 48 H 4.841597 7.608410 9.757184 3.495432 7.210183 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902741 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836062 4.488342 17 C 3.566566 3.643390 1.396974 3.626590 4.917213 18 C 3.674545 4.435602 5.908067 4.278243 2.220476 19 C 4.441058 4.406571 2.451568 4.854414 5.825695 20 C 4.741194 4.809447 2.442182 4.683559 6.169302 21 C 4.905383 2.535113 3.622742 6.123511 5.431504 22 C 3.914640 4.577177 6.193039 4.755844 2.439171 23 C 5.071928 5.092636 2.798781 5.188197 6.527989 24 C 4.938429 5.550347 7.042417 5.329558 3.583102 25 C 5.643704 3.476756 4.235509 6.570781 6.145171 26 C 6.169790 6.694221 8.339659 6.602528 4.730934 27 C 5.215048 5.789319 7.050703 5.375156 4.117686 28 C 7.360034 7.817313 9.441144 7.677034 5.977577 29 C 6.577040 7.055079 8.319625 6.646140 5.503325 30 C 7.541239 7.980833 9.438553 7.701958 6.306682 31 C 8.915674 9.301386 10.737040 9.008104 7.717562 32 H 1.094629 2.822272 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141396 2.572128 34 H 2.764701 1.090007 2.830963 4.236135 3.116193 35 H 2.164129 4.177058 3.549549 1.090838 2.741129 36 H 2.172377 4.241194 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629614 4.942293 40 H 5.153076 5.090500 3.427544 5.633991 6.465881 41 H 5.624069 5.718022 3.427586 5.387087 7.027503 42 H 5.095840 2.875903 3.927138 6.401556 5.615647 43 H 4.949361 5.456338 7.194787 5.796493 3.499361 44 H 6.491720 4.459671 5.035288 7.286219 6.982981 45 H 6.358114 6.878732 8.610587 6.908389 4.862727 46 H 4.558419 5.182154 6.200700 4.615524 3.706005 47 H 8.301082 8.724013 10.427182 8.651750 6.875910 48 H 7.039285 7.482036 8.566476 6.976512 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391475 8.154893 2.424832 0.000000 21 C 3.755274 4.310217 6.809773 4.518623 4.996285 22 C 6.656196 7.297197 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799712 1.470285 9.264701 9.168528 25 C 4.894748 4.354066 7.237867 5.569214 5.086674 26 C 9.127489 9.159551 2.511587 10.493206 10.524663 27 C 8.107866 7.575973 2.480669 9.411112 8.948721 28 C 10.321219 10.152112 3.780704 11.679795 11.530567 29 C 9.427930 8.743522 3.760706 10.714194 10.106066 30 C 10.462563 9.972276 4.273898 11.786866 11.347208 31 C 11.807384 11.189349 5.703208 13.117351 12.554714 32 H 2.738683 3.843874 4.309069 3.965702 4.809867 33 H 4.138443 4.493407 3.607663 5.471462 5.750347 34 H 2.893015 4.128595 4.767431 4.172086 5.124043 35 H 4.569118 3.844836 4.088380 5.589671 4.998895 36 H 3.378495 2.996089 5.344812 4.159293 3.841976 37 H 4.550112 4.626075 4.298217 5.510566 5.572309 38 H 4.027171 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681438 4.797777 7.083167 4.371895 5.362600 43 H 7.574304 8.336877 2.219292 8.914751 9.587476 44 H 5.783221 4.907153 7.943582 6.353975 5.546857 45 H 9.253759 9.553593 2.745246 10.621339 10.892344 46 H 7.341413 6.612904 2.665625 8.600302 7.974768 47 H 11.254622 11.183734 4.657330 12.621732 12.560742 48 H 9.765438 8.823596 4.628496 10.997381 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870201 0.000000 23 C 5.065762 8.848588 0.000000 24 C 7.792473 2.540160 9.803152 0.000000 25 C 2.088318 7.661297 5.630078 7.918564 0.000000 26 C 8.851382 3.032192 11.106275 1.402987 9.050906 27 C 7.930137 3.775241 9.758727 1.402679 7.698297 28 C 9.879666 4.415258 12.209358 2.425239 9.864278 29 C 9.060589 4.958140 10.992461 2.425382 8.634747 30 C 9.979934 5.222075 12.164126 2.803843 9.679853 31 C 11.201551 6.627850 13.434242 4.233172 10.750049 32 H 4.947329 4.214904 4.833764 5.688160 6.037777 33 H 3.205689 3.820986 6.133926 4.623996 3.869280 34 H 2.649134 4.593443 5.115246 6.025281 4.136432 35 H 6.397496 4.862030 5.743168 4.889223 6.516801 36 H 6.149952 5.780856 4.329900 6.392613 6.577039 37 H 7.006398 4.633982 5.940660 5.357943 7.590261 38 H 3.680799 5.665395 5.137789 5.606109 3.147280 39 H 4.697096 7.280220 3.374801 7.422251 4.300534 40 H 5.026381 8.506841 2.162106 9.978850 6.313522 41 H 5.784516 9.435140 2.144341 9.843348 5.558580 42 H 1.081201 6.936459 5.155682 8.182345 3.147903 43 H 7.607429 1.080565 9.819372 2.949653 8.467681 44 H 3.133650 8.481643 6.222716 8.482714 1.081334 45 H 9.022621 2.737009 11.352026 2.164310 9.449657 46 H 7.310043 4.035907 8.850449 2.145746 6.970513 47 H 10.742400 5.077364 13.201398 3.408886 10.787356 48 H 9.372571 5.899549 11.143888 3.409092 8.716794 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076997 7.516405 8.392069 33 H 5.716615 4.913695 6.811578 6.150949 7.004333 34 H 7.061211 6.471625 8.276099 7.777704 8.598598 35 H 6.222063 4.681307 7.161941 5.866644 7.015289 36 H 7.683694 6.360613 8.741679 7.599542 8.710858 37 H 6.510965 5.556073 7.609418 6.806583 7.744232 38 H 6.936638 5.244678 7.785592 6.318002 7.521603 39 H 8.811547 7.019150 9.696229 8.094245 9.382620 40 H 11.148403 10.234074 12.384024 11.564585 12.581126 41 H 11.224393 9.493885 12.157795 10.573601 11.867258 42 H 9.172658 8.482754 10.282026 9.669707 10.513984 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613598 8.111421 10.314287 8.924647 10.002818 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320178 3.263548 0.000000 34 H 9.958602 2.611846 1.780344 0.000000 35 H 8.257356 3.059554 4.242088 4.737531 0.000000 36 H 9.989856 2.501010 4.711167 4.534434 1.776647 37 H 9.054041 2.479002 4.849976 4.878904 1.774639 38 H 8.686713 4.034336 2.585391 3.458181 3.474124 39 H 10.530983 4.299395 4.528266 4.585516 3.528656 40 H 13.938376 4.494638 6.149185 4.652195 6.463423 41 H 13.012008 5.787592 6.604600 6.125181 5.557254 42 H 11.782236 4.908980 3.592259 2.550533 6.832415 43 H 6.639454 5.148673 4.663680 5.376073 5.918430 44 H 10.974826 6.969640 4.762683 5.188528 7.113231 45 H 4.582564 6.843821 5.922707 7.083080 6.687667 46 H 4.600573 5.566143 4.424551 5.963758 3.823659 47 H 2.673619 8.956554 7.701464 9.117128 8.181576 48 H 2.675608 8.044560 6.641023 8.301221 6.083905 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136409 4.685587 2.431613 0.000000 40 H 4.968732 6.161682 6.061818 4.950633 0.000000 41 H 4.505098 6.273829 4.788151 2.502343 4.298725 42 H 6.416374 7.182847 4.510509 5.360217 4.660039 43 H 6.816812 5.595019 6.660494 8.341604 9.345374 44 H 7.260880 8.336726 3.672706 4.689558 7.132953 45 H 7.995294 6.722501 7.465071 9.317522 11.187420 46 H 5.528189 4.943615 4.332849 5.999804 9.475952 47 H 9.728082 8.523255 8.816515 10.754356 13.287979 48 H 7.844773 7.220362 6.403135 8.068157 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240032 0.000000 43 H 10.480481 7.601271 0.000000 44 H 5.831076 4.164493 9.289959 0.000000 45 H 11.663233 9.220844 2.266864 10.095193 0.000000 46 H 8.473807 7.927387 4.788895 7.359120 4.295808 47 H 13.209488 11.097351 4.713983 11.244234 2.455380 48 H 10.516992 10.071972 6.344095 8.886336 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702945323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2624 2218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000149 -0.000000934 -0.000000858 2 9 0.000000186 -0.000001106 -0.000000279 3 9 -0.000000001 0.000000427 -0.000000013 4 8 -0.000000228 0.000000696 0.000000225 5 7 -0.000000203 -0.000000668 0.000001193 6 7 0.000000021 0.000000082 -0.000000596 7 7 0.000000140 0.000000363 0.000001856 8 7 0.000000181 -0.000000260 0.000002544 9 7 -0.000000135 0.000001298 -0.000000049 10 6 0.000000112 0.000000003 0.000000037 11 6 0.000000095 -0.000000128 -0.000000681 12 6 0.000000012 -0.000000606 0.000000561 13 6 -0.000000011 0.000000115 0.000000070 14 6 0.000000101 0.000000417 -0.000001279 15 6 0.000000175 -0.000000827 -0.000000848 16 6 0.000000046 -0.000000465 -0.000000114 17 6 -0.000000159 0.000000754 0.000000108 18 6 0.000000026 -0.000000252 -0.000000647 19 6 0.000000077 -0.000000349 -0.000000145 20 6 -0.000000108 0.000000879 0.000000174 21 6 -0.000000059 -0.000000909 0.000001675 22 6 0.000000319 -0.000001524 -0.000000861 23 6 -0.000000096 0.000000327 -0.000000146 24 6 0.000000127 -0.000000047 -0.000000512 25 6 -0.000000634 -0.000000252 0.000001919 26 6 0.000000101 -0.000000475 -0.000000678 27 6 -0.000000036 0.000000644 -0.000000245 28 6 0.000000078 -0.000000056 -0.000000571 29 6 -0.000000007 0.000000976 -0.000000152 30 6 -0.000000051 0.000000638 -0.000000303 31 6 -0.000000259 0.000000938 -0.000000068 32 1 0.000000112 -0.000000623 -0.000000891 33 1 0.000000051 -0.000000634 0.000000647 34 1 0.000000125 -0.000001178 0.000000392 35 1 -0.000000036 0.000000885 -0.000001054 36 1 0.000000018 0.000000624 -0.000001276 37 1 0.000000117 0.000000309 -0.000001780 38 1 -0.000000092 0.000000601 0.000000762 39 1 -0.000000179 0.000001218 0.000000292 40 1 0.000000117 -0.000000802 -0.000000306 41 1 -0.000000208 0.000001407 0.000000268 42 1 0.000000036 -0.000001430 0.000001493 43 1 0.000000312 -0.000001600 -0.000000893 44 1 -0.000000264 0.000000477 0.000002642 45 1 0.000000180 -0.000001010 -0.000000832 46 1 -0.000000131 0.000000889 -0.000000209 47 1 0.000000078 -0.000000360 -0.000000630 48 1 -0.000000193 0.000001529 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000055 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= 3.14D-11 DEPred=-2.16D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.02906335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 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 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.298673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730756 2.573137 2 9 0 -3.567915 -1.090223 1.752937 3 9 0 -7.014354 -1.105422 -1.411742 4 8 0 -0.869919 0.259098 -1.274036 5 7 0 -2.106292 2.040716 0.703464 6 7 0 1.543496 -1.027873 0.242236 7 7 0 -1.797443 2.734064 -0.414110 8 7 0 -3.462400 3.760870 0.708576 9 7 0 8.630842 0.988242 -1.660683 10 6 0 -1.555182 -0.221026 -0.146509 11 6 0 -0.890262 -1.574988 0.260693 12 6 0 -1.417042 0.802580 1.005364 13 6 0 -3.035685 -0.462147 -0.472676 14 6 0 -0.804284 -2.529822 -0.933107 15 6 0 0.472512 -1.397067 0.874959 16 6 0 -3.968321 -0.881650 0.476796 17 6 0 -3.517378 -0.273643 -1.770356 18 6 0 2.644707 -0.978643 1.067318 19 6 0 -5.305814 -1.104426 0.193788 20 6 0 -4.851181 -0.484640 -2.105991 21 6 0 -3.101064 2.664956 1.355251 22 6 0 2.396619 -1.327569 2.372469 23 6 0 -5.725540 -0.896828 -1.112136 24 6 0 3.938121 -0.566812 0.502327 25 6 0 -2.640817 3.753586 -0.366413 26 6 0 5.121914 -0.609032 1.254140 27 6 0 3.997735 -0.117039 -0.824948 28 6 0 6.328518 -0.209972 0.703442 29 6 0 5.199899 0.283706 -1.386327 30 6 0 6.375423 0.240863 -0.624061 31 6 0 7.618752 0.652863 -1.196226 32 1 0 -1.537156 -2.017066 1.025094 33 1 0 -0.355829 1.022701 1.147660 34 1 0 -1.831611 0.413291 1.935258 35 1 0 -0.144045 -2.117039 -1.697059 36 1 0 -1.793266 -2.690987 -1.369753 37 1 0 -0.407331 -3.496469 -0.612072 38 1 0 -1.048422 1.217773 -1.335588 39 1 0 -2.809550 0.040297 -2.529205 40 1 0 -5.992642 -1.428023 0.966611 41 1 0 -5.212725 -0.335091 -3.117047 42 1 0 -3.517917 2.295179 2.281800 43 1 0 3.079459 -1.364574 3.209118 44 1 0 -2.653830 4.514875 -1.134237 45 1 0 5.107769 -0.963900 2.279538 46 1 0 3.082815 -0.086408 -1.406046 47 1 0 7.238779 -0.247500 1.292388 48 1 0 5.236050 0.631792 -2.413258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622018 4.273455 6.295630 0.000000 5 N 5.083347 3.611166 6.201722 2.934840 0.000000 6 N 2.562674 5.330350 8.716562 3.127291 4.790608 7 N 5.942570 4.738759 6.553861 2.779430 1.350959 8 N 7.164027 4.963358 6.386934 4.786869 2.190430 9 N 9.355743 12.836764 15.786626 9.536541 11.044589 10 C 3.867717 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391586 3.840324 12 C 3.680109 2.961051 6.388488 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917430 14 C 3.915045 4.113993 6.389286 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027075 4.300929 16 C 5.226465 1.353649 3.590956 3.737221 3.472572 17 C 6.256463 3.617036 3.612381 2.745758 3.669769 18 C 2.539318 6.251336 9.972927 4.400744 5.641003 19 C 6.530435 2.334832 2.344533 4.867327 4.515377 20 C 7.399079 4.111548 2.355137 4.134700 4.669569 21 C 5.965352 3.804928 6.098020 4.204678 1.343158 22 C 1.713465 6.001319 10.145739 5.146337 5.865759 23 C 7.491585 3.591850 1.339521 4.993939 5.002452 24 C 3.981113 7.627487 11.131507 5.191805 6.585938 25 C 7.083211 5.367834 6.620461 4.021356 2.089085 26 C 4.708440 8.717424 12.435527 6.561051 7.718249 27 C 4.974109 8.051810 11.071917 4.902777 6.652150 28 C 6.082934 9.990780 13.539131 7.479836 8.729926 29 C 6.292519 9.413673 12.293018 6.070907 7.799663 30 C 6.769715 10.309796 13.480321 7.274461 8.771618 31 C 8.195133 11.699464 14.739939 8.498155 10.005570 32 H 2.771163 2.347931 6.063742 3.303351 4.110105 33 H 3.289652 3.892082 7.444152 2.590751 2.073110 34 H 3.410939 2.304029 6.353718 3.353833 2.059437 35 H 4.378510 4.967868 6.950246 2.520291 5.186506 36 H 4.785718 3.932305 5.456696 3.092690 5.175444 37 H 3.819356 4.623049 7.071728 3.841415 5.939488 38 H 5.213691 4.605831 6.402764 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320666 3.866057 40 H 6.931582 2.571326 2.608550 5.840306 5.215852 41 H 8.354729 5.195418 2.597564 4.754967 5.467238 42 H 5.869570 3.426827 6.118122 4.878678 2.132741 43 H 2.448619 6.810530 11.104259 6.191330 6.690764 44 H 8.018334 6.370906 7.118913 4.616657 3.130240 45 H 4.440945 8.692569 12.672468 7.060904 7.972101 46 H 4.900065 7.430951 10.148460 3.970001 5.991787 47 H 6.784565 10.849282 14.532726 8.520220 9.639145 48 H 7.115454 9.891023 12.413434 6.222506 8.099939 6 7 8 9 10 6 N 0.000000 7 N 5.073937 0.000000 8 N 6.943236 2.255401 0.000000 9 N 7.610276 10.646641 12.631205 0.000000 10 C 3.225513 2.977055 4.497126 10.368710 0.000000 11 C 2.494566 4.454915 5.940359 10.045560 1.562417 12 C 3.563384 2.426982 3.608746 10.397223 1.547147 13 C 4.669052 3.428183 4.405827 11.816211 1.535060 14 C 3.024790 5.381841 7.023781 10.095927 2.552082 15 C 1.297555 4.886782 6.489647 8.870036 2.556954 16 C 5.518744 4.310431 4.675753 12.915272 2.578405 17 C 5.498349 3.720737 4.735549 12.214075 2.547520 18 C 1.376898 5.975912 7.738762 6.866181 4.436940 19 C 6.849910 5.235668 5.228220 14.214384 3.868260 20 C 6.833826 4.748456 5.279664 13.569548 3.843523 21 C 6.037196 2.198828 1.322792 12.228853 3.601934 22 C 2.314201 6.469315 7.936551 7.777843 4.815228 23 C 7.395295 5.394494 5.489166 14.490000 4.333708 24 C 2.452437 6.680743 8.575492 5.396151 5.542286 25 C 6.382890 1.324002 1.353016 11.677866 4.126076 26 C 3.742252 7.863641 9.648011 4.833224 6.833446 27 C 2.826975 6.471605 8.546548 4.835885 5.595176 28 C 4.876280 8.714787 10.565495 3.510769 7.929393 29 C 4.212094 7.477450 9.566332 3.513262 6.886438 30 C 5.070274 8.547272 10.533239 2.592311 7.958386 31 C 6.465507 9.675114 11.665329 1.162981 9.275056 32 H 3.328932 4.971146 6.098466 10.937708 2.144467 33 H 2.938040 2.728762 4.164270 9.415319 2.158745 34 H 4.041612 3.302527 3.920524 11.078099 2.193747 35 H 2.791943 5.283264 7.165777 9.308208 2.826726 36 H 4.061827 5.508579 6.980824 11.058182 2.766535 37 H 3.260297 6.386794 7.984142 10.144002 3.501834 38 H 3.774983 1.925953 4.058724 9.687441 1.934130 39 H 5.269809 3.571326 4.975148 11.512407 2.705359 40 H 7.581440 6.068695 5.778695 15.052817 4.731483 41 H 7.577022 5.328202 5.871620 13.982724 4.713250 42 H 6.389085 3.228093 2.150899 12.839144 4.010026 43 H 3.357817 7.328764 8.678640 7.750392 5.835053 44 H 7.087615 2.103157 2.149015 11.834615 4.960987 45 H 4.105938 8.283273 9.911567 5.634558 7.129690 46 H 2.443909 5.723278 7.881180 5.656883 4.807866 47 H 5.843633 9.667221 11.442163 3.490778 8.910942 48 H 4.841600 7.608296 9.757049 3.495431 7.210152 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076756 0.000000 15 C 1.505368 2.902734 3.872678 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836070 4.488340 17 C 3.566566 3.643390 1.396974 3.626597 4.917214 18 C 3.674545 4.435584 5.908063 4.278247 2.220476 19 C 4.441059 4.406572 2.451568 4.854423 5.825692 20 C 4.741195 4.809447 2.442182 4.683567 6.169303 21 C 4.905388 2.535113 3.622757 6.123520 5.431497 22 C 3.914640 4.577174 6.193039 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188206 6.527988 24 C 4.938430 5.550319 7.042410 5.329566 3.583102 25 C 5.643705 3.476757 4.235519 6.570784 6.145164 26 C 6.169787 6.694213 8.339658 6.602523 4.730932 27 C 5.215051 5.789262 7.050687 5.375184 4.117688 28 C 7.360033 7.817296 9.441141 7.677034 5.977576 29 C 6.577042 7.055021 8.319609 6.646169 5.503326 30 C 7.541239 7.980793 9.438543 7.701973 6.306682 31 C 8.915675 9.301343 10.737029 9.008121 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796483 1.093103 3.465817 4.141391 2.572118 34 H 2.764699 1.090007 2.830960 4.236134 3.116186 35 H 2.164129 4.177054 3.549558 1.090838 2.741127 36 H 2.172378 4.241195 2.704825 1.093033 3.441905 37 H 2.164955 4.702918 4.016813 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746618 39 H 3.751845 3.874704 2.129061 3.629619 4.942295 40 H 5.153077 5.090502 3.427544 5.634000 6.465878 41 H 5.624070 5.718022 3.427586 5.387095 7.027505 42 H 5.095845 2.875903 3.927154 6.401568 5.615640 43 H 4.949361 5.456337 7.194787 5.796490 3.499361 44 H 6.491720 4.459672 5.035298 7.286222 6.982975 45 H 6.358108 6.878744 8.610591 6.908369 4.862724 46 H 4.558424 5.182076 6.200677 4.615569 3.706007 47 H 8.301080 8.724006 10.427182 8.651744 6.875908 48 H 7.039290 7.481964 8.566456 6.976553 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755294 4.310232 6.809744 4.518646 4.996305 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912749 7.799711 1.470285 9.264694 9.168527 25 C 4.894761 4.354077 7.237841 5.569230 5.086689 26 C 9.127484 9.159554 2.511587 10.493202 10.524665 27 C 8.107850 7.575965 2.480669 9.411099 8.948716 28 C 10.321212 10.152113 3.780704 11.679790 11.530569 29 C 9.427913 8.743514 3.760706 10.714182 10.106062 30 C 10.462551 9.972273 4.273897 11.786857 11.347207 31 C 11.807371 11.189345 5.703207 13.117341 12.554713 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607638 5.471462 5.750349 34 H 2.893012 4.128591 4.767413 4.172083 5.124040 35 H 4.569127 3.844848 4.088382 5.589682 4.998908 36 H 3.378507 2.996096 5.344815 4.159307 3.841986 37 H 4.550118 4.626080 4.298224 5.510574 5.572317 38 H 4.027173 2.917035 4.923150 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410834 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681460 4.797793 7.083136 4.371921 5.362621 43 H 7.574299 8.336879 2.219292 8.914747 9.587477 44 H 5.783234 4.907165 7.943556 6.353992 5.546874 45 H 9.253759 9.553599 2.745244 10.621338 10.892348 46 H 7.341391 6.612891 2.665625 8.600287 7.974760 47 H 11.254618 11.183738 4.657330 12.621730 12.560746 48 H 9.765418 8.823585 4.628496 10.997366 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065785 8.848586 0.000000 24 C 7.792427 2.540159 9.803149 0.000000 25 C 2.088318 7.661290 5.630095 7.918520 0.000000 26 C 8.851361 3.032192 11.106275 1.402987 9.050890 27 C 7.930051 3.775239 9.758721 1.402679 7.698205 28 C 9.879630 4.415258 12.209357 2.425239 9.864246 29 C 9.060496 4.958138 10.992455 2.425382 8.634646 30 C 9.979865 5.222073 12.164122 2.803842 9.679782 31 C 11.201474 6.627848 13.434238 4.233171 10.749969 32 H 4.947337 4.214903 4.833761 5.688161 6.037780 33 H 3.205684 3.820981 6.133927 4.623960 3.869279 34 H 2.649135 4.593438 5.115242 6.025255 4.136433 35 H 6.397502 4.862026 5.743181 4.889231 6.516803 36 H 6.149968 5.780854 4.329913 6.392620 6.577047 37 H 7.006406 4.633978 5.940669 5.357959 7.590264 38 H 3.680801 5.665400 5.137792 5.606093 3.147280 39 H 4.697107 7.280224 3.374801 7.422252 4.300541 40 H 5.026405 8.506835 2.162106 9.978842 6.313538 41 H 5.784535 9.435143 2.144341 9.843350 5.558595 42 H 1.081201 6.936445 5.155707 8.182299 3.147903 43 H 7.607417 1.080565 9.819370 2.949652 8.467676 44 H 3.133651 8.481637 6.222734 8.482670 1.081334 45 H 9.022629 2.737010 11.352027 2.164309 9.449672 46 H 7.309933 4.035904 8.850439 2.145746 6.970391 47 H 10.742379 5.077365 13.201398 3.408886 10.787341 48 H 9.372454 5.899547 11.143880 3.409092 8.716662 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076996 7.516409 8.392071 33 H 5.716604 4.913625 6.811557 6.150879 7.004286 34 H 7.061202 6.471573 8.276082 7.777651 8.598561 35 H 6.222057 4.681338 7.161940 5.866674 7.015304 36 H 7.683689 6.360638 8.741679 7.599568 8.710871 37 H 6.510959 5.556120 7.609421 6.806630 7.744259 38 H 6.936638 5.244633 7.785585 6.317956 7.521575 39 H 8.811552 7.019144 9.696233 8.094239 9.382619 40 H 11.148398 10.234061 12.384018 11.564572 12.581115 41 H 11.224397 9.493885 12.157799 10.573602 11.867261 42 H 9.172634 8.482671 10.281988 9.669617 10.513916 43 H 2.926501 4.321257 4.262383 5.322707 5.304156 44 H 9.613582 8.111326 10.314253 8.924539 10.002743 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320128 3.263547 0.000000 34 H 9.958562 2.611846 1.780343 0.000000 35 H 8.257373 3.059554 4.242080 4.737529 0.000000 36 H 9.989871 2.501011 4.711164 4.534436 1.776647 37 H 9.054071 2.479002 4.849969 4.878902 1.774639 38 H 8.686682 4.034336 2.585393 3.458180 3.474122 39 H 10.530981 4.299392 4.528267 4.585512 3.528666 40 H 13.938365 4.494636 6.149186 4.652193 6.463434 41 H 13.012010 5.787589 6.604602 6.125177 5.557267 42 H 11.782159 4.908991 3.592252 2.550534 6.832423 43 H 6.639450 5.148673 4.663678 5.376070 5.918425 44 H 10.974740 6.969643 4.762682 5.188529 7.113232 45 H 4.582565 6.843815 5.922721 7.083091 6.687646 46 H 4.600573 5.566149 4.424456 5.963690 3.823712 47 H 2.673619 8.956553 7.701456 9.117121 8.181568 48 H 2.675608 8.044566 6.640938 8.301155 6.083949 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136411 4.685592 2.431614 0.000000 40 H 4.968746 6.161689 6.061821 4.950633 0.000000 41 H 4.505106 6.273837 4.788153 2.502344 4.298725 42 H 6.416395 7.182857 4.510511 5.360228 4.660067 43 H 6.816809 5.595013 6.660501 8.341609 9.345367 44 H 7.260887 8.336729 3.672705 4.689566 7.132970 45 H 7.995276 6.722473 7.465086 9.317530 11.187418 46 H 5.528228 4.943685 4.332778 5.999792 9.475936 47 H 9.728076 8.523248 8.816517 10.754363 13.287974 48 H 7.844810 7.220427 6.403072 8.068147 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240052 0.000000 43 H 10.480483 7.601255 0.000000 44 H 5.831093 4.164493 9.289954 0.000000 45 H 11.663238 9.220849 2.266870 10.095209 0.000000 46 H 8.473804 7.927284 4.788890 7.358993 4.295808 47 H 13.209494 11.097327 4.713985 11.244218 2.455381 48 H 10.516991 10.071860 6.344090 8.886194 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710268619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000002009 -0.000001051 2 9 0.000000171 -0.000001110 -0.000000282 3 9 -0.000000176 0.000000401 -0.000000100 4 8 0.000000028 0.000000531 0.000000263 5 7 -0.000000188 -0.000000204 0.000001719 6 7 0.000000188 -0.000000345 -0.000000793 7 7 -0.000000333 -0.000000304 0.000001077 8 7 -0.000000533 -0.000001273 0.000002127 9 7 -0.000000199 0.000001250 -0.000000015 10 6 -0.000000238 -0.000000053 0.000000043 11 6 0.000000014 -0.000000267 -0.000000871 12 6 0.000000046 -0.000000618 0.000000544 13 6 -0.000000115 0.000000074 0.000000008 14 6 -0.000000030 0.000000505 -0.000001180 15 6 -0.000000049 0.000000156 -0.000000461 16 6 0.000000142 -0.000000399 -0.000000352 17 6 0.000000043 0.000000785 0.000000347 18 6 0.000000194 -0.000000765 -0.000000575 19 6 0.000000110 -0.000000364 -0.000000145 20 6 -0.000000126 0.000000912 0.000000041 21 6 0.000000054 -0.000000640 0.000001662 22 6 0.000000035 -0.000000624 -0.000000663 23 6 0.000000030 0.000000280 0.000000212 24 6 0.000000049 -0.000000160 -0.000000564 25 6 0.000000303 0.000000678 0.000002761 26 6 0.000000250 -0.000000373 -0.000000559 27 6 -0.000000050 0.000000612 -0.000000428 28 6 0.000000058 -0.000000035 -0.000000674 29 6 0.000000019 0.000000988 -0.000000091 30 6 0.000000015 0.000000611 -0.000000250 31 6 -0.000000265 0.000000956 -0.000000086 32 1 0.000000222 -0.000000654 -0.000000948 33 1 0.000000049 -0.000000612 0.000000592 34 1 0.000000111 -0.000001058 0.000000391 35 1 -0.000000008 0.000000902 -0.000001080 36 1 0.000000049 0.000000663 -0.000001233 37 1 0.000000122 0.000000291 -0.000001793 38 1 -0.000000205 0.000000793 0.000000786 39 1 -0.000000208 0.000001203 0.000000231 40 1 0.000000149 -0.000000803 -0.000000294 41 1 -0.000000229 0.000001423 0.000000177 42 1 0.000000124 -0.000001320 0.000001432 43 1 0.000000237 -0.000001527 -0.000000934 44 1 -0.000000310 0.000000459 0.000002616 45 1 0.000000203 -0.000000953 -0.000000826 46 1 -0.000000116 0.000000865 -0.000000230 47 1 0.000000062 -0.000000354 -0.000000573 48 1 -0.000000239 0.000001485 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002761 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000095 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= -3.41D-11 DEPred=-2.30D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.44823020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414385D-03 Quartic linear search produced a step of -0.21489. Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59568 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 -0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 -0.00000 0.00000 0.00000 -3.13602 D102 0.01370 -0.00000 -0.00000 0.00001 0.00000 0.01371 D103 0.00483 -0.00000 -0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 -0.00000 0.00001 0.00001 -3.12862 D105 3.13689 0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D107 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00001 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00321 D121 0.00181 -0.00000 -0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.173144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730745 2.573142 2 9 0 -3.567911 -1.090229 1.752936 3 9 0 -7.014352 -1.105436 -1.411741 4 8 0 -0.869919 0.259099 -1.274036 5 7 0 -2.106299 2.040719 0.703457 6 7 0 1.543499 -1.027876 0.242238 7 7 0 -1.797452 2.734062 -0.414120 8 7 0 -3.462405 3.760873 0.708566 9 7 0 8.630846 0.988232 -1.660684 10 6 0 -1.555183 -0.221025 -0.146509 11 6 0 -0.890261 -1.574985 0.260696 12 6 0 -1.417047 0.802584 1.005362 13 6 0 -3.035684 -0.462150 -0.472676 14 6 0 -0.804281 -2.529820 -0.933102 15 6 0 0.472513 -1.397061 0.874963 16 6 0 -3.968319 -0.881656 0.476795 17 6 0 -3.517379 -0.273646 -1.770356 18 6 0 2.644709 -0.978639 1.067322 19 6 0 -5.305812 -1.104436 0.193788 20 6 0 -4.851181 -0.484647 -2.105991 21 6 0 -3.101068 2.664963 1.355246 22 6 0 2.396617 -1.327546 2.372476 23 6 0 -5.725538 -0.896838 -1.112135 24 6 0 3.938123 -0.566812 0.502328 25 6 0 -2.640821 3.753588 -0.366422 26 6 0 5.121923 -0.609069 1.254129 27 6 0 3.997732 -0.117006 -0.824935 28 6 0 6.328527 -0.210011 0.703430 29 6 0 5.199896 0.283737 -1.386315 30 6 0 6.375426 0.240858 -0.624061 31 6 0 7.618755 0.652856 -1.196227 32 1 0 -1.537154 -2.017063 1.025097 33 1 0 -0.355835 1.022708 1.147661 34 1 0 -1.831619 0.413298 1.935256 35 1 0 -0.144043 -2.117038 -1.697055 36 1 0 -1.793263 -2.690987 -1.369748 37 1 0 -0.407327 -3.496467 -0.612066 38 1 0 -1.048423 1.217773 -1.335590 39 1 0 -2.809553 0.040297 -2.529205 40 1 0 -5.992637 -1.428036 0.966612 41 1 0 -5.212727 -0.335098 -3.117046 42 1 0 -3.517920 2.295189 2.281796 43 1 0 3.079455 -1.364536 3.209128 44 1 0 -2.653835 4.514875 -1.134247 45 1 0 5.107782 -0.963968 2.279516 46 1 0 3.082806 -0.086349 -1.406026 47 1 0 7.238793 -0.247568 1.292367 48 1 0 5.236043 0.631848 -2.413238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435133 0.000000 3 F 8.743742 4.679035 0.000000 4 O 4.622019 4.273454 6.295632 0.000000 5 N 5.083350 3.611170 6.201720 2.934840 0.000000 6 N 2.562674 5.330348 8.716563 3.127296 4.790618 7 N 5.942572 4.738762 6.553857 2.779427 1.350959 8 N 7.164029 4.963369 6.386939 4.786870 2.190429 9 N 9.355743 12.836763 15.786629 9.536544 11.044600 10 C 3.867718 2.900773 5.673228 1.404074 2.478236 11 C 2.835580 3.103479 6.365690 2.391586 3.840325 12 C 3.680112 2.961052 6.388486 2.406321 1.448859 13 C 5.016754 2.372994 4.138292 2.419280 2.917430 14 C 3.915047 4.113986 6.389284 2.810448 5.026271 15 C 1.751724 4.146084 7.833723 3.027076 4.300932 16 C 5.226464 1.353649 3.590956 3.737220 3.472574 17 C 6.256464 3.617036 3.612382 2.745759 3.669766 18 C 2.539317 6.251333 9.972928 4.400745 5.641010 19 C 6.530433 2.334832 2.344533 4.867328 4.515378 20 C 7.399080 4.111548 2.355137 4.134702 4.669565 21 C 5.965354 3.804939 6.098025 4.204679 1.343158 22 C 1.713465 6.001313 10.145737 5.146334 5.865756 23 C 7.491584 3.591850 1.339521 4.993941 5.002450 24 C 3.981113 7.627485 11.131508 5.191807 6.585947 25 C 7.083212 5.367843 6.620467 4.021357 2.089085 26 C 4.708441 8.717428 12.435530 6.561059 7.718277 27 C 4.974109 8.051803 11.071916 4.902771 6.652139 28 C 6.082935 9.990783 13.539134 7.479843 8.729953 29 C 6.292519 9.413667 12.293018 6.070903 7.799655 30 C 6.769715 10.309795 13.480323 7.274464 8.771628 31 C 8.195133 11.699462 14.739941 8.498158 10.005581 32 H 2.771164 2.347924 6.063740 3.303352 4.110106 33 H 3.289653 3.892081 7.444151 2.590752 2.073111 34 H 3.410944 2.304028 6.353712 3.353833 2.059436 35 H 4.378511 4.967862 6.950244 2.520291 5.186506 36 H 4.785720 3.932297 5.456693 3.092690 5.175443 37 H 3.819359 4.623041 7.071725 3.841415 5.939489 38 H 5.213692 4.605832 6.402765 0.977092 2.440093 39 H 6.464829 4.493321 4.499085 2.320669 3.866052 40 H 6.931578 2.571325 2.608550 5.840306 5.215854 41 H 8.354730 5.195418 2.597564 4.754969 5.467233 42 H 5.869572 3.426842 6.118129 4.878680 2.132741 43 H 2.448619 6.810522 11.104256 6.191325 6.690754 44 H 8.018336 6.370914 7.118918 4.616657 3.130240 45 H 4.440945 8.692576 12.672471 7.060916 7.972143 46 H 4.900065 7.430939 10.148457 3.969986 5.991757 47 H 6.784565 10.849288 14.532731 8.520231 9.639181 48 H 7.115453 9.891014 12.413433 6.222498 8.099919 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943246 2.255401 0.000000 9 N 7.610276 10.646654 12.631216 0.000000 10 C 3.225518 2.977053 4.497128 10.368713 0.000000 11 C 2.494565 4.454914 5.940362 10.045560 1.562417 12 C 3.563394 2.426982 3.608746 10.397232 1.547147 13 C 4.669054 3.428180 4.405831 11.816213 1.535060 14 C 3.024786 5.381839 7.023783 10.095925 2.552081 15 C 1.297555 4.886784 6.489650 8.870035 2.556955 16 C 5.518744 4.310430 4.675761 12.915272 2.578404 17 C 5.498353 3.720730 4.735549 12.214079 2.547520 18 C 1.376899 5.975919 7.738767 6.866181 4.436942 19 C 6.849910 5.235667 5.228229 14.214386 3.868260 20 C 6.833829 4.748450 5.279666 13.569552 3.843523 21 C 6.037205 2.198828 1.322792 12.228862 3.601937 22 C 2.314201 6.469312 7.936545 7.777842 4.815226 23 C 7.395296 5.394490 5.489171 14.490003 4.333707 24 C 2.452437 6.680753 8.575500 5.396150 5.542289 25 C 6.382899 1.324002 1.353016 11.677876 4.126078 26 C 3.742251 7.863671 9.648042 4.833223 6.833455 27 C 2.826977 6.471592 8.546532 4.835885 5.595171 28 C 4.876279 8.714816 10.565524 3.510769 7.929401 29 C 4.212096 7.477441 9.566319 3.513262 6.886435 30 C 5.070274 8.547284 10.533248 2.592311 7.958389 31 C 6.465507 9.675126 11.665338 1.162981 9.275059 32 H 3.328931 4.971146 6.098469 10.937708 2.144468 33 H 2.938053 2.728764 4.164268 9.415330 2.158746 34 H 4.041623 3.302526 3.920522 11.078109 2.193747 35 H 2.791940 5.283261 7.165778 9.308206 2.826725 36 H 4.061825 5.508575 6.980825 11.058181 2.766534 37 H 3.260291 6.386792 7.984144 10.143998 3.501833 38 H 3.774990 1.925950 4.058724 9.687447 1.934130 39 H 5.269815 3.571317 4.975145 11.512412 2.705360 40 H 7.581438 6.068695 5.778706 15.052817 4.731481 41 H 7.577026 5.328194 5.871619 13.982729 4.713250 42 H 6.389094 3.228093 2.150898 12.839151 4.010029 43 H 3.357817 7.328755 8.678626 7.750390 5.835048 44 H 7.087624 2.103157 2.149015 11.834626 4.960988 45 H 4.105935 8.283318 9.911615 5.634558 7.129703 46 H 2.443914 5.723243 7.881142 5.656883 4.807854 47 H 5.843631 9.667261 11.442205 3.490777 8.910953 48 H 4.841603 7.608273 9.757020 3.495431 7.210145 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530639 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872678 2.486452 0.000000 16 C 3.162569 3.102424 1.395453 3.836064 4.488337 17 C 3.566567 3.643388 1.396974 3.626598 4.917215 18 C 3.674545 4.435590 5.908064 4.278246 2.220476 19 C 4.441056 4.406571 2.451568 4.854418 5.825690 20 C 4.741195 4.809444 2.442182 4.683567 6.169303 21 C 4.905391 2.535113 3.622762 6.123523 5.431500 22 C 3.914640 4.577171 6.193037 4.755845 2.439171 23 C 5.071928 5.092634 2.798781 5.188203 6.527988 24 C 4.938430 5.550327 7.042412 5.329564 3.583102 25 C 5.643707 3.476756 4.235523 6.570786 6.145167 26 C 6.169786 6.694235 8.339664 6.602512 4.730931 27 C 5.215052 5.789254 7.050684 5.375193 4.117689 28 C 7.360032 7.817316 9.441147 7.677025 5.977576 29 C 6.577044 7.055016 8.319607 6.646175 5.503327 30 C 7.541239 7.980801 9.438545 7.701971 6.306681 31 C 8.915675 9.301352 10.737031 9.008119 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572121 34 H 2.764701 1.090007 2.830957 4.236135 3.116191 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746619 39 H 3.751849 3.874702 2.129061 3.629623 4.942299 40 H 5.153072 5.090500 3.427544 5.633994 6.465874 41 H 5.624071 5.718020 3.427586 5.387097 7.027507 42 H 5.095850 2.875903 3.927160 6.401572 5.615643 43 H 4.949362 5.456329 7.194783 5.796496 3.499361 44 H 6.491722 4.459672 5.035301 7.286222 6.982977 45 H 6.358105 6.878777 8.610599 6.908350 4.862721 46 H 4.558428 5.182053 6.200669 4.615589 3.706009 47 H 8.301078 8.724033 10.427190 8.651730 6.875907 48 H 7.039292 7.481950 8.566451 6.976565 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640050 6.820612 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755303 4.310235 6.809749 4.518655 4.996308 22 C 6.656188 7.297199 1.373577 8.007738 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912749 7.799714 1.470285 9.264694 9.168530 25 C 4.894768 4.354079 7.237846 5.569238 5.086691 26 C 9.127489 9.159560 2.511587 10.493205 10.524670 27 C 8.107845 7.575964 2.480669 9.411096 8.948716 28 C 10.321216 10.152119 3.780704 11.679793 11.530574 29 C 9.427910 8.743514 3.760706 10.714179 10.106062 30 C 10.462551 9.972276 4.273897 11.786857 11.347210 31 C 11.807371 11.189348 5.703207 13.117341 12.554716 32 H 2.738676 3.843872 4.309070 3.965696 4.809863 33 H 4.138442 4.493408 3.607645 5.471461 5.750348 34 H 2.893009 4.128587 4.767421 4.172079 5.124035 35 H 4.569122 3.844848 4.088382 5.589678 4.998908 36 H 3.378501 2.996097 5.344815 4.159301 3.841985 37 H 4.550112 4.626081 4.298223 5.510568 5.572316 38 H 4.027175 2.917035 4.923153 5.084979 4.237065 39 H 3.350937 1.084173 6.612277 3.867352 2.150098 40 H 2.153211 3.866589 8.649615 1.083376 3.410835 41 H 3.842261 2.166000 8.925378 3.400319 1.084118 42 H 3.681471 4.797797 7.083141 4.371932 5.362625 43 H 7.574294 8.336877 2.219292 8.914742 9.587475 44 H 5.783240 4.907166 7.943561 6.353999 5.546875 45 H 9.253766 9.553607 2.745243 10.621343 10.892353 46 H 7.341382 6.612886 2.665625 8.600280 7.974757 47 H 11.254625 11.183746 4.657329 12.621735 12.560753 48 H 9.765411 8.823582 4.628496 10.997361 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870184 0.000000 23 C 5.065791 8.848584 0.000000 24 C 7.792434 2.540159 9.803150 0.000000 25 C 2.088318 7.661284 5.630101 7.918527 0.000000 26 C 8.851389 3.032194 11.106279 1.402987 9.050920 27 C 7.930037 3.775237 9.758719 1.402679 7.698189 28 C 9.879655 4.415259 12.209361 2.425239 9.864274 29 C 9.060485 4.958136 10.992454 2.425382 8.634633 30 C 9.979873 5.222073 12.164124 2.803842 9.679791 31 C 11.201482 6.627847 13.434240 4.233171 10.749978 32 H 4.947342 4.214905 4.833759 5.688161 6.037783 33 H 3.205682 3.820976 6.133926 4.623970 3.869278 34 H 2.649133 4.593439 5.115237 6.025264 4.136432 35 H 6.397504 4.862030 5.743179 4.889229 6.516804 36 H 6.149971 5.780858 4.329910 6.392619 6.577048 37 H 7.006409 4.633985 5.940666 5.357955 7.590266 38 H 3.680802 5.665396 5.137793 5.606097 3.147280 39 H 4.697107 7.280225 3.374801 7.422257 4.300539 40 H 5.026415 8.506829 2.162106 9.978840 6.313547 41 H 5.784536 9.435143 2.144341 9.843353 5.558596 42 H 1.081200 6.936438 5.155714 8.182305 3.147902 43 H 7.607404 1.080565 9.819366 2.949651 8.467662 44 H 3.133651 8.481631 6.222739 8.482678 1.081334 45 H 9.022673 2.737014 11.352032 2.164309 9.449718 46 H 7.309900 4.035902 8.850435 2.145746 6.970351 47 H 10.742416 5.077366 13.201404 3.408886 10.787381 48 H 9.372429 5.899544 11.143878 3.409092 8.716633 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810155 6.137410 8.076995 7.516411 8.392071 33 H 5.716630 4.913617 6.811581 6.150875 7.004296 34 H 7.061226 6.471569 8.276103 7.777649 8.598571 35 H 6.222045 4.681347 7.161930 5.866682 7.015302 36 H 7.683678 6.360646 8.741670 7.599574 8.710870 37 H 6.510941 5.556132 7.609406 6.806640 7.744255 38 H 6.936654 5.244624 7.785600 6.317950 7.521581 39 H 8.811560 7.019145 9.696241 8.094240 9.382624 40 H 11.148400 10.234056 12.384019 11.564568 12.581114 41 H 11.224402 9.493886 12.157805 10.573604 11.867265 42 H 9.172660 8.482658 10.282012 9.669606 10.513923 43 H 2.926505 4.321254 4.262384 5.322704 5.304155 44 H 9.613613 8.111309 10.314283 8.924526 10.002753 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320138 3.263547 0.000000 34 H 9.958571 2.611848 1.780344 0.000000 35 H 8.257371 3.059553 4.242083 4.737530 0.000000 36 H 9.989869 2.501010 4.711165 4.534435 1.776647 37 H 9.054067 2.479002 4.849972 4.878905 1.774639 38 H 8.686687 4.034336 2.585395 3.458180 3.474122 39 H 10.530986 4.299395 4.528268 4.585509 3.528670 40 H 13.938364 4.494631 6.149184 4.652188 6.463428 41 H 13.012015 5.787589 6.604601 6.125172 5.557269 42 H 11.782166 4.908996 3.592249 2.550532 6.832426 43 H 6.639449 5.148675 4.663668 5.376066 5.918431 44 H 10.974750 6.969645 4.762682 5.188528 7.113232 45 H 4.582565 6.843811 5.922760 7.083125 6.687627 46 H 4.600573 5.566152 4.424430 5.963672 3.823735 47 H 2.673619 8.956550 7.701488 9.117149 8.181554 48 H 2.675608 8.044568 6.640924 8.301144 6.083964 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136414 4.685596 2.431614 0.000000 40 H 4.968739 6.161682 6.061823 4.950633 0.000000 41 H 4.505107 6.273838 4.788154 2.502343 4.298725 42 H 6.416398 7.182862 4.510512 5.360229 4.660079 43 H 6.816815 5.595025 6.660493 8.341609 9.345361 44 H 7.260887 8.336730 3.672705 4.689563 7.132979 45 H 7.995258 6.722442 7.465109 9.317539 11.187421 46 H 5.528247 4.943714 4.332754 5.999789 9.475928 47 H 9.728062 8.523224 8.816537 10.754372 13.287978 48 H 7.844823 7.220445 6.403057 8.068146 11.905871 41 42 43 44 45 41 H 0.000000 42 H 6.240054 0.000000 43 H 10.480482 7.601242 0.000000 44 H 5.831093 4.164493 9.289941 0.000000 45 H 11.663244 9.220891 2.266880 10.095256 0.000000 46 H 8.473803 7.927253 4.788885 7.358952 4.295807 47 H 13.209501 11.097362 4.713988 11.244261 2.455382 48 H 10.516991 10.071837 6.344086 8.886162 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707178360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2497 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000012 -0.000000819 -0.000000935 2 9 0.000000115 -0.000001128 -0.000000242 3 9 0.000000054 0.000000421 0.000000005 4 8 -0.000000039 0.000000642 0.000000231 5 7 0.000000427 -0.000000634 0.000001254 6 7 0.000000048 0.000000263 -0.000000543 7 7 -0.000000175 0.000000490 0.000001985 8 7 0.000000095 0.000000015 0.000002300 9 7 -0.000000081 0.000001333 -0.000000091 10 6 0.000000106 0.000000003 0.000000220 11 6 0.000000176 -0.000000284 -0.000000650 12 6 -0.000000067 -0.000000682 0.000000651 13 6 0.000000139 0.000000184 -0.000000279 14 6 0.000000091 0.000000432 -0.000001350 15 6 0.000000174 -0.000000774 -0.000000678 16 6 -0.000000138 -0.000000508 0.000000142 17 6 -0.000000205 0.000000782 0.000000038 18 6 0.000000009 -0.000000288 -0.000000801 19 6 0.000000086 -0.000000371 -0.000000104 20 6 -0.000000234 0.000000853 0.000000227 21 6 -0.000000242 -0.000001257 0.000001526 22 6 0.000000415 -0.000001627 -0.000000942 23 6 -0.000000037 0.000000391 -0.000000292 24 6 0.000000060 -0.000000064 -0.000000529 25 6 -0.000000541 -0.000000233 0.000001913 26 6 0.000000034 -0.000000351 -0.000000582 27 6 -0.000000055 0.000000488 -0.000000363 28 6 0.000000064 -0.000000157 -0.000000360 29 6 -0.000000209 0.000000961 -0.000000180 30 6 -0.000000029 0.000000698 -0.000000398 31 6 -0.000000193 0.000000912 -0.000000069 32 1 0.000000222 -0.000000610 -0.000000909 33 1 -0.000000010 -0.000000649 0.000000563 34 1 0.000000186 -0.000001161 0.000000425 35 1 -0.000000044 0.000000883 -0.000001082 36 1 0.000000023 0.000000639 -0.000001267 37 1 0.000000092 0.000000319 -0.000001775 38 1 -0.000000212 0.000000546 0.000000795 39 1 -0.000000152 0.000001197 0.000000287 40 1 0.000000109 -0.000000813 -0.000000281 41 1 -0.000000189 0.000001402 0.000000280 42 1 0.000000023 -0.000001394 0.000001652 43 1 0.000000341 -0.000001654 -0.000000874 44 1 -0.000000285 0.000000487 0.000002667 45 1 0.000000198 -0.000000965 -0.000000824 46 1 -0.000000051 0.000000910 -0.000000181 47 1 0.000000124 -0.000000359 -0.000000578 48 1 -0.000000213 0.000001534 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000081 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= 3.59D-11 DEPred=-5.17D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.27277911D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10712 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00001 -0.00001 3.12268 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00445 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71126 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11002 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99089 -0.00000 0.00000 -0.00001 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.760800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730743 2.573138 2 9 0 -3.567921 -1.090229 1.752932 3 9 0 -7.014347 -1.105423 -1.411760 4 8 0 -0.869917 0.259113 -1.274026 5 7 0 -2.106304 2.040716 0.703480 6 7 0 1.543500 -1.027868 0.242235 7 7 0 -1.797456 2.734072 -0.414089 8 7 0 -3.462428 3.760857 0.708593 9 7 0 8.630853 0.988207 -1.660698 10 6 0 -1.555183 -0.221019 -0.146503 11 6 0 -0.890259 -1.574982 0.260693 12 6 0 -1.417048 0.802581 1.005376 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804278 -2.529809 -0.933112 15 6 0 0.472515 -1.397059 0.874959 16 6 0 -3.968323 -0.881651 0.476790 17 6 0 -3.517372 -0.273635 -1.770357 18 6 0 2.644711 -0.978638 1.067317 19 6 0 -5.305814 -1.104429 0.193776 20 6 0 -4.851173 -0.484633 -2.105999 21 6 0 -3.101086 2.664943 1.355265 22 6 0 2.396622 -1.327559 2.372469 23 6 0 -5.725535 -0.896827 -1.112148 24 6 0 3.938125 -0.566812 0.502324 25 6 0 -2.640839 3.753586 -0.366391 26 6 0 5.121913 -0.608999 1.254148 27 6 0 3.997747 -0.117080 -0.824964 28 6 0 6.328519 -0.209948 0.703447 29 6 0 5.199913 0.283657 -1.386346 30 6 0 6.375431 0.240845 -0.624070 31 6 0 7.618762 0.652836 -1.196238 32 1 0 -1.537150 -2.017065 1.025092 33 1 0 -0.355837 1.022706 1.147674 34 1 0 -1.831617 0.413286 1.935267 35 1 0 -0.144039 -2.117021 -1.697062 36 1 0 -1.793260 -2.690973 -1.369760 37 1 0 -0.407324 -3.496457 -0.612082 38 1 0 -1.048426 1.217787 -1.335574 39 1 0 -2.809542 0.040310 -2.529203 40 1 0 -5.992644 -1.428031 0.966596 41 1 0 -5.212714 -0.335080 -3.117055 42 1 0 -3.517940 2.295158 2.281810 43 1 0 3.079462 -1.364567 3.209118 44 1 0 -2.653856 4.514879 -1.134210 45 1 0 5.107762 -0.963832 2.279558 46 1 0 3.082831 -0.086473 -1.406071 47 1 0 7.238775 -0.247451 1.292402 48 1 0 5.236069 0.631711 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679034 0.000000 4 O 4.622011 4.273456 6.295630 0.000000 5 N 5.083339 3.611162 6.201719 2.934841 0.000000 6 N 2.562674 5.330358 8.716563 3.127291 4.790618 7 N 5.942562 4.738756 6.553856 2.779432 1.350959 8 N 7.164021 4.963346 6.386917 4.786867 2.190430 9 N 9.355744 12.836777 15.786626 9.536546 11.044621 10 C 3.867713 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103488 6.365692 2.391585 3.840325 12 C 3.680102 2.961051 6.388488 2.406321 1.448858 13 C 5.016753 2.372995 4.138291 2.419280 2.917429 14 C 3.915049 4.113995 6.389283 2.810448 5.026271 15 C 1.751723 4.146095 7.833725 3.027072 4.300931 16 C 5.226468 1.353649 3.590956 3.737221 3.472568 17 C 6.256461 3.617036 3.612381 2.745758 3.669769 18 C 2.539318 6.251345 9.972928 4.400741 5.641012 19 C 6.530439 2.334832 2.344533 4.867327 4.515374 20 C 7.399079 4.111549 2.355137 4.134700 4.669568 21 C 5.965346 3.804916 6.098008 4.204676 1.343158 22 C 1.713465 6.001327 10.145742 5.146332 5.865760 23 C 7.491587 3.591850 1.339521 4.993939 5.002449 24 C 3.981113 7.627497 11.131508 5.191805 6.585954 25 C 7.083204 5.367826 6.620449 4.021357 2.089086 26 C 4.708440 8.717430 12.435527 6.561045 7.718248 27 C 4.974110 8.051826 11.071919 4.902788 6.652193 28 C 6.082934 9.990787 13.539130 7.479832 8.729932 29 C 6.292520 9.413689 12.293020 6.070918 7.799707 30 C 6.769716 10.309808 13.480321 7.274465 8.771645 31 C 8.195134 11.699476 14.739939 8.498160 10.005600 32 H 2.771163 2.347937 6.063746 3.303351 4.110104 33 H 3.289643 3.892084 7.444152 2.590749 2.073110 34 H 3.410932 2.304031 6.353721 3.353833 2.059437 35 H 4.378512 4.967870 6.950242 2.520293 5.186508 36 H 4.785722 3.932304 5.456692 3.092691 5.175442 37 H 3.819364 4.623051 7.071724 3.841416 5.939488 38 H 5.213684 4.605830 6.402759 0.977092 2.440094 39 H 6.464821 4.493322 4.499085 2.320666 3.866058 40 H 6.931588 2.571326 2.608549 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754967 5.467237 42 H 5.869564 3.426814 6.118110 4.878676 2.132741 43 H 2.448619 6.810539 11.104263 6.191325 6.690765 44 H 8.018328 6.370898 7.118899 4.616658 3.130240 45 H 4.440944 8.692571 12.672467 7.060892 7.972081 46 H 4.900067 7.430971 10.148463 3.970023 5.991850 47 H 6.784564 10.849287 14.532725 8.520213 9.639140 48 H 7.115454 9.891042 12.413436 6.222525 8.099999 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610275 10.646676 12.631254 0.000000 10 C 3.225516 2.977056 4.497123 10.368719 0.000000 11 C 2.494565 4.454916 5.940357 10.045559 1.562417 12 C 3.563394 2.426983 3.608747 10.397246 1.547147 13 C 4.669054 3.428182 4.405818 11.816216 1.535061 14 C 3.024786 5.381843 7.023776 10.095916 2.552082 15 C 1.297555 4.886783 6.489649 8.870035 2.556954 16 C 5.518748 4.310427 4.675740 12.915280 2.578405 17 C 5.498347 3.720736 4.735540 12.214075 2.547520 18 C 1.376898 5.975920 7.738775 6.866181 4.436942 19 C 6.849913 5.235663 5.228204 14.214390 3.868260 20 C 6.833824 4.748453 5.279652 13.569546 3.843523 21 C 6.037207 2.198828 1.322792 12.228895 3.601931 22 C 2.314201 6.469315 7.936556 7.777843 4.815227 23 C 7.395295 5.394489 5.489150 14.490001 4.333708 24 C 2.452437 6.680759 8.575515 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677911 4.126075 26 C 3.742253 7.863638 9.648015 4.833224 6.833444 27 C 2.826974 6.471651 8.546602 4.835884 5.595189 28 C 4.876280 8.714792 10.565508 3.510769 7.929394 29 C 4.212093 7.477499 9.566391 3.513262 6.886452 30 C 5.070274 8.547301 10.533278 2.592311 7.958393 31 C 6.465507 9.675146 11.665374 1.162981 9.275064 32 H 3.328931 4.971147 6.098462 10.937706 2.144467 33 H 2.938052 2.728762 4.164273 9.415346 2.158745 34 H 4.041620 3.302527 3.920523 11.078121 2.193748 35 H 2.791938 5.283268 7.165775 9.308195 2.826726 36 H 4.061824 5.508579 6.980815 11.058170 2.766534 37 H 3.260292 6.386796 7.984137 10.143986 3.501833 38 H 3.774987 1.925955 4.058723 9.687458 1.934129 39 H 5.269806 3.571327 4.975143 11.512404 2.705359 40 H 7.581444 6.068690 5.778677 15.052825 4.731483 41 H 7.577019 5.328200 5.871608 13.982719 4.713250 42 H 6.389096 3.228093 2.150899 12.839185 4.010022 43 H 3.357817 7.328765 8.678647 7.750393 5.835052 44 H 7.087626 2.103157 2.149015 11.834663 4.960986 45 H 4.105941 8.283252 9.911548 5.634558 7.129683 46 H 2.443906 5.723347 7.881254 5.656882 4.807888 47 H 5.843634 9.667215 11.442163 3.490778 8.910939 48 H 4.841598 7.608364 9.757128 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162575 3.102425 1.395454 3.836070 4.488343 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435591 5.908064 4.278244 2.220476 19 C 4.441061 4.406572 2.451568 4.854422 5.825695 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622749 6.123516 5.431498 22 C 3.914639 4.577174 6.193039 4.755842 2.439171 23 C 5.071930 5.092637 2.798781 5.188203 6.527990 24 C 4.938429 5.550332 7.042413 5.329561 3.583102 25 C 5.643705 3.476757 4.235513 6.570783 6.145166 26 C 6.169789 6.694211 8.339656 6.602527 4.730933 27 C 5.215049 5.789295 7.050696 5.375166 4.117687 28 C 7.360034 7.817300 9.441141 7.677035 5.977577 29 C 6.577041 7.055054 8.319618 6.646150 5.503326 30 C 7.541239 7.980813 9.438548 7.701964 6.306681 31 C 8.915674 9.301365 10.737034 9.008111 7.717562 32 H 1.094629 2.822272 2.628058 2.152806 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572120 34 H 2.764700 1.090007 2.830962 4.236135 3.116188 35 H 2.164129 4.177057 3.549556 1.090838 2.741127 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718986 38 H 3.220658 2.405893 2.741523 3.777044 3.746617 39 H 3.751844 3.874705 2.129061 3.629615 4.942292 40 H 5.153079 5.090502 3.427545 5.633999 6.465883 41 H 5.624069 5.718023 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927147 6.401563 5.615642 43 H 4.949360 5.456337 7.194788 5.796490 3.499361 44 H 6.491720 4.459672 5.035292 7.286221 6.982977 45 H 6.358111 6.878729 8.610586 6.908383 4.862726 46 H 4.558421 5.182124 6.200691 4.615539 3.706006 47 H 8.301081 8.724003 10.427180 8.651749 6.875909 48 H 7.039287 7.482007 8.566468 6.976526 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820608 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755282 4.310226 6.809756 4.518633 4.996296 22 C 6.656196 7.297197 1.373577 8.007747 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799710 1.470285 9.264699 9.168526 25 C 4.894752 4.354072 7.237852 5.569218 5.086680 26 C 9.127487 9.159550 2.511587 10.493204 10.524662 27 C 8.107861 7.575969 2.480669 9.411107 8.948718 28 C 10.321216 10.152109 3.780704 11.679792 11.530566 29 C 9.427924 8.743517 3.760706 10.714190 10.106063 30 C 10.462558 9.972273 4.273898 11.786862 11.347206 31 C 11.807379 11.189345 5.703207 13.117346 12.554711 32 H 2.738685 3.843873 4.309069 3.965704 4.809867 33 H 4.138444 4.493408 3.607648 5.471462 5.750348 34 H 2.893014 4.128594 4.767420 4.172086 5.124043 35 H 4.569127 3.844843 4.088378 5.589681 4.998903 36 H 3.378505 2.996092 5.344812 4.159303 3.841981 37 H 4.550117 4.626077 4.298222 5.510572 5.572313 38 H 4.027171 2.917031 4.923152 5.084973 4.237060 39 H 3.350937 1.084173 6.612268 3.867352 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842262 2.166000 8.925372 3.400319 1.084118 42 H 3.681448 4.797787 7.083149 4.371907 5.362613 43 H 7.574304 8.336877 2.219293 8.914752 9.587477 44 H 5.783225 4.907159 7.943567 6.353980 5.546864 45 H 9.253758 9.553593 2.745245 10.621338 10.892343 46 H 7.341406 6.612898 2.665625 8.600297 7.974764 47 H 11.254619 11.183733 4.657330 12.621731 12.560742 48 H 9.765431 8.823590 4.628496 10.997375 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065773 8.848588 0.000000 24 C 7.792448 2.540160 9.803150 0.000000 25 C 2.088318 7.661293 5.630084 7.918541 0.000000 26 C 8.851364 3.032191 11.106274 1.402987 9.050891 27 C 7.930100 3.775240 9.758724 1.402679 7.698258 28 C 9.879641 4.415258 12.209357 2.425239 9.864256 29 C 9.060548 4.958139 10.992458 2.425382 8.634704 30 C 9.979899 5.222074 12.164123 2.803842 9.679818 31 C 11.201512 6.627849 13.434239 4.233171 10.750010 32 H 4.947333 4.214903 4.833765 5.688160 6.037778 33 H 3.205687 3.820982 6.133927 4.623976 3.869281 34 H 2.649134 4.593440 5.115245 6.025267 4.136433 35 H 6.397500 4.862025 5.743178 4.889224 6.516804 36 H 6.149960 5.780855 4.329909 6.392615 6.577042 37 H 7.006401 4.633980 5.940666 5.357952 7.590263 38 H 3.680800 5.665397 5.137787 5.606100 3.147280 39 H 4.697104 7.280220 3.374801 7.422248 4.300539 40 H 5.026391 8.506842 2.162106 9.978849 6.313526 41 H 5.784527 9.435141 2.144341 9.843346 5.558587 42 H 1.081201 6.936451 5.155695 8.182320 3.147902 43 H 7.607424 1.080565 9.819373 2.949652 8.467680 44 H 3.133651 8.481640 6.222722 8.482691 1.081334 45 H 9.022612 2.737008 11.352026 2.164310 9.449652 46 H 7.310000 4.035906 8.850445 2.145746 6.970466 47 H 10.742379 5.077364 13.201396 3.408886 10.787338 48 H 9.372523 5.899548 11.143884 3.409092 8.716742 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716602 4.913665 6.811562 6.150919 7.004309 34 H 7.061202 6.471603 8.276086 7.777681 8.598580 35 H 6.222060 4.681316 7.161939 5.866653 7.015293 36 H 7.683692 6.360620 8.741679 7.599550 8.710862 37 H 6.510967 5.556093 7.609424 6.806604 7.744246 38 H 6.936634 5.244660 7.785586 6.317983 7.521589 39 H 8.811546 7.019145 9.696227 8.094239 9.382616 40 H 11.148403 10.234070 12.384023 11.564581 12.581122 41 H 11.224392 9.493883 12.157794 10.573599 11.867257 42 H 9.172638 8.482718 10.282001 9.669668 10.513950 43 H 2.926499 4.321260 4.262382 5.322710 5.304157 44 H 9.613582 8.111381 10.314263 8.924600 10.002781 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263547 0.000000 34 H 9.958582 2.611845 1.780343 0.000000 35 H 8.257361 3.059554 4.242083 4.737530 0.000000 36 H 9.989860 2.501012 4.711164 4.534435 1.776647 37 H 9.054056 2.479001 4.849972 4.878903 1.774639 38 H 8.686698 4.034335 2.585393 3.458181 3.474124 39 H 10.530978 4.299393 4.528266 4.585515 3.528661 40 H 13.938372 4.494642 6.149187 4.652195 6.463432 41 H 13.012006 5.787592 6.604601 6.125180 5.557262 42 H 11.782197 4.908986 3.592256 2.550534 6.832420 43 H 6.639452 5.148673 4.663679 5.376072 5.918424 44 H 10.974784 6.969642 4.762684 5.188529 7.113233 45 H 4.582564 6.843818 5.922703 7.083076 6.687658 46 H 4.600573 5.566145 4.424514 5.963732 3.823676 47 H 2.673619 8.956553 7.701452 9.117118 8.181573 48 H 2.675608 8.044562 6.640989 8.301194 6.083919 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812333 0.000000 39 H 3.136406 4.685588 2.431611 0.000000 40 H 4.968743 6.161689 6.061818 4.950633 0.000000 41 H 4.505102 6.273832 4.788149 2.502344 4.298725 42 H 6.416385 7.182852 4.510510 5.360225 4.660052 43 H 6.816809 5.595016 6.660498 8.341605 9.345375 44 H 7.260883 8.336728 3.672706 4.689564 7.132957 45 H 7.995289 6.722496 7.465072 9.317521 11.187420 46 H 5.528201 4.943642 4.332822 5.999797 9.475947 47 H 9.728081 8.523258 8.816511 10.754355 13.287978 48 H 7.844784 7.220388 6.403111 8.068151 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831084 4.164493 9.289958 0.000000 45 H 11.663233 9.220834 2.266864 10.095187 0.000000 46 H 8.473804 7.927346 4.788894 7.359071 4.295808 47 H 13.209488 11.097329 4.713982 11.244215 2.455380 48 H 10.516989 10.071926 6.344094 8.886279 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707432845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000559 -0.000002079 -0.000000973 2 9 0.000000261 -0.000001071 -0.000000375 3 9 -0.000000136 0.000000421 -0.000000082 4 8 -0.000000126 0.000000716 0.000000324 5 7 -0.000000258 -0.000000144 0.000001295 6 7 0.000000117 -0.000000515 -0.000000656 7 7 -0.000000302 -0.000000316 0.000001219 8 7 -0.000000547 -0.000001102 0.000002173 9 7 -0.000000223 0.000001240 0.000000015 10 6 -0.000000140 0.000000013 -0.000000127 11 6 0.000000019 -0.000000103 -0.000000804 12 6 -0.000000048 -0.000000573 0.000000457 13 6 -0.000000150 0.000000048 0.000000351 14 6 0.000000002 0.000000516 -0.000001126 15 6 0.000000004 0.000000140 -0.000000747 16 6 0.000000293 -0.000000423 -0.000000345 17 6 -0.000000068 0.000000767 0.000000203 18 6 0.000000269 -0.000000652 -0.000000574 19 6 0.000000040 -0.000000341 -0.000000239 20 6 -0.000000034 0.000000913 0.000000048 21 6 0.000000100 -0.000000575 0.000001901 22 6 0.000000056 -0.000000600 -0.000000730 23 6 -0.000000080 0.000000243 0.000000199 24 6 0.000000027 -0.000000184 -0.000000563 25 6 0.000000417 0.000000308 0.000002706 26 6 0.000000124 -0.000000415 -0.000000667 27 6 -0.000000034 0.000000594 -0.000000208 28 6 0.000000090 -0.000000056 -0.000000676 29 6 -0.000000054 0.000001017 -0.000000148 30 6 -0.000000102 0.000000544 -0.000000131 31 6 -0.000000032 0.000001065 -0.000000222 32 1 0.000000096 -0.000000702 -0.000000918 33 1 0.000000051 -0.000000598 0.000000604 34 1 0.000000088 -0.000001094 0.000000422 35 1 -0.000000018 0.000000901 -0.000001047 36 1 0.000000010 0.000000634 -0.000001249 37 1 0.000000148 0.000000280 -0.000001795 38 1 -0.000000084 0.000000723 0.000000730 39 1 -0.000000214 0.000001209 0.000000259 40 1 0.000000151 -0.000000793 -0.000000296 41 1 -0.000000220 0.000001417 0.000000211 42 1 0.000000071 -0.000001388 0.000001475 43 1 0.000000237 -0.000001504 -0.000000901 44 1 -0.000000313 0.000000448 0.000002630 45 1 0.000000209 -0.000000986 -0.000000821 46 1 -0.000000147 0.000000895 -0.000000230 47 1 0.000000080 -0.000000372 -0.000000622 48 1 -0.000000189 0.000001534 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002706 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000101 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= 9.55D-12 DEPred=-3.76D-11 R=-2.54D-01 Trust test=-2.54D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.03988532D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Quartic linear search produced a step of -0.61814. Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 0.00000 1.56164 A2 1.87227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.352720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730734 2.573145 2 9 0 -3.567918 -1.090228 1.752934 3 9 0 -7.014346 -1.105434 -1.411756 4 8 0 -0.869916 0.259108 -1.274027 5 7 0 -2.106306 2.040719 0.703469 6 7 0 1.543501 -1.027873 0.242238 7 7 0 -1.797457 2.734068 -0.414104 8 7 0 -3.462426 3.760863 0.708575 9 7 0 8.630851 0.988214 -1.660695 10 6 0 -1.555183 -0.221020 -0.146504 11 6 0 -0.890259 -1.574981 0.260699 12 6 0 -1.417051 0.802586 1.005371 13 6 0 -3.035683 -0.462146 -0.472676 14 6 0 -0.804279 -2.529813 -0.933102 15 6 0 0.472515 -1.397056 0.874964 16 6 0 -3.968321 -0.881654 0.476792 17 6 0 -3.517372 -0.273642 -1.770357 18 6 0 2.644711 -0.978636 1.067320 19 6 0 -5.305812 -1.104435 0.193779 20 6 0 -4.851174 -0.484643 -2.105997 21 6 0 -3.101085 2.664952 1.355253 22 6 0 2.396621 -1.327544 2.372475 23 6 0 -5.725534 -0.896836 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640836 3.753586 -0.366409 26 6 0 5.121923 -0.609050 1.254132 27 6 0 3.997738 -0.117031 -0.824946 28 6 0 6.328527 -0.209997 0.703431 29 6 0 5.199903 0.283708 -1.386328 30 6 0 6.375430 0.240848 -0.624068 31 6 0 7.618760 0.652841 -1.196236 32 1 0 -1.537151 -2.017061 1.025099 33 1 0 -0.355839 1.022711 1.147671 34 1 0 -1.831621 0.413295 1.935264 35 1 0 -0.144042 -2.117028 -1.697055 36 1 0 -1.793261 -2.690981 -1.369747 37 1 0 -0.407322 -3.496459 -0.612068 38 1 0 -1.048424 1.217782 -1.335579 39 1 0 -2.809544 0.040302 -2.529204 40 1 0 -5.992641 -1.428035 0.966600 41 1 0 -5.212715 -0.335093 -3.117054 42 1 0 -3.517939 2.295173 2.281800 43 1 0 3.079460 -1.364539 3.209126 44 1 0 -2.653851 4.514875 -1.134232 45 1 0 5.107779 -0.963929 2.279527 46 1 0 3.082815 -0.086387 -1.406040 47 1 0 7.238791 -0.247540 1.292373 48 1 0 5.236052 0.631802 -2.413256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622012 4.273455 6.295631 0.000000 5 N 5.083343 3.611165 6.201719 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127293 4.790624 7 N 5.942565 4.738758 6.553856 2.779429 1.350959 8 N 7.164024 4.963355 6.386924 4.786868 2.190430 9 N 9.355743 12.836774 15.786625 9.536545 11.044618 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961051 6.388487 2.406321 1.448859 13 C 5.016754 2.372994 4.138292 2.419280 2.917429 14 C 3.915049 4.113988 6.389281 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472570 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972928 4.400742 5.641016 19 C 6.530438 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965349 3.804926 6.098014 4.204677 1.343158 22 C 1.713465 6.001323 10.145741 5.146330 5.865759 23 C 7.491587 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627495 11.131508 5.191805 6.585957 25 C 7.083206 5.367833 6.620455 4.021356 2.089085 26 C 4.708440 8.717435 12.435529 6.561053 7.718277 27 C 4.974109 8.051816 11.071915 4.902776 6.652164 28 C 6.082934 9.990791 13.539133 7.479839 8.729956 29 C 6.292519 9.413679 12.293016 6.070908 7.799681 30 C 6.769715 10.309805 13.480321 7.274464 8.771644 31 C 8.195133 11.699473 14.739938 8.498159 10.005598 32 H 2.771164 2.347931 6.063745 3.303352 4.110104 33 H 3.289646 3.892082 7.444151 2.590750 2.073110 34 H 3.410938 2.304029 6.353717 3.353833 2.059436 35 H 4.378514 4.967864 6.950237 2.520291 5.186506 36 H 4.785722 3.932297 5.456689 3.092694 5.175442 37 H 3.819363 4.623046 7.071723 3.841415 5.939489 38 H 5.213685 4.605831 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866055 40 H 6.931586 2.571326 2.608550 5.840306 5.215850 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869568 3.426825 6.118117 4.878677 2.132741 43 H 2.448619 6.810534 11.104261 6.191321 6.690759 44 H 8.018329 6.370905 7.118906 4.616657 3.130240 45 H 4.440944 8.692582 12.672471 7.060907 7.972132 46 H 4.900065 7.430953 10.148456 3.969997 5.991793 47 H 6.784564 10.849295 14.532729 8.520225 9.639179 48 H 7.115453 9.891027 12.413431 6.222507 8.099953 6 7 8 9 10 6 N 0.000000 7 N 5.073951 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610276 10.646671 12.631246 0.000000 10 C 3.225519 2.977055 4.497124 10.368718 0.000000 11 C 2.494565 4.454915 5.940358 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397245 1.547147 13 C 4.669055 3.428180 4.405822 11.816215 1.535060 14 C 3.024784 5.381841 7.023778 10.095919 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556954 16 C 5.518748 4.310428 4.675747 12.915278 2.578405 17 C 5.498349 3.720733 4.735542 12.214076 2.547520 18 C 1.376899 5.975923 7.738777 6.866181 4.436943 19 C 6.849912 5.235664 5.228213 14.214388 3.868260 20 C 6.833825 4.748451 5.279655 13.569546 3.843523 21 C 6.037212 2.198828 1.322792 12.228888 3.601933 22 C 2.314201 6.469313 7.936553 7.777842 4.815226 23 C 7.395295 5.394489 5.489157 14.490001 4.333708 24 C 2.452437 6.680761 8.575516 5.396151 5.542291 25 C 6.382905 1.324001 1.353016 11.677902 4.126075 26 C 3.742251 7.863668 9.648047 4.833224 6.833453 27 C 2.826976 6.471618 8.546566 4.835884 5.595179 28 C 4.876279 8.714817 10.565534 3.510769 7.929401 29 C 4.212095 7.477468 9.566355 3.513262 6.886443 30 C 5.070274 8.547299 10.533273 2.592311 7.958392 31 C 6.465507 9.675142 11.665367 1.162981 9.275063 32 H 3.328931 4.971146 6.098465 10.937707 2.144468 33 H 2.938060 2.728762 4.164271 9.415345 2.158745 34 H 4.041627 3.302527 3.920523 11.078122 2.193748 35 H 2.791938 5.283264 7.165774 9.308200 2.826724 36 H 4.061823 5.508578 6.980818 11.058175 2.766534 37 H 3.260287 6.386794 7.984139 10.143988 3.501833 38 H 3.774990 1.925952 4.058723 9.687454 1.934130 39 H 5.269809 3.571322 4.975142 11.512405 2.705360 40 H 7.581442 6.068692 5.778688 15.052822 4.731482 41 H 7.577021 5.328197 5.871610 13.982720 4.713250 42 H 6.389101 3.228093 2.150899 12.839179 4.010025 43 H 3.357817 7.328758 8.678638 7.750390 5.835049 44 H 7.087629 2.103157 2.149015 11.834653 4.960986 45 H 4.105936 8.283303 9.911607 5.634558 7.129698 46 H 2.443912 5.723283 7.881187 5.656883 4.807867 47 H 5.843631 9.667255 11.442209 3.490778 8.910950 48 H 4.841602 7.608310 9.757068 3.495431 7.210156 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435595 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905388 2.535113 3.622754 6.123518 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938429 5.550335 7.042413 5.329561 3.583102 25 C 5.643705 3.476756 4.235516 6.570783 6.145167 26 C 6.169786 6.694234 8.339663 6.602514 4.730931 27 C 5.215051 5.789274 7.050688 5.375182 4.117688 28 C 7.360032 7.817319 9.441146 7.677025 5.977576 29 C 6.577043 7.055036 8.319611 6.646165 5.503327 30 C 7.541239 7.980813 9.438547 7.701966 6.306681 31 C 8.915675 9.301364 10.737033 9.008113 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764701 1.090007 2.830960 4.236135 3.116191 35 H 2.164129 4.177056 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746616 39 H 3.751846 3.874704 2.129061 3.629618 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624070 5.718021 3.427586 5.387091 7.027504 42 H 5.095845 2.875903 3.927151 6.401565 5.615644 43 H 4.949361 5.456333 7.194786 5.796494 3.499361 44 H 6.491721 4.459672 5.035295 7.286221 6.982977 45 H 6.358106 6.878768 8.610597 6.908357 4.862722 46 H 4.558426 5.182082 6.200676 4.615571 3.706009 47 H 8.301078 8.724031 10.427188 8.651732 6.875907 48 H 7.039291 7.481976 8.566456 6.976551 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755290 4.310228 6.809759 4.518642 4.996300 22 C 6.656194 7.297198 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168526 25 C 4.894758 4.354074 7.237853 5.569226 5.086684 26 C 9.127491 9.159555 2.511587 10.493208 10.524666 27 C 8.107852 7.575963 2.480669 9.411101 8.948713 28 C 10.321220 10.152114 3.780704 11.679795 11.530570 29 C 9.427917 8.743512 3.760705 10.714183 10.106059 30 C 10.462556 9.972273 4.273897 11.786861 11.347206 31 C 11.807377 11.189345 5.703207 13.117345 12.554711 32 H 2.738682 3.843874 4.309070 3.965701 4.809867 33 H 4.138443 4.493407 3.607652 5.471461 5.750348 34 H 2.893012 4.128591 4.767426 4.172083 5.124040 35 H 4.569121 3.844841 4.088380 5.589675 4.998900 36 H 3.378499 2.996094 5.344813 4.159298 3.841981 37 H 4.550114 4.626078 4.298219 5.510570 5.572314 38 H 4.027173 2.917033 4.923152 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681457 4.797790 7.083152 4.371916 5.362616 43 H 7.574301 8.336876 2.219292 8.914750 9.587476 44 H 5.783231 4.907160 7.943568 6.353987 5.546867 45 H 9.253767 9.553601 2.745244 10.621345 10.892349 46 H 7.341391 6.612886 2.665625 8.600285 7.974755 47 H 11.254627 11.183740 4.657329 12.621737 12.560747 48 H 9.765419 8.823581 4.628496 10.997366 10.153471 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065779 8.848587 0.000000 24 C 7.792450 2.540159 9.803150 0.000000 25 C 2.088318 7.661289 5.630090 7.918540 0.000000 26 C 8.851394 3.032193 11.106278 1.402987 9.050921 27 C 7.930068 3.775238 9.758719 1.402678 7.698220 28 C 9.879665 4.415258 12.209360 2.425239 9.864281 29 C 9.060518 4.958137 10.992453 2.425382 8.634667 30 C 9.979896 5.222073 12.164123 2.803842 9.679812 31 C 11.201507 6.627848 13.434238 4.233171 10.750002 32 H 4.947336 4.214904 4.833764 5.688160 6.037780 33 H 3.205685 3.820980 6.133926 4.623980 3.869279 34 H 2.649134 4.593442 5.115242 6.025272 4.136432 35 H 6.397500 4.862029 5.743173 4.889226 6.516802 36 H 6.149963 5.780856 4.329906 6.392616 6.577045 37 H 7.006404 4.633982 5.940665 5.357949 7.590263 38 H 3.680801 5.665394 5.137791 5.606099 3.147280 39 H 4.697104 7.280221 3.374801 7.422250 4.300538 40 H 5.026400 8.506839 2.162106 9.978847 6.313534 41 H 5.784530 9.435141 2.144341 9.843347 5.558589 42 H 1.081201 6.936449 5.155701 8.182322 3.147903 43 H 7.607416 1.080565 9.819371 2.949651 8.467670 44 H 3.133651 8.481635 6.222728 8.482690 1.081334 45 H 9.022666 2.737012 11.352031 2.164309 9.449707 46 H 7.309940 4.035903 8.850436 2.145746 6.970395 47 H 10.742420 5.077365 13.201402 3.408886 10.787381 48 H 9.372471 5.899545 11.143877 3.409092 8.716679 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810155 6.137408 8.076995 7.516410 8.392070 33 H 5.716630 4.913641 6.811584 6.150898 7.004310 34 H 7.061225 6.471587 8.276106 7.777666 8.598582 35 H 6.222048 4.681336 7.161931 5.866671 7.015297 36 H 7.683680 6.360637 8.741670 7.599565 8.710865 37 H 6.510943 5.556115 7.609405 6.806623 7.744246 38 H 6.936649 5.244638 7.785598 6.317963 7.521586 39 H 8.811552 7.019141 9.696232 8.094235 9.382617 40 H 11.148405 10.234063 12.384025 11.564574 12.581120 41 H 11.224396 9.493880 12.157797 10.573597 11.867257 42 H 9.172667 8.482688 10.282025 9.669639 10.513947 43 H 2.926503 4.321255 4.262383 5.322705 5.304155 44 H 9.613613 8.111341 10.314289 8.924561 10.002774 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263547 0.000000 34 H 9.958583 2.611846 1.780343 0.000000 35 H 8.257366 3.059554 4.242085 4.737530 0.000000 36 H 9.989864 2.501010 4.711166 4.534435 1.776647 37 H 9.054057 2.479002 4.849973 4.878904 1.774639 38 H 8.686694 4.034336 2.585393 3.458181 3.474123 39 H 10.530979 4.299395 4.528267 4.585513 3.528660 40 H 13.938370 4.494637 6.149185 4.652192 6.463426 41 H 13.012006 5.787592 6.604601 6.125177 5.557260 42 H 11.782192 4.908989 3.592253 2.550533 6.832421 43 H 6.639449 5.148675 4.663672 5.376070 5.918430 44 H 10.974775 6.969643 4.762683 5.188528 7.113231 45 H 4.582565 6.843813 5.922750 7.083116 6.687635 46 H 4.600573 5.566150 4.424464 5.963697 3.823715 47 H 2.673619 8.956550 7.701486 9.117148 8.181557 48 H 2.675608 8.044566 6.640953 8.301167 6.083948 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136412 4.685591 2.431613 0.000000 40 H 4.968737 6.161685 6.061820 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502343 4.298725 42 H 6.416388 7.182855 4.510511 5.360226 4.660062 43 H 6.816813 5.595021 6.660492 8.341605 9.345371 44 H 7.260885 8.336728 3.672705 4.689562 7.132966 45 H 7.995265 6.722453 7.465098 9.317530 11.187426 46 H 5.528231 4.943687 4.332777 5.999787 9.475935 47 H 9.728065 8.523228 8.816531 10.754363 13.287983 48 H 7.844810 7.220422 6.403077 8.068143 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480481 7.601256 0.000000 44 H 5.831086 4.164493 9.289947 0.000000 45 H 11.663238 9.220887 2.266875 10.095244 0.000000 46 H 8.473798 7.927291 4.788887 7.358997 4.295808 47 H 13.209493 11.097369 4.713986 11.244259 2.455381 48 H 10.516984 10.071878 6.344088 8.886210 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706953938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3406 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2441 677. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000209 -0.000001334 -0.000000935 2 9 0.000000202 -0.000001127 -0.000000181 3 9 -0.000000028 0.000000416 -0.000000024 4 8 -0.000000075 0.000000608 0.000000260 5 7 -0.000000204 -0.000000457 0.000001600 6 7 -0.000000066 -0.000000012 -0.000000580 7 7 -0.000000010 0.000000137 0.000001442 8 7 -0.000000092 -0.000000773 0.000002426 9 7 -0.000000177 0.000001276 -0.000000031 10 6 -0.000000034 -0.000000060 0.000000056 11 6 0.000000080 -0.000000178 -0.000000709 12 6 0.000000047 -0.000000696 0.000000543 13 6 -0.000000010 0.000000153 -0.000000074 14 6 0.000000065 0.000000444 -0.000001260 15 6 0.000000264 -0.000000473 -0.000000787 16 6 0.000000001 -0.000000422 -0.000000250 17 6 -0.000000145 0.000000748 0.000000178 18 6 -0.000000015 -0.000000449 -0.000000799 19 6 0.000000073 -0.000000366 -0.000000136 20 6 -0.000000112 0.000000885 0.000000195 21 6 -0.000000112 -0.000000797 0.000001628 22 6 0.000000260 -0.000001239 -0.000000694 23 6 -0.000000020 0.000000338 -0.000000100 24 6 0.000000153 -0.000000078 -0.000000510 25 6 -0.000000288 0.000000198 0.000002243 26 6 0.000000205 -0.000000383 -0.000000588 27 6 -0.000000047 0.000000591 -0.000000417 28 6 0.000000039 -0.000000058 -0.000000562 29 6 0.000000001 0.000000960 -0.000000129 30 6 0.000000006 0.000000657 -0.000000333 31 6 -0.000000280 0.000000925 -0.000000064 32 1 0.000000169 -0.000000621 -0.000000923 33 1 0.000000055 -0.000000623 0.000000608 34 1 0.000000131 -0.000001112 0.000000394 35 1 -0.000000037 0.000000881 -0.000001053 36 1 0.000000039 0.000000643 -0.000001248 37 1 0.000000105 0.000000314 -0.000001787 38 1 -0.000000177 0.000000680 0.000000781 39 1 -0.000000191 0.000001207 0.000000290 40 1 0.000000127 -0.000000808 -0.000000290 41 1 -0.000000209 0.000001410 0.000000246 42 1 0.000000119 -0.000001352 0.000001412 43 1 0.000000317 -0.000001592 -0.000000867 44 1 -0.000000274 0.000000474 0.000002625 45 1 0.000000187 -0.000000950 -0.000000821 46 1 -0.000000109 0.000000864 -0.000000209 47 1 0.000000075 -0.000000347 -0.000000592 48 1 -0.000000219 0.000001494 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002625 RMS 0.000000723 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 0.000000046 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= -8.19D-12 DEPred=-2.35D-11 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.13530683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00001 -0.00001 0.00482 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13689 0.00000 0.00000 0.00001 0.00001 3.13690 D106 -0.00270 -0.00000 0.00000 0.00001 0.00001 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00001 0.00001 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000056 0.000004 NO Predicted change in Energy=-3.576109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730739 2.573134 2 9 0 -3.567920 -1.090238 1.752926 3 9 0 -7.014342 -1.105424 -1.411771 4 8 0 -0.869915 0.259131 -1.274018 5 7 0 -2.106317 2.040715 0.703497 6 7 0 1.543504 -1.027867 0.242232 7 7 0 -1.797472 2.734080 -0.414068 8 7 0 -3.462458 3.760843 0.708615 9 7 0 8.630866 0.988171 -1.660709 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890256 -1.574974 0.260688 12 6 0 -1.417054 0.802583 1.005385 13 6 0 -3.035681 -0.462137 -0.472678 14 6 0 -0.804274 -2.529795 -0.933122 15 6 0 0.472518 -1.397053 0.874955 16 6 0 -3.968321 -0.881654 0.476785 17 6 0 -3.517369 -0.273623 -1.770359 18 6 0 2.644714 -0.978634 1.067315 19 6 0 -5.305811 -1.104435 0.193767 20 6 0 -4.851169 -0.484623 -2.106003 21 6 0 -3.101107 2.664929 1.355282 22 6 0 2.396623 -1.327549 2.372468 23 6 0 -5.725531 -0.896826 -1.112156 24 6 0 3.938130 -0.566813 0.502321 25 6 0 -2.640862 3.753588 -0.366365 26 6 0 5.121910 -0.608955 1.254161 27 6 0 3.997763 -0.117133 -0.824984 28 6 0 6.328517 -0.209913 0.703458 29 6 0 5.199930 0.283594 -1.386368 30 6 0 6.375440 0.240827 -0.624077 31 6 0 7.618772 0.652808 -1.196248 32 1 0 -1.537147 -2.017063 1.025084 33 1 0 -0.355843 1.022713 1.147684 34 1 0 -1.831620 0.413281 1.935275 35 1 0 -0.144037 -2.117002 -1.697071 36 1 0 -1.793256 -2.690959 -1.369770 37 1 0 -0.407317 -3.496444 -0.612098 38 1 0 -1.048429 1.217805 -1.335561 39 1 0 -2.809539 0.040329 -2.529201 40 1 0 -5.992641 -1.428043 0.966584 41 1 0 -5.212709 -0.335066 -3.117059 42 1 0 -3.517961 2.295135 2.281824 43 1 0 3.079461 -1.364557 3.209118 44 1 0 -2.653883 4.514886 -1.134179 45 1 0 5.107752 -0.963743 2.279587 46 1 0 3.082853 -0.086559 -1.406102 47 1 0 7.238767 -0.247380 1.292426 48 1 0 5.236094 0.631608 -2.413324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679034 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083336 3.611157 6.201715 2.934841 0.000000 6 N 2.562673 5.330361 8.716563 3.127294 4.790632 7 N 5.942560 4.738750 6.553849 2.779433 1.350959 8 N 7.164018 4.963334 6.386899 4.786866 2.190430 9 N 9.355745 12.836786 15.786628 9.536554 11.044655 10 C 3.867711 2.900774 5.673228 1.404074 2.478235 11 C 2.835579 3.103487 6.365691 2.391585 3.840325 12 C 3.680099 2.961049 6.388487 2.406320 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917426 14 C 3.915051 4.113991 6.389279 2.810450 5.026271 15 C 1.751724 4.146096 7.833725 3.027071 4.300934 16 C 5.226468 1.353649 3.590955 3.737221 3.472564 17 C 6.256460 3.617036 3.612381 2.745759 3.669767 18 C 2.539318 6.251347 9.972929 4.400741 5.641022 19 C 6.530439 2.334832 2.344533 4.867328 4.515369 20 C 7.399079 4.111548 2.355137 4.134701 4.669565 21 C 5.965343 3.804907 6.097996 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146327 5.865759 23 C 7.491587 3.591850 1.339521 4.993940 5.002445 24 C 3.981114 7.627502 11.131509 5.191808 6.585971 25 C 7.083202 5.367819 6.620438 4.021358 2.089085 26 C 4.708440 8.717428 12.435526 6.561039 7.718241 27 C 4.974111 8.051839 11.071924 4.902805 6.652244 28 C 6.082935 9.990787 13.539129 7.479829 8.729934 29 C 6.292521 9.413702 12.293025 6.070934 7.799760 30 C 6.769717 10.309815 13.480323 7.274471 8.771673 31 C 8.195135 11.699484 14.739941 8.498167 10.005632 32 H 2.771163 2.347935 6.063746 3.303351 4.110102 33 H 3.289642 3.892084 7.444151 2.590747 2.073110 34 H 3.410928 2.304031 6.353722 3.353833 2.059436 35 H 4.378515 4.967866 6.950236 2.520294 5.186509 36 H 4.785723 3.932298 5.456686 3.092694 5.175440 37 H 3.819368 4.623048 7.071720 3.841417 5.939488 38 H 5.213681 4.605828 6.402758 0.977092 2.440095 39 H 6.464820 4.493321 4.499085 2.320668 3.866058 40 H 6.931588 2.571326 2.608550 5.840306 5.215843 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869561 3.426803 6.118099 4.878675 2.132741 43 H 2.448618 6.810538 11.104262 6.191320 6.690763 44 H 8.018326 6.370891 7.118887 4.616659 3.130240 45 H 4.440945 8.692563 12.672464 7.060880 7.972052 46 H 4.900068 7.430990 10.148471 3.970054 5.991927 47 H 6.784564 10.849283 14.532723 8.520206 9.639128 48 H 7.115456 9.891060 12.413443 6.222548 8.100071 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943263 2.255401 0.000000 9 N 7.610275 10.646715 12.631305 0.000000 10 C 3.225522 2.977056 4.497119 10.368728 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563405 2.426983 3.608746 10.397268 1.547147 13 C 4.669057 3.428177 4.405808 11.816223 1.535060 14 C 3.024782 5.381844 7.023771 10.095906 2.552081 15 C 1.297555 4.886788 6.489653 8.870035 2.556954 16 C 5.518751 4.310422 4.675726 12.915287 2.578405 17 C 5.498349 3.720732 4.735529 12.214080 2.547520 18 C 1.376899 5.975931 7.738789 6.866181 4.436944 19 C 6.849915 5.235657 5.228187 14.214395 3.868260 20 C 6.833825 4.748448 5.279638 13.569549 3.843523 21 C 6.037221 2.198828 1.322792 12.228937 3.601928 22 C 2.314201 6.469315 7.936558 7.777844 4.815225 23 C 7.395296 5.394483 5.489133 14.490005 4.333707 24 C 2.452438 6.680778 8.575539 5.396151 5.542295 25 C 6.382917 1.324002 1.353016 11.677958 4.126074 26 C 3.742256 7.863633 9.648011 4.833223 6.833441 27 C 2.826972 6.471709 8.546667 4.835884 5.595206 28 C 4.876282 8.714795 10.565515 3.510769 7.929393 29 C 4.212092 7.477559 9.566461 3.513262 6.886468 30 C 5.070274 8.547333 10.533319 2.592311 7.958401 31 C 6.465506 9.675182 11.665421 1.162981 9.275073 32 H 3.328931 4.971146 6.098456 10.937705 2.144467 33 H 2.938068 2.728761 4.164275 9.415371 2.158745 34 H 4.041629 3.302527 3.920522 11.078141 2.193748 35 H 2.791936 5.283270 7.165772 9.308187 2.826726 36 H 4.061821 5.508578 6.980806 11.058162 2.766533 37 H 3.260285 6.386797 7.984133 10.143969 3.501833 38 H 3.774995 1.925956 4.058723 9.687477 1.934129 39 H 5.269808 3.571325 4.975136 11.512408 2.705360 40 H 7.581446 6.068683 5.778660 15.052831 4.731482 41 H 7.577020 5.328195 5.871595 13.982720 4.713250 42 H 6.389108 3.228093 2.150898 12.839225 4.010019 43 H 3.357817 7.328764 8.678648 7.750396 5.835049 44 H 7.087642 2.103157 2.149015 11.834716 4.960985 45 H 4.105945 8.283223 9.911516 5.634557 7.129673 46 H 2.443902 5.723435 7.881347 5.656882 4.807915 47 H 5.843636 9.667204 11.442154 3.490778 8.910934 48 H 4.841596 7.608447 9.757224 3.495431 7.210193 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872680 2.486452 0.000000 16 C 3.162574 3.102424 1.395454 3.836066 4.488344 17 C 3.566565 3.643390 1.396974 3.626591 4.917213 18 C 3.674545 4.435598 5.908066 4.278244 2.220476 19 C 4.441060 4.406571 2.451568 4.854417 5.825696 20 C 4.741195 4.809447 2.442182 4.683561 6.169302 21 C 4.905383 2.535112 3.622742 6.123512 5.431502 22 C 3.914640 4.577172 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550344 7.042417 5.329558 3.583102 25 C 5.643704 3.476757 4.235508 6.570782 6.145170 26 C 6.169791 6.694205 8.339654 6.602537 4.730935 27 C 5.215047 5.789332 7.050708 5.375146 4.117686 28 C 7.360035 7.817300 9.441140 7.677041 5.977578 29 C 6.577039 7.055091 8.319630 6.646131 5.503325 30 C 7.541239 7.980832 9.438553 7.701957 6.306682 31 C 8.915674 9.301386 10.737041 9.008102 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141396 2.572126 34 H 2.764700 1.090007 2.830964 4.236134 3.116190 35 H 2.164129 4.177058 3.549552 1.090838 2.741128 36 H 2.172377 4.241193 2.704818 1.093032 3.441905 37 H 2.164955 4.702919 4.016809 1.093180 2.718985 38 H 3.220659 2.405893 2.741522 3.777045 3.746618 39 H 3.751844 3.874706 2.129061 3.629614 4.942292 40 H 5.153078 5.090500 3.427545 5.633995 6.465883 41 H 5.624069 5.718023 3.427586 5.387088 7.027503 42 H 5.095839 2.875903 3.927139 6.401557 5.615644 43 H 4.949360 5.456334 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035286 7.286220 6.982981 45 H 6.358117 6.878705 8.610579 6.908405 4.862729 46 H 4.558417 5.182182 6.200710 4.615503 3.706004 47 H 8.301084 8.723992 10.427176 8.651762 6.875911 48 H 7.039283 7.482057 8.566484 6.976497 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820609 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758233 1.391474 8.154892 2.424832 0.000000 21 C 3.755272 4.310219 6.809768 4.518622 4.996288 22 C 6.656196 7.297196 1.373578 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799712 1.470285 9.264702 9.168527 25 C 4.894744 4.354066 7.237865 5.569209 5.086672 26 C 9.127485 9.159548 2.511588 10.493203 10.524660 27 C 8.107872 7.575977 2.480669 9.411116 8.948724 28 C 10.321216 10.152108 3.780705 11.679792 11.530565 29 C 9.427936 8.743526 3.760706 10.714199 10.106069 30 C 10.462564 9.972276 4.273898 11.786867 11.347208 31 C 11.807385 11.189349 5.703207 13.117351 12.554714 32 H 2.738685 3.843874 4.309069 3.965704 4.809868 33 H 4.138443 4.493407 3.607658 5.471462 5.750347 34 H 2.893016 4.128596 4.767426 4.172087 5.124045 35 H 4.569122 3.844839 4.088379 5.589675 4.998898 36 H 3.378499 2.996089 5.344812 4.159297 3.841977 37 H 4.550114 4.626075 4.298220 5.510569 5.572310 38 H 4.027169 2.917030 4.923156 5.084972 4.237059 39 H 3.350937 1.084173 6.612269 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842262 2.166000 8.925372 3.400319 1.084118 42 H 3.681437 4.797781 7.083160 4.371895 5.362604 43 H 7.574304 8.336876 2.219293 8.914751 9.587476 44 H 5.783216 4.907152 7.943580 6.353970 5.546855 45 H 9.253752 9.553587 2.745246 10.621334 10.892339 46 H 7.341423 6.612912 2.665625 8.600310 7.974774 47 H 11.254616 11.183729 4.657330 12.621728 12.560738 48 H 9.765447 8.823603 4.628496 10.997388 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065762 8.848587 0.000000 24 C 7.792468 2.540160 9.803152 0.000000 25 C 2.088318 7.661293 5.630074 7.918563 0.000000 26 C 8.851359 3.032191 11.106273 1.402987 9.050885 27 C 7.930156 3.775242 9.758731 1.402679 7.698322 28 C 9.879646 4.415258 12.209356 2.425239 9.864260 29 C 9.060608 4.958141 10.992465 2.425382 8.634772 30 C 9.979934 5.222075 12.164126 2.803843 9.679856 31 C 11.201551 6.627850 13.434242 4.233171 10.750054 32 H 4.947328 4.214904 4.833765 5.688160 6.037776 33 H 3.205689 3.820981 6.133926 4.623992 3.869281 34 H 2.649134 4.593437 5.115247 6.025277 4.136432 35 H 6.397498 4.862029 5.743172 4.889223 6.516805 36 H 6.149952 5.780857 4.329903 6.392613 6.577039 37 H 7.006397 4.633985 5.940662 5.357946 7.590262 38 H 3.680800 5.665394 5.137786 5.606108 3.147282 39 H 4.697100 7.280218 3.374801 7.422250 4.300536 40 H 5.026378 8.506841 2.162106 9.978851 6.313516 41 H 5.784520 9.435139 2.144341 9.843347 5.558579 42 H 1.081200 6.936451 5.155684 8.182339 3.147902 43 H 7.607423 1.080565 9.819372 2.949653 8.467679 44 H 3.133651 8.481640 6.222711 8.482714 1.081334 45 H 9.022580 2.737006 11.352022 2.164310 9.449619 46 H 7.310082 4.035909 8.850455 2.145746 6.970560 47 H 10.742368 5.077363 13.201394 3.408886 10.787326 48 H 9.372604 5.899550 11.143894 3.409092 8.716837 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718987 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516404 8.392069 33 H 5.716595 4.913711 6.811562 6.150962 7.004332 34 H 7.061194 6.471636 8.276085 7.777714 8.598596 35 H 6.222072 4.681294 7.161947 5.866633 7.015287 36 H 7.683702 6.360603 8.741685 7.599532 8.710856 37 H 6.510981 5.556059 7.609431 6.806571 7.744232 38 H 6.936627 5.244693 7.785584 6.318016 7.521604 39 H 8.811543 7.019153 9.696225 8.094248 9.382619 40 H 11.148402 10.234079 12.384023 11.564590 12.581127 41 H 11.224390 9.493887 12.157792 10.573603 11.867258 42 H 9.172633 8.482770 10.282005 9.669723 10.513982 43 H 2.926498 4.321264 4.262382 5.322714 5.304160 44 H 9.613577 8.111448 10.314269 8.924674 10.002823 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320177 3.263548 0.000000 34 H 9.958600 2.611845 1.780343 0.000000 35 H 8.257353 3.059554 4.242087 4.737531 0.000000 36 H 9.989853 2.501010 4.711166 4.534434 1.776647 37 H 9.054040 2.479001 4.849976 4.878903 1.774639 38 H 8.686715 4.034335 2.585391 3.458181 3.474125 39 H 10.530982 4.299394 4.528266 4.585517 3.528657 40 H 13.938377 4.494641 6.149186 4.652196 6.463427 41 H 13.012007 5.787593 6.604600 6.125183 5.557256 42 H 11.782234 4.908979 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663677 5.376068 5.918429 44 H 10.974832 6.969640 4.762684 5.188529 7.113234 45 H 4.582563 6.843825 5.922675 7.083052 6.687682 46 H 4.600572 5.566140 4.424584 5.963781 3.823634 47 H 2.673619 8.956556 7.701441 9.117107 8.181587 48 H 2.675608 8.044557 6.641047 8.301238 6.083887 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812335 0.000000 39 H 3.136407 4.685586 2.431611 0.000000 40 H 4.968736 6.161685 6.061816 4.950633 0.000000 41 H 4.505099 6.273829 4.788149 2.502344 4.298725 42 H 6.416376 7.182846 4.510510 5.360222 4.660038 43 H 6.816812 5.595021 6.660494 8.341603 9.345375 44 H 7.260880 8.336728 3.672707 4.689560 7.132946 45 H 7.995310 6.722529 7.465052 9.317516 11.187416 46 H 5.528169 4.943586 4.332878 5.999812 9.475960 47 H 9.728093 8.523275 8.816501 10.754351 13.287975 48 H 7.844757 7.220341 6.403158 8.068163 11.905899 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601263 0.000000 44 H 5.831075 4.164493 9.289958 0.000000 45 H 11.663230 9.220803 2.266857 10.095154 0.000000 46 H 8.473811 7.927421 4.788898 7.359170 4.295808 47 H 13.209485 11.097318 4.713981 11.244203 2.455379 48 H 10.516995 10.072001 6.344099 8.886383 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483285 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704388629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2849 2652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2261 2099. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000380 -0.000001352 -0.000000876 2 9 0.000000178 -0.000001069 -0.000000451 3 9 -0.000000090 0.000000426 -0.000000069 4 8 -0.000000254 0.000000759 0.000000267 5 7 0.000000016 -0.000000512 0.000000837 6 7 0.000000225 -0.000000185 -0.000000622 7 7 -0.000000188 0.000000145 0.000001945 8 7 -0.000000139 -0.000000207 0.000002206 9 7 -0.000000129 0.000001279 -0.000000041 10 6 0.000000059 0.000000100 -0.000000026 11 6 0.000000071 -0.000000122 -0.000000747 12 6 -0.000000057 -0.000000505 0.000000531 13 6 -0.000000062 0.000000002 0.000000354 14 6 0.000000027 0.000000469 -0.000001195 15 6 -0.000000091 -0.000000419 -0.000000774 16 6 0.000000259 -0.000000474 -0.000000092 17 6 -0.000000078 0.000000791 0.000000100 18 6 0.000000315 -0.000000341 -0.000000380 19 6 0.000000034 -0.000000339 -0.000000222 20 6 -0.000000098 0.000000900 0.000000032 21 6 0.000000103 -0.000000905 0.000001788 22 6 0.000000199 -0.000001149 -0.000001035 23 6 -0.000000138 0.000000251 0.000000115 24 6 -0.000000067 -0.000000144 -0.000000571 25 6 -0.000000157 -0.000000298 0.000002193 26 6 -0.000000029 -0.000000465 -0.000000712 27 6 -0.000000045 0.000000578 -0.000000060 28 6 0.000000115 -0.000000076 -0.000000578 29 6 -0.000000154 0.000001000 -0.000000199 30 6 -0.000000111 0.000000561 -0.000000168 31 6 -0.000000005 0.000001067 -0.000000210 32 1 0.000000095 -0.000000675 -0.000000891 33 1 0.000000008 -0.000000632 0.000000629 34 1 0.000000108 -0.000001152 0.000000419 35 1 -0.000000007 0.000000903 -0.000001077 36 1 -0.000000009 0.000000613 -0.000001289 37 1 0.000000152 0.000000263 -0.000001791 38 1 -0.000000043 0.000000600 0.000000720 39 1 -0.000000177 0.000001226 0.000000250 40 1 0.000000143 -0.000000794 -0.000000304 41 1 -0.000000212 0.000001413 0.000000236 42 1 -0.000000063 -0.000001488 0.000001677 43 1 0.000000232 -0.000001567 -0.000000963 44 1 -0.000000311 0.000000456 0.000002679 45 1 0.000000201 -0.000001023 -0.000000822 46 1 -0.000000135 0.000000911 -0.000000226 47 1 0.000000098 -0.000000374 -0.000000629 48 1 -0.000000171 0.000001552 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002679 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000069 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= -1.09D-11 DEPred=-3.58D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-6.15947689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51767 0.48233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 -0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 -0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 0.00000 -0.00000 1.94026 A16 1.97054 0.00000 -0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 -0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 -0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 -0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93116 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 0.00000 2.10954 A38 2.19180 0.00000 -0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 -0.00000 0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 -0.00000 0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 0.00000 -0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 -0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -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 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.682161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730744 2.573137 2 9 0 -3.567917 -1.090233 1.752931 3 9 0 -7.014347 -1.105428 -1.411758 4 8 0 -0.869917 0.259117 -1.274026 5 7 0 -2.106307 2.040717 0.703480 6 7 0 1.543502 -1.027870 0.242235 7 7 0 -1.797459 2.734073 -0.414089 8 7 0 -3.462433 3.760856 0.708592 9 7 0 8.630855 0.988202 -1.660698 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890259 -1.574979 0.260692 12 6 0 -1.417050 0.802583 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529806 -0.933113 15 6 0 0.472516 -1.397057 0.874958 16 6 0 -3.968321 -0.881654 0.476790 17 6 0 -3.517373 -0.273633 -1.770357 18 6 0 2.644712 -0.978637 1.067317 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851174 -0.484633 -2.105997 21 6 0 -3.101090 2.664943 1.355264 22 6 0 2.396621 -1.327554 2.372470 23 6 0 -5.725534 -0.896830 -1.112147 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640841 3.753588 -0.366390 26 6 0 5.121915 -0.609001 1.254148 27 6 0 3.997749 -0.117081 -0.824964 28 6 0 6.328520 -0.209951 0.703447 29 6 0 5.199915 0.283655 -1.386346 30 6 0 6.375433 0.240842 -0.624070 31 6 0 7.618764 0.652832 -1.196239 32 1 0 -1.537150 -2.017063 1.025090 33 1 0 -0.355839 1.022710 1.147675 34 1 0 -1.831619 0.413288 1.935267 35 1 0 -0.144041 -2.117017 -1.697064 36 1 0 -1.793260 -2.690972 -1.369760 37 1 0 -0.407322 -3.496454 -0.612084 38 1 0 -1.048425 1.217791 -1.335573 39 1 0 -2.809545 0.040315 -2.529203 40 1 0 -5.992640 -1.428038 0.966597 41 1 0 -5.212717 -0.335079 -3.117053 42 1 0 -3.517945 2.295158 2.281809 43 1 0 3.079460 -1.364557 3.209120 44 1 0 -2.653857 4.514881 -1.134209 45 1 0 5.107764 -0.963835 2.279558 46 1 0 3.082833 -0.086473 -1.406071 47 1 0 7.238776 -0.247455 1.292402 48 1 0 5.236071 0.631709 -2.413288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790624 7 N 5.942565 4.738757 6.553856 2.779430 1.350959 8 N 7.164025 4.963349 6.386916 4.786866 2.190430 9 N 9.355744 12.836776 15.786628 9.536548 11.044627 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680106 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113989 6.389281 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965350 3.804920 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191807 6.585959 25 C 7.083207 5.367830 6.620452 4.021356 2.089085 26 C 4.708441 8.717428 12.435527 6.561047 7.718253 27 C 4.974110 8.051824 11.071920 4.902790 6.652198 28 C 6.082935 9.990785 13.539131 7.479834 8.729938 29 C 6.292520 9.413687 12.293022 6.070920 7.799713 30 C 6.769716 10.309806 13.480323 7.274467 8.771651 31 C 8.195134 11.699475 14.739940 8.498162 10.005606 32 H 2.771163 2.347931 6.063744 3.303351 4.110104 33 H 3.289648 3.892083 7.444151 2.590749 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950238 2.520292 5.186507 36 H 4.785721 3.932298 5.456689 3.092693 5.175442 37 H 3.819362 4.623047 7.071723 3.841416 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869569 3.426817 6.118108 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690763 44 H 8.018330 6.370902 7.118903 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060895 7.972087 46 H 4.900067 7.430969 10.148465 3.970025 5.991854 47 H 6.784564 10.849285 14.532726 8.520215 9.639146 48 H 7.115454 9.891040 12.413438 6.222526 8.100004 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646682 12.631262 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428181 4.405817 11.816218 1.535060 14 C 3.024785 5.381842 7.023775 10.095915 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310428 4.675741 12.915280 2.578405 17 C 5.498350 3.720734 4.735536 12.214078 2.547520 18 C 1.376899 5.975923 7.738779 6.866181 4.436943 19 C 6.849913 5.235664 5.228205 14.214391 3.868260 20 C 6.833826 4.748453 5.279649 13.569549 3.843523 21 C 6.037213 2.198828 1.322792 12.228902 3.601931 22 C 2.314201 6.469314 7.936556 7.777843 4.815227 23 C 7.395296 5.394490 5.489149 14.490003 4.333708 24 C 2.452437 6.680763 8.575521 5.396151 5.542292 25 C 6.382906 1.324002 1.353016 11.677917 4.126075 26 C 3.742254 7.863643 9.648021 4.833223 6.833446 27 C 2.826974 6.471656 8.546608 4.835884 5.595191 28 C 4.876281 8.714798 10.565515 3.510769 7.929395 29 C 4.212093 7.477504 9.566398 3.513262 6.886454 30 C 5.070274 8.547306 10.533285 2.592311 7.958395 31 C 6.465506 9.675152 11.665381 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937706 2.144467 33 H 2.938060 2.728761 4.164272 9.415351 2.158745 34 H 4.041625 3.302527 3.920523 11.078125 2.193748 35 H 2.791938 5.283265 7.165773 9.308196 2.826725 36 H 4.061823 5.508578 6.980814 11.058171 2.766534 37 H 3.260288 6.386795 7.984137 10.143982 3.501833 38 H 3.774990 1.925953 4.058722 9.687460 1.934130 39 H 5.269810 3.571324 4.975138 11.512408 2.705360 40 H 7.581442 6.068691 5.778680 15.052824 4.731482 41 H 7.577022 5.328199 5.871604 13.982722 4.713250 42 H 6.389102 3.228093 2.150899 12.839192 4.010022 43 H 3.357817 7.328762 8.678645 7.750393 5.835050 44 H 7.087631 2.103157 2.149015 11.834669 4.960986 45 H 4.105941 8.283257 9.911554 5.634558 7.129685 46 H 2.443906 5.723352 7.881259 5.656882 4.807889 47 H 5.843634 9.667221 11.442171 3.490778 8.910941 48 H 4.841598 7.608369 9.757134 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917214 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550336 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145167 26 C 6.169789 6.694216 8.339658 6.602527 4.730933 27 C 5.215049 5.789299 7.050698 5.375165 4.117687 28 C 7.360034 7.817305 9.441142 7.677035 5.977577 29 C 6.577041 7.055058 8.319620 6.646150 5.503325 30 C 7.541239 7.980817 9.438549 7.701964 6.306682 31 C 8.915674 9.301369 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465880 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878733 8.610587 6.908383 4.862726 46 H 4.558421 5.182127 6.200692 4.615538 3.706006 47 H 8.301082 8.724007 10.427181 8.651749 6.875909 48 H 7.039287 7.482011 8.566469 6.976526 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809760 4.518635 4.996294 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894755 4.354072 7.237855 5.569222 5.086681 26 C 9.127486 9.159552 2.511587 10.493204 10.524664 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321215 10.152112 3.780704 11.679792 11.530568 29 C 9.427924 8.743520 3.760706 10.714190 10.106065 30 C 10.462558 9.972275 4.273898 11.786862 11.347208 31 C 11.807379 11.189347 5.703207 13.117346 12.554714 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172084 5.124041 35 H 4.569122 3.844842 4.088380 5.589676 4.998901 36 H 3.378500 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626078 4.298220 5.510569 5.572313 38 H 4.027173 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797784 7.083154 4.371907 5.362609 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783228 4.907159 7.943570 6.353984 5.546865 45 H 9.253758 9.553595 2.745245 10.621337 10.892345 46 H 7.341406 6.612900 2.665625 8.600297 7.974766 47 H 11.254619 11.183735 4.657330 12.621731 12.560744 48 H 9.765431 8.823593 4.628496 10.997376 10.153481 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792453 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630087 7.918544 0.000000 26 C 8.851370 3.032192 11.106275 1.402987 9.050895 27 C 7.930105 3.775240 9.758725 1.402679 7.698263 28 C 9.879648 4.415258 12.209358 2.425239 9.864261 29 C 9.060554 4.958139 10.992460 2.425382 8.634709 30 C 9.979906 5.222074 12.164125 2.803842 9.679823 31 C 11.201519 6.627849 13.434240 4.233171 10.750015 32 H 4.947333 4.214904 4.833763 5.688160 6.037778 33 H 3.205687 3.820981 6.133926 4.623981 3.869279 34 H 2.649134 4.593440 5.115243 6.025271 4.136432 35 H 6.397499 4.862029 5.743175 4.889226 6.516802 36 H 6.149959 5.780856 4.329906 6.392616 6.577043 37 H 7.006402 4.633982 5.940664 5.357949 7.590263 38 H 3.680800 5.665395 5.137791 5.606101 3.147280 39 H 4.697101 7.280221 3.374801 7.422252 4.300537 40 H 5.026393 8.506838 2.162106 9.978847 6.313530 41 H 5.784525 9.435141 2.144341 9.843349 5.558587 42 H 1.081201 6.936451 5.155693 8.182326 3.147902 43 H 7.607421 1.080565 9.819371 2.949652 8.467676 44 H 3.133651 8.481637 6.222725 8.482695 1.081334 45 H 9.022618 2.737009 11.352026 2.164310 9.449656 46 H 7.310004 4.035906 8.850446 2.145746 6.970470 47 H 10.742386 5.077364 13.201397 3.408886 10.787343 48 H 9.372528 5.899548 11.143886 3.409092 8.716746 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516407 8.392070 33 H 5.716608 4.913670 6.811568 6.150924 7.004314 34 H 7.061206 6.471607 8.276091 7.777685 8.598584 35 H 6.222062 4.681317 7.161941 5.866654 7.015295 36 H 7.683693 6.360621 8.741680 7.599551 8.710863 37 H 6.510965 5.556089 7.609421 6.806600 7.744242 38 H 6.936635 5.244662 7.785587 6.317985 7.521591 39 H 8.811549 7.019149 9.696231 8.094243 9.382620 40 H 11.148401 10.234069 12.384021 11.564580 12.581121 41 H 11.224395 9.493886 12.157797 10.573602 11.867260 42 H 9.172644 8.482723 10.282008 9.669674 10.513956 43 H 2.926500 4.321260 4.262383 5.322710 5.304158 44 H 9.613586 8.111385 10.314268 8.924605 10.002786 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320158 3.263548 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878903 1.774639 38 H 8.686699 4.034336 2.585391 3.458180 3.474123 39 H 10.530982 4.299394 4.528266 4.585514 3.528661 40 H 13.938371 4.494637 6.149185 4.652193 6.463427 41 H 13.012009 5.787591 6.604601 6.125179 5.557261 42 H 11.782204 4.908985 3.592256 2.550534 6.832419 43 H 6.639452 5.148674 4.663677 5.376070 5.918429 44 H 10.974790 6.969642 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922708 7.083081 6.687660 46 H 4.600573 5.566145 4.424519 5.963735 3.823676 47 H 2.673619 8.956554 7.701458 9.117123 8.181574 48 H 2.675608 8.044562 6.640994 8.301197 6.083920 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660052 43 H 6.816811 5.595018 6.660495 8.341606 9.345370 44 H 7.260883 8.336728 3.672705 4.689562 7.132962 45 H 7.995289 6.722494 7.465073 9.317525 11.187418 46 H 5.528201 4.943638 4.332824 5.999801 9.475946 47 H 9.728081 8.523255 8.816513 10.754359 13.287976 48 H 7.844785 7.220384 6.403113 8.068155 11.905887 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831085 4.164493 9.289953 0.000000 45 H 11.663235 9.220840 2.266866 10.095191 0.000000 46 H 8.473807 7.927351 4.788893 7.359075 4.295808 47 H 13.209491 11.097336 4.713983 11.244220 2.455380 48 H 10.516993 10.071931 6.344093 8.886284 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706039493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2317 1078. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000268 -0.000001380 -0.000000914 2 9 0.000000178 -0.000001120 -0.000000226 3 9 -0.000000069 0.000000414 -0.000000049 4 8 -0.000000101 0.000000609 0.000000268 5 7 -0.000000185 -0.000000389 0.000001398 6 7 -0.000000008 -0.000000102 -0.000000604 7 7 -0.000000115 0.000000097 0.000001570 8 7 -0.000000157 -0.000000681 0.000002407 9 7 -0.000000218 0.000001256 -0.000000008 10 6 -0.000000032 -0.000000026 0.000000039 11 6 0.000000089 -0.000000200 -0.000000741 12 6 0.000000051 -0.000000632 0.000000563 13 6 -0.000000027 0.000000107 -0.000000023 14 6 0.000000042 0.000000466 -0.000001248 15 6 0.000000184 -0.000000388 -0.000000762 16 6 0.000000099 -0.000000422 -0.000000223 17 6 -0.000000112 0.000000766 0.000000192 18 6 0.000000080 -0.000000455 -0.000000698 19 6 0.000000030 -0.000000367 -0.000000171 20 6 -0.000000100 0.000000893 0.000000144 21 6 -0.000000021 -0.000000867 0.000001679 22 6 0.000000206 -0.000001159 -0.000000772 23 6 -0.000000007 0.000000323 -0.000000013 24 6 0.000000109 -0.000000096 -0.000000513 25 6 -0.000000151 0.000000108 0.000002201 26 6 0.000000127 -0.000000426 -0.000000627 27 6 -0.000000080 0.000000609 -0.000000318 28 6 0.000000019 -0.000000095 -0.000000480 29 6 -0.000000124 0.000000969 -0.000000189 30 6 -0.000000080 0.000000610 -0.000000250 31 6 0.000000002 0.000001035 -0.000000203 32 1 0.000000173 -0.000000634 -0.000000914 33 1 0.000000041 -0.000000637 0.000000620 34 1 0.000000118 -0.000001115 0.000000396 35 1 -0.000000031 0.000000882 -0.000001060 36 1 0.000000034 0.000000638 -0.000001257 37 1 0.000000118 0.000000299 -0.000001791 38 1 -0.000000161 0.000000678 0.000000766 39 1 -0.000000198 0.000001208 0.000000276 40 1 0.000000132 -0.000000806 -0.000000284 41 1 -0.000000209 0.000001411 0.000000243 42 1 0.000000080 -0.000001365 0.000001463 43 1 0.000000296 -0.000001577 -0.000000886 44 1 -0.000000298 0.000000492 0.000002629 45 1 0.000000200 -0.000000974 -0.000000829 46 1 -0.000000104 0.000000877 -0.000000217 47 1 0.000000111 -0.000000352 -0.000000588 48 1 -0.000000200 0.000001520 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002629 RMS 0.000000721 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 0.000000023 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.27D-12 DEPred=-2.68D-11 R= 8.48D-02 Trust test= 8.48D-02 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.38209450D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 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2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 0.00000 0.00000 -0.00000 -0.00000 1.02160 D60 -3.11831 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 -0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 -0.00000 0.00000 -0.00001 -0.00001 1.93800 D64 -1.23222 -0.00000 0.00000 -0.00001 -0.00001 -1.23222 D65 -2.16752 -0.00000 0.00000 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-3.13603 D102 0.01370 -0.00000 0.00000 -0.00000 -0.00000 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.188103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730737 2.573135 2 9 0 -3.567919 -1.090239 1.752927 3 9 0 -7.014343 -1.105428 -1.411768 4 8 0 -0.869916 0.259128 -1.274020 5 7 0 -2.106315 2.040716 0.703492 6 7 0 1.543504 -1.027868 0.242232 7 7 0 -1.797469 2.734078 -0.414073 8 7 0 -3.462451 3.760847 0.708609 9 7 0 8.630864 0.988177 -1.660707 10 6 0 -1.555183 -0.221012 -0.146502 11 6 0 -0.890256 -1.574975 0.260689 12 6 0 -1.417054 0.802584 1.005382 13 6 0 -3.035682 -0.462139 -0.472678 14 6 0 -0.804274 -2.529797 -0.933120 15 6 0 0.472517 -1.397053 0.874956 16 6 0 -3.968321 -0.881656 0.476786 17 6 0 -3.517371 -0.273625 -1.770358 18 6 0 2.644714 -0.978634 1.067316 19 6 0 -5.305811 -1.104437 0.193770 20 6 0 -4.851171 -0.484626 -2.106001 21 6 0 -3.101103 2.664934 1.355277 22 6 0 2.396622 -1.327547 2.372469 23 6 0 -5.725532 -0.896829 -1.112153 24 6 0 3.938130 -0.566813 0.502322 25 6 0 -2.640856 3.753589 -0.366372 26 6 0 5.121912 -0.608970 1.254157 27 6 0 3.997759 -0.117117 -0.824977 28 6 0 6.328519 -0.209927 0.703454 29 6 0 5.199926 0.283612 -1.386361 30 6 0 6.375439 0.240830 -0.624075 31 6 0 7.618771 0.652813 -1.196246 32 1 0 -1.537147 -2.017063 1.025086 33 1 0 -0.355844 1.022713 1.147682 34 1 0 -1.831621 0.413283 1.935272 35 1 0 -0.144038 -2.117004 -1.697069 36 1 0 -1.793256 -2.690963 -1.369767 37 1 0 -0.407316 -3.496445 -0.612094 38 1 0 -1.048428 1.217802 -1.335564 39 1 0 -2.809542 0.040326 -2.529201 40 1 0 -5.992640 -1.428046 0.966587 41 1 0 -5.212712 -0.335070 -3.117057 42 1 0 -3.517958 2.295142 2.281819 43 1 0 3.079460 -1.364553 3.209120 44 1 0 -2.653875 4.514885 -1.134188 45 1 0 5.107756 -0.963773 2.279577 46 1 0 3.082847 -0.086532 -1.406092 47 1 0 7.238770 -0.247406 1.292417 48 1 0 5.236088 0.631639 -2.413313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622009 4.273455 6.295631 0.000000 5 N 5.083337 3.611160 6.201716 2.934841 0.000000 6 N 2.562673 5.330359 8.716564 3.127296 4.790631 7 N 5.942560 4.738754 6.553853 2.779432 1.350959 8 N 7.164019 4.963342 6.386906 4.786866 2.190430 9 N 9.355745 12.836783 15.786629 9.536554 11.044650 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680100 2.961050 6.388487 2.406320 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917427 14 C 3.915051 4.113989 6.389279 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300934 16 C 5.226467 1.353649 3.590956 3.737221 3.472566 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251346 9.972929 4.400742 5.641021 19 C 6.530438 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134701 4.669565 21 C 5.965344 3.804913 6.098001 4.204676 1.343158 22 C 1.713465 6.001324 10.145740 5.146328 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627500 11.131510 5.191809 6.585969 25 C 7.083202 5.367824 6.620445 4.021357 2.089085 26 C 4.708441 8.717428 12.435527 6.561043 7.718247 27 C 4.974111 8.051835 11.071923 4.902802 6.652232 28 C 6.082935 9.990787 13.539131 7.479832 8.729938 29 C 6.292521 9.413698 12.293025 6.070931 7.799748 30 C 6.769716 10.309813 13.480324 7.274471 8.771669 31 C 8.195135 11.699482 14.739942 8.498167 10.005628 32 H 2.771164 2.347933 6.063745 3.303351 4.110103 33 H 3.289642 3.892083 7.444151 2.590748 2.073110 34 H 3.410930 2.304030 6.353721 3.353833 2.059436 35 H 4.378516 4.967865 6.950235 2.520293 5.186508 36 H 4.785723 3.932297 5.456687 3.092695 5.175441 37 H 3.819367 4.623047 7.071721 3.841416 5.939488 38 H 5.213681 4.605829 6.402761 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215846 41 H 8.354728 5.195418 2.597564 4.754969 5.467234 42 H 5.869562 3.426810 6.118103 4.878675 2.132741 43 H 2.448618 6.810535 11.104261 6.191321 6.690762 44 H 8.018325 6.370896 7.118894 4.616658 3.130240 45 H 4.440945 8.692565 12.672466 7.060886 7.972065 46 H 4.900068 7.430984 10.148470 3.970046 5.991906 47 H 6.784564 10.849284 14.532724 8.520210 9.639137 48 H 7.115455 9.891054 12.413443 6.222543 8.100053 6 7 8 9 10 6 N 0.000000 7 N 5.073960 0.000000 8 N 6.943262 2.255401 0.000000 9 N 7.610275 10.646708 12.631296 0.000000 10 C 3.225522 2.977055 4.497120 10.368728 0.000000 11 C 2.494565 4.454916 5.940355 10.045558 1.562417 12 C 3.563405 2.426982 3.608746 10.397266 1.547147 13 C 4.669057 3.428179 4.405812 11.816223 1.535060 14 C 3.024782 5.381843 7.023773 10.095908 2.552081 15 C 1.297555 4.886786 6.489652 8.870035 2.556955 16 C 5.518750 4.310425 4.675733 12.915286 2.578404 17 C 5.498350 3.720733 4.735532 12.214081 2.547520 18 C 1.376899 5.975929 7.738786 6.866181 4.436945 19 C 6.849914 5.235661 5.228196 14.214395 3.868260 20 C 6.833826 4.748450 5.279642 13.569551 3.843523 21 C 6.037220 2.198828 1.322792 12.228930 3.601929 22 C 2.314201 6.469314 7.936556 7.777844 4.815225 23 C 7.395297 5.394487 5.489140 14.490005 4.333707 24 C 2.452437 6.680775 8.575535 5.396151 5.542295 25 C 6.382915 1.324002 1.353016 11.677949 4.126074 26 C 3.742255 7.863638 9.648016 4.833223 6.833444 27 C 2.826972 6.471694 8.546650 4.835884 5.595202 28 C 4.876281 8.714798 10.565518 3.510769 7.929395 29 C 4.212092 7.477544 9.566443 3.513262 6.886465 30 C 5.070274 8.547328 10.533311 2.592311 7.958400 31 C 6.465507 9.675176 11.665412 1.162981 9.275072 32 H 3.328931 4.971146 6.098459 10.937706 2.144467 33 H 2.938068 2.728761 4.164274 9.415368 2.158745 34 H 4.041630 3.302527 3.920522 11.078139 2.193748 35 H 2.791936 5.283267 7.165772 9.308189 2.826725 36 H 4.061822 5.508579 6.980810 11.058164 2.766534 37 H 3.260284 6.386796 7.984134 10.143970 3.501833 38 H 3.774995 1.925955 4.058723 9.687473 1.934129 39 H 5.269809 3.571324 4.975136 11.512410 2.705360 40 H 7.581444 6.068687 5.778669 15.052830 4.731482 41 H 7.577021 5.328196 5.871598 13.982723 4.713250 42 H 6.389108 3.228093 2.150898 12.839219 4.010020 43 H 3.357817 7.328761 8.678645 7.750395 5.835049 44 H 7.087640 2.103157 2.149015 11.834705 4.960985 45 H 4.105944 8.283235 9.911530 5.634557 7.129678 46 H 2.443904 5.723410 7.881321 5.656882 4.807908 47 H 5.843635 9.667212 11.442162 3.490778 8.910937 48 H 4.841597 7.608425 9.757198 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488342 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435598 5.908066 4.278244 2.220476 19 C 4.441059 4.406571 2.451568 4.854417 5.825695 20 C 4.741195 4.809446 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622745 6.123513 5.431501 22 C 3.914640 4.577172 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550343 7.042417 5.329559 3.583102 25 C 5.643704 3.476756 4.235511 6.570782 6.145169 26 C 6.169791 6.694211 8.339656 6.602533 4.730934 27 C 5.215047 5.789324 7.050706 5.375151 4.117686 28 C 7.360035 7.817304 9.441142 7.677038 5.977578 29 C 6.577039 7.055083 8.319628 6.646136 5.503325 30 C 7.541239 7.980830 9.438553 7.701958 6.306682 31 C 8.915674 9.301384 10.737040 9.008104 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942293 40 H 5.153077 5.090501 3.427544 5.633994 6.465881 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095840 2.875903 3.927142 6.401559 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035290 7.286220 6.982980 45 H 6.358115 6.878716 8.610582 6.908398 4.862729 46 H 4.558418 5.182166 6.200705 4.615513 3.706004 47 H 8.301083 8.724000 10.427178 8.651757 6.875910 48 H 7.039284 7.482045 8.566481 6.976505 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755278 4.310221 6.809766 4.518628 4.996290 22 C 6.656194 7.297196 1.373577 8.007745 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264701 9.168528 25 C 4.894749 4.354068 7.237862 5.569216 5.086676 26 C 9.127486 9.159550 2.511588 10.493203 10.524662 27 C 8.107869 7.575976 2.480669 9.411114 8.948723 28 C 10.321216 10.152110 3.780705 11.679793 11.530566 29 C 9.427933 8.743525 3.760706 10.714197 10.106069 30 C 10.462563 9.972277 4.273898 11.786866 11.347209 31 C 11.807384 11.189350 5.703207 13.117351 12.554715 32 H 2.738683 3.843874 4.309070 3.965703 4.809867 33 H 4.138443 4.493407 3.607657 5.471462 5.750347 34 H 2.893015 4.128594 4.767427 4.172086 5.124043 35 H 4.569121 3.844839 4.088380 5.589674 4.998898 36 H 3.378498 2.996091 5.344812 4.159297 3.841979 37 H 4.550114 4.626076 4.298218 5.510569 5.572311 38 H 4.027171 2.917032 4.923155 5.084975 4.237061 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681443 4.797782 7.083159 4.371900 5.362606 43 H 7.574302 8.336876 2.219293 8.914750 9.587476 44 H 5.783222 4.907155 7.943577 6.353977 5.546859 45 H 9.253754 9.553590 2.745246 10.621335 10.892342 46 H 7.341418 6.612909 2.665625 8.600307 7.974772 47 H 11.254618 11.183732 4.657330 12.621729 12.560741 48 H 9.765442 8.823601 4.628496 10.997385 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065767 8.848587 0.000000 24 C 7.792465 2.540160 9.803152 0.000000 25 C 2.088318 7.661291 5.630080 7.918558 0.000000 26 C 8.851364 3.032191 11.106274 1.402987 9.050890 27 C 7.930142 3.775242 9.758730 1.402679 7.698305 28 C 9.879649 4.415258 12.209357 2.425239 9.864263 29 C 9.060594 4.958141 10.992464 2.425382 8.634755 30 C 9.979928 5.222075 12.164127 2.803843 9.679849 31 C 11.201544 6.627850 13.434243 4.233172 10.750045 32 H 4.947330 4.214904 4.833764 5.688160 6.037777 33 H 3.205688 3.820980 6.133926 4.623991 3.869280 34 H 2.649134 4.593438 5.115245 6.025277 4.136432 35 H 6.397498 4.862030 5.743172 4.889224 6.516803 36 H 6.149956 5.780857 4.329904 6.392614 6.577041 37 H 7.006399 4.633984 5.940663 5.357944 7.590262 38 H 3.680801 5.665393 5.137789 5.606107 3.147281 39 H 4.697100 7.280219 3.374801 7.422252 4.300536 40 H 5.026385 8.506839 2.162106 9.978850 6.313523 41 H 5.784521 9.435140 2.144341 9.843348 5.558583 42 H 1.081200 6.936451 5.155688 8.182337 3.147902 43 H 7.607421 1.080565 9.819371 2.949653 8.467676 44 H 3.133651 8.481638 6.222718 8.482709 1.081334 45 H 9.022594 2.737007 11.352024 2.164310 9.449632 46 H 7.310059 4.035908 8.850453 2.145745 6.970533 47 H 10.742377 5.077364 13.201395 3.408886 10.787334 48 H 9.372583 5.899550 11.143892 3.409092 8.716811 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516405 8.392070 33 H 5.716602 4.913701 6.811567 6.150953 7.004329 34 H 7.061200 6.471629 8.276089 7.777707 8.598595 35 H 6.222068 4.681301 7.161945 5.866639 7.015289 36 H 7.683698 6.360608 8.741683 7.599538 8.710858 37 H 6.510973 5.556066 7.609425 6.806577 7.744232 38 H 6.936631 5.244684 7.785586 6.318008 7.521602 39 H 8.811546 7.019153 9.696228 8.094248 9.382621 40 H 11.148401 10.234076 12.384022 11.564587 12.581126 41 H 11.224392 9.493888 12.157795 10.573604 11.867260 42 H 9.172639 8.482758 10.282009 9.669710 10.513977 43 H 2.926499 4.321262 4.262383 5.322713 5.304159 44 H 9.613582 8.111430 10.314271 8.924655 10.002814 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320174 3.263548 0.000000 34 H 9.958599 2.611845 1.780343 0.000000 35 H 8.257355 3.059554 4.242086 4.737530 0.000000 36 H 9.989855 2.501010 4.711166 4.534434 1.776647 37 H 9.054041 2.479002 4.849975 4.878903 1.774639 38 H 8.686712 4.034336 2.585391 3.458181 3.474124 39 H 10.530984 4.299395 4.528266 4.585515 3.528658 40 H 13.938376 4.494639 6.149186 4.652195 6.463426 41 H 13.012009 5.787592 6.604600 6.125181 5.557257 42 H 11.782229 4.908982 3.592257 2.550533 6.832417 43 H 6.639454 5.148673 4.663676 5.376068 5.918430 44 H 10.974822 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843823 5.922688 7.083063 6.687676 46 H 4.600573 5.566141 4.424566 5.963768 3.823647 47 H 2.673619 8.956555 7.701449 9.117115 8.181583 48 H 2.675608 8.044558 6.641033 8.301228 6.083897 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685589 2.431612 0.000000 40 H 4.968736 6.161684 6.061818 4.950633 0.000000 41 H 4.505101 6.273831 4.788150 2.502343 4.298725 42 H 6.416379 7.182849 4.510510 5.360221 4.660045 43 H 6.816812 5.595020 6.660493 8.341604 9.345372 44 H 7.260882 8.336728 3.672707 4.689560 7.132954 45 H 7.995303 6.722516 7.465060 9.317520 11.187416 46 H 5.528179 4.943600 4.332862 5.999809 9.475956 47 H 9.728088 8.523266 8.816506 10.754354 13.287976 48 H 7.844766 7.220352 6.403145 8.068162 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480480 7.601261 0.000000 44 H 5.831079 4.164493 9.289954 0.000000 45 H 11.663232 9.220817 2.266861 10.095167 0.000000 46 H 8.473811 7.927401 4.788896 7.359141 4.295808 47 H 13.209487 11.097327 4.713982 11.244211 2.455380 48 H 10.516996 10.071982 6.344097 8.886354 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703920597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3495 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000267 -0.000001294 -0.000000922 2 9 0.000000170 -0.000001091 -0.000000378 3 9 -0.000000043 0.000000423 -0.000000043 4 8 -0.000000151 0.000000686 0.000000234 5 7 0.000000047 -0.000000604 0.000001106 6 7 0.000000152 -0.000000054 -0.000000603 7 7 -0.000000165 0.000000183 0.000001760 8 7 -0.000000076 -0.000000344 0.000002211 9 7 -0.000000134 0.000001294 -0.000000048 10 6 0.000000042 0.000000043 0.000000027 11 6 0.000000088 -0.000000158 -0.000000718 12 6 -0.000000008 -0.000000571 0.000000562 13 6 -0.000000017 0.000000076 0.000000144 14 6 0.000000057 0.000000444 -0.000001234 15 6 0.000000035 -0.000000521 -0.000000726 16 6 0.000000093 -0.000000478 -0.000000041 17 6 -0.000000111 0.000000780 0.000000101 18 6 0.000000181 -0.000000412 -0.000000581 19 6 0.000000090 -0.000000348 -0.000000169 20 6 -0.000000148 0.000000887 0.000000103 21 6 -0.000000009 -0.000000869 0.000001711 22 6 0.000000250 -0.000001188 -0.000000923 23 6 -0.000000096 0.000000298 -0.000000011 24 6 0.000000003 -0.000000099 -0.000000550 25 6 -0.000000286 -0.000000075 0.000002246 26 6 0.000000045 -0.000000458 -0.000000672 27 6 -0.000000046 0.000000607 -0.000000195 28 6 0.000000093 -0.000000092 -0.000000503 29 6 -0.000000152 0.000000982 -0.000000183 30 6 -0.000000095 0.000000607 -0.000000253 31 6 -0.000000090 0.000001000 -0.000000151 32 1 0.000000131 -0.000000637 -0.000000909 33 1 0.000000025 -0.000000637 0.000000626 34 1 0.000000109 -0.000001148 0.000000411 35 1 -0.000000018 0.000000898 -0.000001074 36 1 0.000000010 0.000000631 -0.000001271 37 1 0.000000124 0.000000292 -0.000001784 38 1 -0.000000118 0.000000619 0.000000771 39 1 -0.000000170 0.000001218 0.000000260 40 1 0.000000131 -0.000000800 -0.000000301 41 1 -0.000000209 0.000001412 0.000000238 42 1 -0.000000002 -0.000001441 0.000001604 43 1 0.000000272 -0.000001575 -0.000000917 44 1 -0.000000291 0.000000448 0.000002671 45 1 0.000000205 -0.000001005 -0.000000824 46 1 -0.000000103 0.000000898 -0.000000216 47 1 0.000000105 -0.000000365 -0.000000611 48 1 -0.000000188 0.000001539 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000723 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 0.000000032 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= -1.14D-11 DEPred=-4.19D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.59428686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71126 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 -0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 D14 -2.08763 0.00000 0.00000 0.00001 0.00001 -2.08762 D15 -0.02648 0.00000 0.00000 0.00001 0.00001 -0.02647 D16 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00550 D17 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 -0.00001 -0.00001 -3.11082 D19 0.03748 -0.00000 0.00000 -0.00001 -0.00001 0.03747 D20 -0.00657 0.00000 0.00000 0.00000 0.00000 -0.00657 D21 -3.12136 0.00000 0.00000 0.00000 0.00000 -3.12136 D22 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13376 D24 0.00493 0.00000 0.00000 0.00000 0.00000 0.00493 D25 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 0.00000 0.00000 -0.90783 D31 1.25809 0.00000 0.00000 0.00000 0.00000 1.25810 D32 -2.97603 0.00000 0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 0.00000 0.00000 0.00000 0.00000 -2.97807 D34 -0.81215 0.00000 0.00000 0.00000 0.00000 -0.81215 D35 1.23691 0.00000 0.00000 0.00000 0.00000 1.23691 D36 1.18837 0.00000 0.00000 0.00000 0.00000 1.18838 D37 -2.92889 0.00000 0.00000 0.00000 0.00000 -2.92889 D38 -0.87983 0.00000 0.00000 0.00000 0.00000 -0.87983 D39 1.16345 -0.00000 0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 0.00000 0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 -0.00000 0.00000 -0.00000 -0.00000 -3.06913 D43 1.12959 0.00000 0.00000 -0.00000 -0.00000 1.12959 D44 -0.97027 0.00000 0.00000 -0.00000 -0.00000 -0.97028 D45 -0.96422 -0.00000 0.00000 -0.00000 -0.00000 -0.96422 D46 -3.04869 -0.00000 0.00000 -0.00000 -0.00000 -3.04869 D47 1.13463 -0.00000 0.00000 -0.00000 -0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 -0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02160 D60 -3.11832 0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93800 0.00000 0.00000 0.00001 0.00001 1.93801 D64 -1.23222 0.00000 0.00000 0.00001 0.00001 -1.23221 D65 -2.16753 0.00000 0.00000 0.00001 0.00001 -2.16752 D66 0.94543 0.00000 0.00000 0.00001 0.00001 0.94544 D67 -0.10039 0.00000 0.00000 0.00001 0.00001 -0.10038 D68 3.01257 0.00000 0.00000 0.00001 0.00001 3.01258 D69 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D70 -3.13973 0.00000 0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D80 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 -0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 0.00000 0.00000 0.00001 0.00001 -3.13464 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04042 0.00000 0.00000 0.00004 0.00004 -3.04038 D90 0.10192 0.00000 0.00000 0.00004 0.00004 0.10196 D91 0.10656 0.00000 0.00000 0.00004 0.00004 0.10660 D92 -3.03429 0.00000 0.00000 0.00004 0.00004 -3.03424 D93 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01369 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.195219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730748 2.573137 2 9 0 -3.567916 -1.090231 1.752933 3 9 0 -7.014350 -1.105428 -1.411751 4 8 0 -0.869918 0.259110 -1.274030 5 7 0 -2.106302 2.040717 0.703473 6 7 0 1.543500 -1.027872 0.242235 7 7 0 -1.797452 2.734070 -0.414097 8 7 0 -3.462420 3.760862 0.708585 9 7 0 8.630851 0.988216 -1.660693 10 6 0 -1.555183 -0.221020 -0.146506 11 6 0 -0.890260 -1.574982 0.260692 12 6 0 -1.417048 0.802582 1.005371 13 6 0 -3.035684 -0.462144 -0.472676 14 6 0 -0.804280 -2.529812 -0.933111 15 6 0 0.472514 -1.397060 0.874959 16 6 0 -3.968321 -0.881654 0.476792 17 6 0 -3.517376 -0.273636 -1.770356 18 6 0 2.644710 -0.978640 1.067318 19 6 0 -5.305812 -1.104433 0.193781 20 6 0 -4.851178 -0.484636 -2.105995 21 6 0 -3.101081 2.664949 1.355258 22 6 0 2.396620 -1.327558 2.372470 23 6 0 -5.725537 -0.896831 -1.112142 24 6 0 3.938124 -0.566813 0.502325 25 6 0 -2.640830 3.753588 -0.366399 26 6 0 5.121915 -0.609014 1.254144 27 6 0 3.997744 -0.117064 -0.824957 28 6 0 6.328520 -0.209961 0.703444 29 6 0 5.199909 0.283675 -1.386338 30 6 0 6.375429 0.240850 -0.624066 31 6 0 7.618760 0.652843 -1.196234 32 1 0 -1.537152 -2.017064 1.025092 33 1 0 -0.355836 1.022707 1.147670 34 1 0 -1.831617 0.413289 1.935263 35 1 0 -0.144043 -2.117024 -1.697062 36 1 0 -1.793262 -2.690977 -1.369757 37 1 0 -0.407324 -3.496459 -0.612080 38 1 0 -1.048423 1.217785 -1.335578 39 1 0 -2.809548 0.040310 -2.529203 40 1 0 -5.992640 -1.428036 0.966602 41 1 0 -5.212721 -0.335083 -3.117050 42 1 0 -3.517936 2.295167 2.281804 43 1 0 3.079459 -1.364561 3.209120 44 1 0 -2.653844 4.514880 -1.134220 45 1 0 5.107766 -0.963862 2.279550 46 1 0 3.082826 -0.086447 -1.406061 47 1 0 7.238778 -0.247475 1.292396 48 1 0 5.236063 0.631742 -2.413276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622015 4.273455 6.295631 0.000000 5 N 5.083345 3.611165 6.201720 2.934840 0.000000 6 N 2.562674 5.330353 8.716563 3.127294 4.790619 7 N 5.942567 4.738759 6.553860 2.779429 1.350959 8 N 7.164026 4.963356 6.386924 4.786867 2.190430 9 N 9.355744 12.836771 15.786628 9.536546 11.044614 10 C 3.867716 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680108 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915047 4.113989 6.389283 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472571 17 C 6.256463 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251339 9.972928 4.400744 5.641012 19 C 6.530436 2.334832 2.344533 4.867328 4.515376 20 C 7.399080 4.111548 2.355137 4.134701 4.669567 21 C 5.965352 3.804926 6.098012 4.204676 1.343158 22 C 1.713465 6.001319 10.145739 5.146333 5.865759 23 C 7.491585 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627491 11.131509 5.191807 6.585952 25 C 7.083208 5.367834 6.620458 4.021355 2.089085 26 C 4.708441 8.717426 12.435528 6.561049 7.718253 27 C 4.974109 8.051818 11.071919 4.902785 6.652180 28 C 6.082935 9.990783 13.539131 7.479835 8.729935 29 C 6.292520 9.413681 12.293021 6.070915 7.799694 30 C 6.769716 10.309802 13.480322 7.274465 8.771639 31 C 8.195134 11.699470 14.739941 8.498160 10.005594 32 H 2.771163 2.347929 6.063743 3.303352 4.110104 33 H 3.289649 3.892082 7.444151 2.590750 2.073110 34 H 3.410938 2.304029 6.353717 3.353833 2.059437 35 H 4.378512 4.967865 6.950241 2.520291 5.186506 36 H 4.785720 3.932299 5.456692 3.092692 5.175443 37 H 3.819360 4.623046 7.071725 3.841415 5.939488 38 H 5.213687 4.605831 6.402765 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320668 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215851 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869571 3.426824 6.118113 4.878676 2.132741 43 H 2.448619 6.810531 11.104259 6.191326 6.690762 44 H 8.018331 6.370906 7.118910 4.616656 3.130240 45 H 4.440945 8.692569 12.672468 7.060899 7.972094 46 H 4.900066 7.430961 10.148463 3.970016 5.991828 47 H 6.784565 10.849284 14.532726 8.520218 9.639148 48 H 7.115454 9.891033 12.413437 6.222519 8.099979 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610275 10.646666 12.631241 0.000000 10 C 3.225518 2.977055 4.497124 10.368717 0.000000 11 C 2.494566 4.454915 5.940358 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397241 1.547147 13 C 4.669054 3.428182 4.405822 11.816216 1.535060 14 C 3.024786 5.381841 7.023778 10.095919 2.552082 15 C 1.297555 4.886783 6.489650 8.870035 2.556955 16 C 5.518746 4.310431 4.675748 12.915277 2.578405 17 C 5.498350 3.720736 4.735541 12.214078 2.547520 18 C 1.376899 5.975919 7.738773 6.866181 4.436943 19 C 6.849912 5.235667 5.228214 14.214388 3.868260 20 C 6.833827 4.748455 5.279655 13.569550 3.843523 21 C 6.037208 2.198828 1.322792 12.228884 3.601932 22 C 2.314201 6.469313 7.936554 7.777843 4.815227 23 C 7.395296 5.394493 5.489157 14.490002 4.333708 24 C 2.452437 6.680755 8.575510 5.396151 5.542290 25 C 6.382900 1.324001 1.353016 11.677897 4.126075 26 C 3.742253 7.863643 9.648019 4.833224 6.833447 27 C 2.826974 6.471635 8.546585 4.835885 5.595185 28 C 4.876280 8.714794 10.565508 3.510769 7.929395 29 C 4.212094 7.477483 9.566372 3.513262 6.886448 30 C 5.070274 8.547293 10.533268 2.592311 7.958392 31 C 6.465507 9.675137 11.665361 1.162981 9.275063 32 H 3.328931 4.971146 6.098464 10.937707 2.144467 33 H 2.938054 2.728761 4.164271 9.415340 2.158745 34 H 4.041622 3.302527 3.920523 11.078117 2.193748 35 H 2.791940 5.283264 7.165774 9.308201 2.826725 36 H 4.061825 5.508579 6.980819 11.058175 2.766535 37 H 3.260290 6.386794 7.984139 10.143989 3.501833 38 H 3.774988 1.925952 4.058722 9.687453 1.934130 39 H 5.269811 3.571324 4.975140 11.512409 2.705359 40 H 7.581441 6.068695 5.778689 15.052822 4.731482 41 H 7.577023 5.328200 5.871610 13.982724 4.713250 42 H 6.389097 3.228093 2.150899 12.839175 4.010023 43 H 3.357817 7.328761 8.678641 7.750393 5.835051 44 H 7.087625 2.103157 2.149015 11.834647 4.960986 45 H 4.105940 8.283264 9.911561 5.634558 7.129688 46 H 2.443908 5.723322 7.881228 5.656883 4.807880 47 H 5.843633 9.667222 11.442169 3.490778 8.910942 48 H 4.841599 7.608340 9.757101 3.495431 7.210165 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488340 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905387 2.535113 3.622752 6.123518 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550331 7.042413 5.329563 3.583102 25 C 5.643705 3.476756 4.235517 6.570783 6.145166 26 C 6.169789 6.694216 8.339658 6.602525 4.730933 27 C 5.215050 5.789285 7.050694 5.375172 4.117687 28 C 7.360034 7.817303 9.441142 7.677034 5.977577 29 C 6.577041 7.055045 8.319616 6.646157 5.503326 30 C 7.541239 7.980809 9.438547 7.701967 6.306682 31 C 8.915675 9.301361 10.737034 9.008114 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572121 34 H 2.764700 1.090007 2.830960 4.236135 3.116189 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629619 4.942295 40 H 5.153075 5.090501 3.427544 5.633996 6.465878 41 H 5.624070 5.718021 3.427586 5.387093 7.027505 42 H 5.095844 2.875903 3.927148 6.401564 5.615643 43 H 4.949361 5.456335 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035296 7.286221 6.982976 45 H 6.358111 6.878740 8.610589 6.908377 4.862725 46 H 4.558422 5.182108 6.200686 4.615550 3.706006 47 H 8.301081 8.724009 10.427182 8.651747 6.875909 48 H 7.039288 7.481993 8.566464 6.976536 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755290 4.310227 6.809755 4.518641 4.996298 22 C 6.656192 7.297198 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912752 7.799713 1.470285 9.264697 9.168528 25 C 4.894760 4.354075 7.237849 5.569228 5.086685 26 C 9.127486 9.159554 2.511587 10.493203 10.524665 27 C 8.107856 7.575970 2.480669 9.411104 8.948719 28 C 10.321214 10.152113 3.780704 11.679791 11.530569 29 C 9.427920 8.743518 3.760706 10.714187 10.106065 30 C 10.462556 9.972275 4.273898 11.786860 11.347209 31 C 11.807376 11.189347 5.703207 13.117344 12.554714 32 H 2.738680 3.843872 4.309070 3.965699 4.809865 33 H 4.138443 4.493408 3.607648 5.471461 5.750348 34 H 2.893012 4.128591 4.767421 4.172083 5.124039 35 H 4.569123 3.844844 4.088381 5.589678 4.998904 36 H 3.378502 2.996095 5.344814 4.159301 3.841983 37 H 4.550115 4.626079 4.298221 5.510570 5.572315 38 H 4.027174 2.917036 4.923152 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681454 4.797786 7.083149 4.371913 5.362613 43 H 7.574299 8.336878 2.219292 8.914747 9.587477 44 H 5.783233 4.907162 7.943564 6.353991 5.546871 45 H 9.253758 9.553597 2.745245 10.621337 10.892347 46 H 7.341400 6.612897 2.665625 8.600293 7.974765 47 H 11.254619 11.183737 4.657330 12.621730 12.560745 48 H 9.765426 8.823590 4.628496 10.997372 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065778 8.848586 0.000000 24 C 7.792444 2.540159 9.803151 0.000000 25 C 2.088318 7.661289 5.630093 7.918535 0.000000 26 C 8.851368 3.032192 11.106275 1.402987 9.050894 27 C 7.930085 3.775239 9.758724 1.402678 7.698240 28 C 9.879642 4.415258 12.209358 2.425239 9.864255 29 C 9.060532 4.958139 10.992458 2.425382 8.634684 30 C 9.979891 5.222074 12.164124 2.803842 9.679807 31 C 11.201502 6.627849 13.434240 4.233171 10.749997 32 H 4.947336 4.214904 4.833762 5.688160 6.037780 33 H 3.205686 3.820981 6.133926 4.623975 3.869279 34 H 2.649135 4.593440 5.115242 6.025266 4.136433 35 H 6.397500 4.862028 5.743177 4.889228 6.516802 36 H 6.149963 5.780856 4.329909 6.392617 6.577045 37 H 7.006404 4.633981 5.940666 5.357952 7.590263 38 H 3.680800 5.665396 5.137793 5.606098 3.147279 39 H 4.697102 7.280223 3.374801 7.422253 4.300538 40 H 5.026400 8.506835 2.162106 9.978845 6.313537 41 H 5.784528 9.435142 2.144341 9.843350 5.558591 42 H 1.081201 6.936449 5.155698 8.182317 3.147903 43 H 7.607419 1.080565 9.819370 2.949652 8.467674 44 H 3.133651 8.481635 6.222732 8.482684 1.081334 45 H 9.022624 2.737010 11.352027 2.164310 9.449663 46 H 7.309977 4.035905 8.850444 2.145745 6.970438 47 H 10.742385 5.077365 13.201398 3.408886 10.787343 48 H 9.372499 5.899547 11.143884 3.409092 8.716712 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516408 8.392071 33 H 5.716608 4.913654 6.811565 6.150908 7.004305 34 H 7.061207 6.471595 8.276089 7.777673 8.598577 35 H 6.222060 4.681325 7.161940 5.866662 7.015298 36 H 7.683691 6.360628 8.741679 7.599557 8.710866 37 H 6.510961 5.556100 7.609420 6.806611 7.744247 38 H 6.936636 5.244650 7.785586 6.317973 7.521585 39 H 8.811552 7.019148 9.696233 8.094243 9.382621 40 H 11.148400 10.234066 12.384020 11.564577 12.581119 41 H 11.224397 9.493887 12.157799 10.573603 11.867262 42 H 9.172643 8.482704 10.282003 9.669653 10.513942 43 H 2.926501 4.321258 4.262383 5.322709 5.304157 44 H 9.613584 8.111361 10.314262 8.924578 10.002768 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320148 3.263547 0.000000 34 H 9.958578 2.611846 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737529 0.000000 36 H 9.989865 2.501010 4.711165 4.534435 1.776647 37 H 9.054058 2.479002 4.849972 4.878904 1.774639 38 H 8.686692 4.034336 2.585392 3.458180 3.474122 39 H 10.530983 4.299394 4.528267 4.585512 3.528664 40 H 13.938369 4.494635 6.149185 4.652192 6.463429 41 H 13.012011 5.787590 6.604601 6.125177 5.557264 42 H 11.782188 4.908989 3.592254 2.550534 6.832420 43 H 6.639451 5.148674 4.663676 5.376070 5.918428 44 H 10.974769 6.969643 4.762681 5.188529 7.113230 45 H 4.582564 6.843818 5.922715 7.083087 6.687654 46 H 4.600573 5.566146 4.424495 5.963718 3.823690 47 H 2.673619 8.956554 7.701459 9.117124 8.181572 48 H 2.675608 8.044563 6.640973 8.301182 6.083931 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136412 4.685592 2.431615 0.000000 40 H 4.968740 6.161686 6.061822 4.950633 0.000000 41 H 4.505105 6.273835 4.788154 2.502344 4.298725 42 H 6.416388 7.182855 4.510510 5.360223 4.660059 43 H 6.816811 5.595017 6.660495 8.341608 9.345368 44 H 7.260885 8.336728 3.672704 4.689563 7.132969 45 H 7.995284 6.722484 7.465078 9.317528 11.187417 46 H 5.528212 4.943656 4.332805 5.999799 9.475942 47 H 9.728078 8.523251 8.816514 10.754361 13.287975 48 H 7.844795 7.220400 6.403096 8.068153 11.905883 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480482 7.601259 0.000000 44 H 5.831089 4.164493 9.289951 0.000000 45 H 11.663237 9.220847 2.266868 10.095198 0.000000 46 H 8.473807 7.927325 4.788891 7.359041 4.295808 47 H 13.209493 11.097335 4.713984 11.244219 2.455381 48 H 10.516993 10.071904 6.344092 8.886247 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706978245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3334. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1625 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3334. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3348 3013. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000256 -0.000001453 -0.000000942 2 9 0.000000155 -0.000001127 -0.000000224 3 9 -0.000000075 0.000000407 -0.000000052 4 8 -0.000000034 0.000000552 0.000000263 5 7 -0.000000102 -0.000000402 0.000001540 6 7 0.000000015 -0.000000082 -0.000000600 7 7 -0.000000170 0.000000025 0.000001457 8 7 -0.000000155 -0.000000811 0.000002277 9 7 -0.000000259 0.000001251 0.000000009 10 6 -0.000000067 -0.000000052 0.000000061 11 6 0.000000091 -0.000000234 -0.000000732 12 6 0.000000072 -0.000000651 0.000000585 13 6 -0.000000024 0.000000126 -0.000000124 14 6 0.000000031 0.000000457 -0.000001247 15 6 0.000000192 -0.000000343 -0.000000699 16 6 0.000000058 -0.000000424 -0.000000184 17 6 -0.000000100 0.000000769 0.000000217 18 6 0.000000067 -0.000000526 -0.000000762 19 6 0.000000060 -0.000000372 -0.000000151 20 6 -0.000000127 0.000000893 0.000000149 21 6 -0.000000071 -0.000000837 0.000001638 22 6 0.000000197 -0.000001079 -0.000000758 23 6 0.000000024 0.000000338 -0.000000022 24 6 0.000000082 -0.000000095 -0.000000512 25 6 -0.000000185 0.000000336 0.000002361 26 6 0.000000122 -0.000000417 -0.000000616 27 6 -0.000000099 0.000000603 -0.000000345 28 6 0.000000003 -0.000000153 -0.000000325 29 6 -0.000000270 0.000000964 -0.000000246 30 6 -0.000000161 0.000000586 -0.000000221 31 6 0.000000236 0.000001095 -0.000000308 32 1 0.000000213 -0.000000616 -0.000000936 33 1 0.000000042 -0.000000637 0.000000611 34 1 0.000000118 -0.000001096 0.000000391 35 1 -0.000000023 0.000000889 -0.000001076 36 1 0.000000041 0.000000649 -0.000001248 37 1 0.000000108 0.000000306 -0.000001792 38 1 -0.000000210 0.000000705 0.000000780 39 1 -0.000000192 0.000001206 0.000000270 40 1 0.000000128 -0.000000811 -0.000000277 41 1 -0.000000208 0.000001413 0.000000234 42 1 0.000000108 -0.000001341 0.000001449 43 1 0.000000301 -0.000001578 -0.000000871 44 1 -0.000000289 0.000000477 0.000002629 45 1 0.000000216 -0.000000954 -0.000000822 46 1 -0.000000073 0.000000868 -0.000000224 47 1 0.000000145 -0.000000338 -0.000000570 48 1 -0.000000188 0.000001516 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002629 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000048 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= 2.55D-11 DEPred=-9.20D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.19719605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 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3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.444435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730730 2.573134 2 9 0 -3.567920 -1.090245 1.752923 3 9 0 -7.014339 -1.105430 -1.411778 4 8 0 -0.869916 0.259140 -1.274014 5 7 0 -2.106324 2.040716 0.703504 6 7 0 1.543507 -1.027865 0.242231 7 7 0 -1.797478 2.734084 -0.414059 8 7 0 -3.462470 3.760839 0.708623 9 7 0 8.630873 0.988152 -1.660716 10 6 0 -1.555183 -0.221007 -0.146499 11 6 0 -0.890254 -1.574970 0.260687 12 6 0 -1.417059 0.802585 1.005390 13 6 0 -3.035681 -0.462135 -0.472679 14 6 0 -0.804271 -2.529788 -0.933126 15 6 0 0.472519 -1.397048 0.874954 16 6 0 -3.968320 -0.881658 0.476782 17 6 0 -3.517368 -0.273618 -1.770359 18 6 0 2.644716 -0.978630 1.067315 19 6 0 -5.305810 -1.104442 0.193763 20 6 0 -4.851168 -0.484620 -2.106005 21 6 0 -3.101117 2.664925 1.355288 22 6 0 2.396623 -1.327540 2.372469 23 6 0 -5.725529 -0.896829 -1.112160 24 6 0 3.938133 -0.566814 0.502320 25 6 0 -2.640871 3.753590 -0.366355 26 6 0 5.121910 -0.608942 1.254165 27 6 0 3.997769 -0.117150 -0.824990 28 6 0 6.328519 -0.209906 0.703460 29 6 0 5.199937 0.283572 -1.386376 30 6 0 6.375445 0.240817 -0.624080 31 6 0 7.618779 0.652793 -1.196253 32 1 0 -1.537144 -2.017062 1.025082 33 1 0 -0.355849 1.022717 1.147691 34 1 0 -1.831625 0.413279 1.935278 35 1 0 -0.144036 -2.116991 -1.697074 36 1 0 -1.793252 -2.690953 -1.369773 37 1 0 -0.407311 -3.496436 -0.612104 38 1 0 -1.048431 1.217813 -1.335555 39 1 0 -2.809539 0.040339 -2.529200 40 1 0 -5.992639 -1.428055 0.966578 41 1 0 -5.212707 -0.335060 -3.117061 42 1 0 -3.517973 2.295128 2.281828 43 1 0 3.079461 -1.364547 3.209119 44 1 0 -2.653892 4.514890 -1.134167 45 1 0 5.107749 -0.963716 2.279595 46 1 0 3.082861 -0.086586 -1.406112 47 1 0 7.238766 -0.247363 1.292431 48 1 0 5.236104 0.631572 -2.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622005 4.273455 6.295631 0.000000 5 N 5.083333 3.611158 6.201715 2.934841 0.000000 6 N 2.562673 5.330363 8.716564 3.127297 4.790639 7 N 5.942556 4.738752 6.553850 2.779433 1.350959 8 N 7.164015 4.963336 6.386897 4.786866 2.190430 9 N 9.355746 12.836792 15.786631 9.536560 11.044674 10 C 3.867709 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680096 2.961050 6.388487 2.406320 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917426 14 C 3.915054 4.113988 6.389277 2.810450 5.026271 15 C 1.751724 4.146096 7.833724 3.027070 4.300936 16 C 5.226467 1.353649 3.590956 3.737221 3.472565 17 C 6.256459 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251349 9.972930 4.400742 5.641027 19 C 6.530438 2.334832 2.344533 4.867328 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669564 21 C 5.965340 3.804908 6.097994 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146325 5.865758 23 C 7.491587 3.591850 1.339521 4.993940 5.002444 24 C 3.981114 7.627504 11.131511 5.191810 6.585981 25 C 7.083197 5.367821 6.620439 4.021357 2.089085 26 C 4.708440 8.717429 12.435526 6.561039 7.718244 27 C 4.974111 8.051845 11.071926 4.902812 6.652265 28 C 6.082935 9.990789 13.539130 7.479830 8.729941 29 C 6.292522 9.413708 12.293027 6.070942 7.799782 30 C 6.769717 10.309820 13.480325 7.274476 8.771688 31 C 8.195136 11.699490 14.739944 8.498173 10.005650 32 H 2.771164 2.347934 6.063747 3.303351 4.110102 33 H 3.289638 3.892084 7.444151 2.590746 2.073110 34 H 3.410925 2.304031 6.353722 3.353833 2.059436 35 H 4.378518 4.967863 6.950232 2.520293 5.186508 36 H 4.785725 3.932294 5.456684 3.092696 5.175440 37 H 3.819372 4.623046 7.071719 3.841416 5.939488 38 H 5.213677 4.605828 6.402759 0.977092 2.440096 39 H 6.464820 4.493321 4.499085 2.320669 3.866056 40 H 6.931588 2.571326 2.608550 5.840306 5.215844 41 H 8.354727 5.195418 2.597564 4.754969 5.467233 42 H 5.869559 3.426804 6.118095 4.878674 2.132741 43 H 2.448618 6.810538 11.104262 6.191318 6.690761 44 H 8.018321 6.370893 7.118887 4.616659 3.130240 45 H 4.440945 8.692562 12.672464 7.060878 7.972047 46 H 4.900069 7.430997 10.148474 3.970065 5.991955 47 H 6.784564 10.849284 14.532723 8.520206 9.639131 48 H 7.115456 9.891067 12.413447 6.222559 8.100100 6 7 8 9 10 6 N 0.000000 7 N 5.073969 0.000000 8 N 6.943271 2.255401 0.000000 9 N 7.610275 10.646734 12.631330 0.000000 10 C 3.225525 2.977056 4.497118 10.368735 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563412 2.426982 3.608746 10.397283 1.547147 13 C 4.669059 3.428178 4.405807 11.816228 1.535060 14 C 3.024780 5.381843 7.023770 10.095901 2.552081 15 C 1.297555 4.886788 6.489654 8.870036 2.556955 16 C 5.518752 4.310423 4.675726 12.915292 2.578404 17 C 5.498351 3.720731 4.735526 12.214084 2.547520 18 C 1.376899 5.975936 7.738795 6.866182 4.436946 19 C 6.849916 5.235658 5.228187 14.214400 3.868260 20 C 6.833827 4.748448 5.279634 13.569553 3.843523 21 C 6.037229 2.198828 1.322792 12.228959 3.601927 22 C 2.314201 6.469313 7.936558 7.777846 4.815224 23 C 7.395297 5.394484 5.489131 14.490008 4.333707 24 C 2.452437 6.680787 8.575550 5.396152 5.542298 25 C 6.382924 1.324002 1.353016 11.677981 4.126073 26 C 3.742256 7.863634 9.648015 4.833224 6.833442 27 C 2.826971 6.471730 8.546691 4.835885 5.595214 28 C 4.876282 8.714801 10.565524 3.510770 7.929395 29 C 4.212091 7.477582 9.566488 3.513263 6.886476 30 C 5.070274 8.547349 10.533339 2.592311 7.958406 31 C 6.465507 9.675200 11.665444 1.162981 9.275079 32 H 3.328930 4.971146 6.098456 10.937705 2.144467 33 H 2.938077 2.728761 4.164275 9.415387 2.158745 34 H 4.041636 3.302527 3.920522 11.078155 2.193749 35 H 2.791934 5.283269 7.165770 9.308182 2.826725 36 H 4.061820 5.508579 6.980805 11.058158 2.766534 37 H 3.260279 6.386797 7.984132 10.143958 3.501833 38 H 3.774999 1.925956 4.058722 9.687487 1.934129 39 H 5.269809 3.571324 4.975132 11.512412 2.705360 40 H 7.581446 6.068685 5.778660 15.052835 4.731482 41 H 7.577021 5.328194 5.871591 13.982723 4.713250 42 H 6.389116 3.228093 2.150898 12.839248 4.010018 43 H 3.357817 7.328760 8.678647 7.750398 5.835048 44 H 7.087649 2.103157 2.149015 11.834740 4.960985 45 H 4.105946 8.283216 9.911510 5.634558 7.129672 46 H 2.443901 5.723466 7.881379 5.656883 4.807926 47 H 5.843636 9.667205 11.442158 3.490779 8.910935 48 H 4.841595 7.608479 9.757260 3.495432 7.210203 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872680 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836063 4.488343 17 C 3.566566 3.643390 1.396974 3.626591 4.917213 18 C 3.674546 4.435603 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854415 5.825696 20 C 4.741195 4.809446 2.442182 4.683559 6.169302 21 C 4.905383 2.535113 3.622741 6.123511 5.431503 22 C 3.914640 4.577172 6.193037 4.755846 2.439171 23 C 5.071929 5.092636 2.798781 5.188197 6.527989 24 C 4.938430 5.550352 7.042419 5.329556 3.583102 25 C 5.643704 3.476757 4.235508 6.570782 6.145171 26 C 6.169792 6.694208 8.339655 6.602538 4.730935 27 C 5.215046 5.789349 7.050713 5.375137 4.117685 28 C 7.360036 7.817306 9.441142 7.677040 5.977578 29 C 6.577038 7.055108 8.319635 6.646122 5.503324 30 C 7.541239 7.980844 9.438557 7.701953 6.306682 31 C 8.915674 9.301399 10.737046 9.008097 7.717563 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796488 1.093103 3.465816 4.141397 2.572128 34 H 2.764701 1.090007 2.830964 4.236135 3.116192 35 H 2.164129 4.177058 3.549550 1.090838 2.741129 36 H 2.172377 4.241193 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741522 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629614 4.942292 40 H 5.153077 5.090500 3.427544 5.633991 6.465882 41 H 5.624069 5.718022 3.427586 5.387087 7.027503 42 H 5.095839 2.875903 3.927138 6.401555 5.615646 43 H 4.949360 5.456333 7.194786 5.796494 3.499361 44 H 6.491720 4.459672 5.035286 7.286220 6.982981 45 H 6.358118 6.878702 8.610578 6.908411 4.862731 46 H 4.558415 5.182204 6.200717 4.615489 3.706003 47 H 8.301085 8.723995 10.427176 8.651763 6.875911 48 H 7.039282 7.482079 8.566492 6.976485 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755272 4.310217 6.809774 4.518621 4.996285 22 C 6.656195 7.297195 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912761 7.799713 1.470285 9.264703 9.168529 25 C 4.894745 4.354065 7.237869 5.569210 5.086671 26 C 9.127486 9.159548 2.511588 10.493204 10.524661 27 C 8.107876 7.575981 2.480669 9.411120 8.948727 28 C 10.321217 10.152109 3.780705 11.679794 11.530566 29 C 9.427941 8.743530 3.760706 10.714203 10.106072 30 C 10.462568 9.972279 4.273898 11.786870 11.347211 31 C 11.807390 11.189352 5.703208 13.117355 12.554717 32 H 2.738684 3.843875 4.309069 3.965704 4.809868 33 H 4.138443 4.493406 3.607664 5.471462 5.750347 34 H 2.893016 4.128595 4.767431 4.172087 5.124044 35 H 4.569119 3.844836 4.088379 5.589672 4.998895 36 H 3.378495 2.996090 5.344812 4.159293 3.841977 37 H 4.550113 4.626075 4.298217 5.510567 5.572310 38 H 4.027170 2.917031 4.923158 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681436 4.797777 7.083167 4.371893 5.362601 43 H 7.574303 8.336875 2.219293 8.914751 9.587475 44 H 5.783218 4.907151 7.943585 6.353971 5.546854 45 H 9.253751 9.553587 2.745247 10.621333 10.892339 46 H 7.341429 6.612918 2.665625 8.600315 7.974778 47 H 11.254617 11.183729 4.657330 12.621729 12.560739 48 H 9.765453 8.823608 4.628496 10.997393 10.153491 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065760 8.848587 0.000000 24 C 7.792479 2.540160 9.803153 0.000000 25 C 2.088318 7.661291 5.630075 7.918572 0.000000 26 C 8.851363 3.032191 11.106273 1.402987 9.050887 27 C 7.930179 3.775243 9.758734 1.402679 7.698346 28 C 9.879654 4.415258 12.209357 2.425239 9.864267 29 C 9.060633 4.958142 10.992468 2.425383 8.634799 30 C 9.979952 5.222076 12.164129 2.803843 9.679874 31 C 11.201572 6.627851 13.434245 4.233172 10.750074 32 H 4.947328 4.214904 4.833766 5.688159 6.037776 33 H 3.205689 3.820980 6.133926 4.624002 3.869281 34 H 2.649134 4.593437 5.115247 6.025285 4.136432 35 H 6.397497 4.862032 5.743169 4.889221 6.516803 36 H 6.149951 5.780858 4.329901 6.392611 6.577039 37 H 7.006397 4.633986 5.940661 5.357939 7.590262 38 H 3.680800 5.665391 5.137787 5.606113 3.147282 39 H 4.697097 7.280217 3.374801 7.422252 4.300533 40 H 5.026378 8.506841 2.162106 9.978853 6.313518 41 H 5.784516 9.435139 2.144341 9.843348 5.558578 42 H 1.081200 6.936453 5.155681 8.182351 3.147902 43 H 7.607423 1.080565 9.819371 2.949654 8.467676 44 H 3.133651 8.481638 6.222711 8.482724 1.081334 45 H 9.022576 2.737006 11.352022 2.164311 9.449612 46 H 7.310111 4.035909 8.850459 2.145745 6.970592 47 H 10.742372 5.077363 13.201394 3.408886 10.787328 48 H 9.372636 5.899551 11.143898 3.409092 8.716873 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720533 2.453147 2.454234 1.429330 32 H 6.810161 6.137401 8.076998 7.516403 8.392069 33 H 5.716598 4.913731 6.811569 6.150983 7.004346 34 H 7.061198 6.471651 8.276091 7.777729 8.598608 35 H 6.222074 4.681286 7.161947 5.866624 7.015283 36 H 7.683703 6.360596 8.741685 7.599525 8.710852 37 H 6.510981 5.556044 7.609428 6.806555 7.744223 38 H 6.936627 5.244706 7.785586 6.318029 7.521613 39 H 8.811543 7.019157 9.696226 8.094252 9.382622 40 H 11.148402 10.234082 12.384024 11.564594 12.581130 41 H 11.224390 9.493889 12.157793 10.573605 11.867260 42 H 9.172638 8.482793 10.282015 9.669748 10.514000 43 H 2.926497 4.321265 4.262382 5.322715 5.304161 44 H 9.613579 8.111472 10.314275 8.924701 10.002841 45 H 1.085160 3.403995 2.131363 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320193 3.263548 0.000000 34 H 9.958614 2.611845 1.780344 0.000000 35 H 8.257349 3.059554 4.242088 4.737531 0.000000 36 H 9.989849 2.501010 4.711167 4.534434 1.776647 37 H 9.054030 2.479002 4.849976 4.878904 1.774639 38 H 8.686725 4.034336 2.585390 3.458181 3.474125 39 H 10.530986 4.299396 4.528265 4.585516 3.528656 40 H 13.938381 4.494640 6.149186 4.652196 6.463423 41 H 13.012009 5.787594 6.604600 6.125182 5.557254 42 H 11.782255 4.908979 3.592259 2.550533 6.832415 43 H 6.639456 5.148673 4.663675 5.376067 5.918431 44 H 10.974854 6.969640 4.762683 5.188528 7.113233 45 H 4.582564 6.843826 5.922671 7.083050 6.687689 46 H 4.600573 5.566138 4.424611 5.963801 3.823619 47 H 2.673619 8.956557 7.701443 9.117110 8.181590 48 H 2.675609 8.044555 6.641072 8.301258 6.083875 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136409 4.685588 2.431611 0.000000 40 H 4.968732 6.161683 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788149 2.502343 4.298725 42 H 6.416373 7.182846 4.510510 5.360218 4.660037 43 H 6.816813 5.595022 6.660491 8.341602 9.345374 44 H 7.260880 8.336727 3.672707 4.689558 7.132948 45 H 7.995315 6.722536 7.465048 9.317515 11.187415 46 H 5.528158 4.943564 4.332898 5.999817 9.475964 47 H 9.728094 8.523276 8.816501 10.754351 13.287976 48 H 7.844747 7.220320 6.403177 8.068169 11.905904 41 42 43 44 45 41 H 0.000000 42 H 6.240033 0.000000 43 H 10.480479 7.601264 0.000000 44 H 5.831073 4.164493 9.289954 0.000000 45 H 11.663230 9.220800 2.266856 10.095146 0.000000 46 H 8.473814 7.927450 4.788899 7.359203 4.295808 47 H 13.209485 11.097324 4.713981 11.244204 2.455379 48 H 10.516998 10.072032 6.344100 8.886420 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740831 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5701138482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3505 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2734 1898. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000253 -0.000001149 -0.000000875 2 9 0.000000195 -0.000001088 -0.000000363 3 9 -0.000000003 0.000000431 -0.000000024 4 8 -0.000000238 0.000000751 0.000000237 5 7 -0.000000007 -0.000000583 0.000000890 6 7 0.000000139 -0.000000031 -0.000000606 7 7 -0.000000091 0.000000286 0.000001916 8 7 -0.000000040 -0.000000144 0.000002349 9 7 -0.000000087 0.000001309 -0.000000070 10 6 0.000000113 0.000000076 0.000000001 11 6 0.000000090 -0.000000115 -0.000000712 12 6 -0.000000034 -0.000000540 0.000000561 13 6 0.000000000 0.000000072 0.000000207 14 6 0.000000081 0.000000438 -0.000001244 15 6 0.000000051 -0.000000648 -0.000000799 16 6 0.000000088 -0.000000489 -0.000000050 17 6 -0.000000153 0.000000772 0.000000050 18 6 0.000000152 -0.000000320 -0.000000536 19 6 0.000000065 -0.000000341 -0.000000193 20 6 -0.000000129 0.000000879 0.000000132 21 6 0.000000012 -0.000000966 0.000001811 22 6 0.000000288 -0.000001321 -0.000000947 23 6 -0.000000133 0.000000296 -0.000000061 24 6 0.000000056 -0.000000081 -0.000000543 25 6 -0.000000294 -0.000000362 0.000002039 26 6 0.000000017 -0.000000473 -0.000000710 27 6 -0.000000017 0.000000613 -0.000000143 28 6 0.000000110 -0.000000052 -0.000000608 29 6 -0.000000032 0.000000991 -0.000000147 30 6 -0.000000044 0.000000628 -0.000000289 31 6 -0.000000318 0.000000931 -0.000000042 32 1 0.000000087 -0.000000648 -0.000000887 33 1 0.000000016 -0.000000638 0.000000638 34 1 0.000000111 -0.000001181 0.000000418 35 1 -0.000000026 0.000000895 -0.000001060 36 1 0.000000001 0.000000623 -0.000001279 37 1 0.000000129 0.000000293 -0.000001779 38 1 -0.000000063 0.000000575 0.000000759 39 1 -0.000000173 0.000001217 0.000000280 40 1 0.000000129 -0.000000797 -0.000000307 41 1 -0.000000204 0.000001409 0.000000259 42 1 -0.000000034 -0.000001465 0.000001617 43 1 0.000000264 -0.000001580 -0.000000930 44 1 -0.000000294 0.000000472 0.000002661 45 1 0.000000196 -0.000001020 -0.000000839 46 1 -0.000000123 0.000000906 -0.000000212 47 1 0.000000081 -0.000000371 -0.000000636 48 1 -0.000000186 0.000001540 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002661 RMS 0.000000728 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 0.000000058 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -3.64D-11 DEPred=-2.44D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.88527176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46001 0.53999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 -0.00000 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3.14027 -0.00000 0.00000 -0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.519107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730740 2.573135 2 9 0 -3.567918 -1.090238 1.752928 3 9 0 -7.014345 -1.105428 -1.411763 4 8 0 -0.869917 0.259123 -1.274023 5 7 0 -2.106311 2.040716 0.703487 6 7 0 1.543503 -1.027869 0.242233 7 7 0 -1.797463 2.734076 -0.414080 8 7 0 -3.462440 3.760853 0.708603 9 7 0 8.630860 0.988189 -1.660703 10 6 0 -1.555183 -0.221015 -0.146503 11 6 0 -0.890258 -1.574977 0.260689 12 6 0 -1.417053 0.802582 1.005379 13 6 0 -3.035683 -0.462141 -0.472677 14 6 0 -0.804276 -2.529801 -0.933118 15 6 0 0.472516 -1.397055 0.874956 16 6 0 -3.968321 -0.881656 0.476787 17 6 0 -3.517373 -0.273628 -1.770357 18 6 0 2.644712 -0.978635 1.067317 19 6 0 -5.305811 -1.104437 0.193773 20 6 0 -4.851174 -0.484628 -2.105999 21 6 0 -3.101095 2.664939 1.355272 22 6 0 2.396621 -1.327550 2.372469 23 6 0 -5.725534 -0.896830 -1.112150 24 6 0 3.938128 -0.566813 0.502323 25 6 0 -2.640847 3.753589 -0.366379 26 6 0 5.121912 -0.608980 1.254154 27 6 0 3.997755 -0.117104 -0.824972 28 6 0 6.328518 -0.209934 0.703452 29 6 0 5.199921 0.283628 -1.386356 30 6 0 6.375436 0.240836 -0.624072 31 6 0 7.618768 0.652822 -1.196242 32 1 0 -1.537149 -2.017064 1.025087 33 1 0 -0.355842 1.022710 1.147679 34 1 0 -1.831621 0.413284 1.935270 35 1 0 -0.144040 -2.117010 -1.697068 36 1 0 -1.793258 -2.690967 -1.369765 37 1 0 -0.407319 -3.496449 -0.612091 38 1 0 -1.048426 1.217797 -1.335568 39 1 0 -2.809544 0.040323 -2.529202 40 1 0 -5.992640 -1.428044 0.966592 41 1 0 -5.212715 -0.335072 -3.117055 42 1 0 -3.517951 2.295150 2.281815 43 1 0 3.079459 -1.364555 3.209120 44 1 0 -2.653864 4.514885 -1.134196 45 1 0 5.107758 -0.963794 2.279571 46 1 0 3.082841 -0.086512 -1.406084 47 1 0 7.238772 -0.247421 1.292413 48 1 0 5.236081 0.631664 -2.413304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083338 3.611163 6.201718 2.934840 0.000000 6 N 2.562673 5.330357 8.716564 3.127295 4.790627 7 N 5.942561 4.738757 6.553856 2.779431 1.350959 8 N 7.164020 4.963349 6.386914 4.786866 2.190430 9 N 9.355745 12.836780 15.786629 9.536552 11.044639 10 C 3.867712 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680101 2.961051 6.388487 2.406321 1.448858 13 C 5.016752 2.372994 4.138292 2.419280 2.917428 14 C 3.915050 4.113989 6.389280 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256461 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251343 9.972929 4.400743 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669566 21 C 5.965345 3.804919 6.098006 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146330 5.865758 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627497 11.131509 5.191808 6.585963 25 C 7.083202 5.367829 6.620451 4.021356 2.089085 26 C 4.708440 8.717427 12.435527 6.561044 7.718247 27 C 4.974110 8.051830 11.071922 4.902798 6.652217 28 C 6.082935 9.990785 13.539131 7.479833 8.729935 29 C 6.292521 9.413693 12.293024 6.070927 7.799733 30 C 6.769716 10.309809 13.480324 7.274470 8.771660 31 C 8.195135 11.699479 14.739942 8.498166 10.005617 32 H 2.771164 2.347931 6.063744 3.303351 4.110103 33 H 3.289643 3.892083 7.444151 2.590749 2.073110 34 H 3.410931 2.304030 6.353719 3.353833 2.059436 35 H 4.378515 4.967864 6.950237 2.520292 5.186507 36 H 4.785723 3.932297 5.456689 3.092694 5.175442 37 H 3.819366 4.623046 7.071723 3.841416 5.939488 38 H 5.213682 4.605830 6.402763 0.977092 2.440094 39 H 6.464823 4.493321 4.499085 2.320668 3.866055 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354728 5.195418 2.597564 4.754969 5.467235 42 H 5.869564 3.426817 6.118107 4.878675 2.132741 43 H 2.448618 6.810533 11.104260 6.191322 6.690761 44 H 8.018326 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692565 12.672466 7.060889 7.972070 46 H 4.900067 7.430978 10.148468 3.970038 5.991885 47 H 6.784565 10.849283 14.532725 8.520212 9.639138 48 H 7.115455 9.891048 12.413442 6.222537 8.100033 6 7 8 9 10 6 N 0.000000 7 N 5.073956 0.000000 8 N 6.943257 2.255401 0.000000 9 N 7.610275 10.646695 12.631278 0.000000 10 C 3.225521 2.977055 4.497122 10.368725 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563402 2.426982 3.608746 10.397259 1.547147 13 C 4.669056 3.428181 4.405817 11.816221 1.535060 14 C 3.024783 5.381842 7.023775 10.095912 2.552082 15 C 1.297555 4.886785 6.489651 8.870036 2.556954 16 C 5.518749 4.310428 4.675740 12.915283 2.578405 17 C 5.498351 3.720734 4.735536 12.214081 2.547520 18 C 1.376899 5.975925 7.738781 6.866182 4.436944 19 C 6.849913 5.235664 5.228204 14.214393 3.868260 20 C 6.833827 4.748452 5.279647 13.569551 3.843523 21 C 6.037216 2.198828 1.322792 12.228916 3.601930 22 C 2.314201 6.469312 7.936554 7.777845 4.815226 23 C 7.395297 5.394490 5.489148 14.490005 4.333707 24 C 2.452437 6.680768 8.575526 5.396151 5.542294 25 C 6.382910 1.324002 1.353016 11.677932 4.126074 26 C 3.742254 7.863636 9.648014 4.833224 6.833444 27 C 2.826973 6.471677 8.546631 4.835885 5.595198 28 C 4.876281 8.714794 10.565512 3.510770 7.929395 29 C 4.212092 7.477526 9.566423 3.513263 6.886460 30 C 5.070274 8.547316 10.533297 2.592311 7.958398 31 C 6.465507 9.675164 11.665395 1.162981 9.275070 32 H 3.328931 4.971146 6.098461 10.937706 2.144467 33 H 2.938063 2.728761 4.164273 9.415360 2.158745 34 H 4.041628 3.302527 3.920523 11.078134 2.193748 35 H 2.791937 5.283266 7.165773 9.308193 2.826725 36 H 4.061823 5.508579 6.980814 11.058168 2.766534 37 H 3.260285 6.386795 7.984136 10.143976 3.501833 38 H 3.774992 1.925954 4.058723 9.687467 1.934130 39 H 5.269810 3.571324 4.975138 11.512411 2.705360 40 H 7.581443 6.068691 5.778679 15.052828 4.731482 41 H 7.577022 5.328198 5.871603 13.982724 4.713250 42 H 6.389105 3.228093 2.150899 12.839206 4.010022 43 H 3.357817 7.328760 8.678643 7.750395 5.835049 44 H 7.087634 2.103157 2.149015 11.834686 4.960986 45 H 4.105943 8.283240 9.911534 5.634558 7.129680 46 H 2.443904 5.723387 7.881296 5.656883 4.807901 47 H 5.843635 9.667211 11.442160 3.490778 8.910938 48 H 4.841597 7.608402 9.757171 3.495431 7.210182 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435596 5.908065 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854417 5.825694 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905385 2.535113 3.622748 6.123515 5.431501 22 C 3.914640 4.577172 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550339 7.042416 5.329560 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169790 6.694211 8.339656 6.602531 4.730934 27 C 5.215048 5.789313 7.050703 5.375156 4.117686 28 C 7.360035 7.817303 9.441142 7.677037 5.977577 29 C 6.577040 7.055073 8.319625 6.646141 5.503325 30 C 7.541239 7.980824 9.438551 7.701961 6.306682 31 C 8.915675 9.301377 10.737039 9.008107 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624070 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401561 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358114 6.878721 8.610584 6.908393 4.862728 46 H 4.558419 5.182151 6.200700 4.615522 3.706005 47 H 8.301083 8.724001 10.427179 8.651755 6.875910 48 H 7.039285 7.482032 8.566477 6.976513 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755283 4.310223 6.809762 4.518634 4.996293 22 C 6.656193 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264699 9.168529 25 C 4.894754 4.354071 7.237857 5.569222 5.086680 26 C 9.127485 9.159551 2.511588 10.493203 10.524663 27 C 8.107865 7.575975 2.480669 9.411111 8.948723 28 C 10.321215 10.152111 3.780704 11.679792 11.530567 29 C 9.427929 8.743524 3.760706 10.714194 10.106068 30 C 10.462561 9.972277 4.273898 11.786864 11.347210 31 C 11.807382 11.189350 5.703208 13.117349 12.554716 32 H 2.738682 3.843873 4.309070 3.965701 4.809867 33 H 4.138443 4.493407 3.607654 5.471462 5.750348 34 H 2.893013 4.128593 4.767425 4.172084 5.124041 35 H 4.569121 3.844841 4.088380 5.589675 4.998900 36 H 3.378499 2.996093 5.344813 4.159298 3.841981 37 H 4.550114 4.626078 4.298219 5.510569 5.572313 38 H 4.027173 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797783 7.083156 4.371906 5.362608 43 H 7.574301 8.336876 2.219293 8.914749 9.587476 44 H 5.783227 4.907158 7.943571 6.353983 5.546864 45 H 9.253755 9.553592 2.745246 10.621335 10.892343 46 H 7.341413 6.612907 2.665625 8.600303 7.974771 47 H 11.254617 11.183733 4.657330 12.621729 12.560742 48 H 9.765438 8.823599 4.628496 10.997382 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065772 8.848586 0.000000 24 C 7.792458 2.540160 9.803152 0.000000 25 C 2.088318 7.661289 5.630086 7.918550 0.000000 26 C 8.851363 3.032192 11.106274 1.402987 9.050888 27 C 7.930126 3.775241 9.758728 1.402679 7.698286 28 C 9.879645 4.415258 12.209357 2.425239 9.864257 29 C 9.060576 4.958140 10.992462 2.425382 8.634734 30 C 9.979916 5.222075 12.164126 2.803843 9.679835 31 C 11.201531 6.627850 13.434242 4.233172 10.750029 32 H 4.947333 4.214904 4.833764 5.688160 6.037778 33 H 3.205687 3.820979 6.133926 4.623986 3.869279 34 H 2.649134 4.593438 5.115244 6.025274 4.136432 35 H 6.397499 4.862030 5.743173 4.889225 6.516802 36 H 6.149959 5.780857 4.329906 6.392615 6.577043 37 H 7.006401 4.633983 5.940664 5.357946 7.590263 38 H 3.680800 5.665393 5.137791 5.606104 3.147280 39 H 4.697100 7.280220 3.374801 7.422253 4.300536 40 H 5.026392 8.506838 2.162106 9.978848 6.313530 41 H 5.784524 9.435141 2.144341 9.843349 5.558586 42 H 1.081201 6.936449 5.155692 8.182330 3.147903 43 H 7.607419 1.080565 9.819370 2.949653 8.467674 44 H 3.133651 8.481635 6.222724 8.482700 1.081334 45 H 9.022599 2.737008 11.352024 2.164310 9.449636 46 H 7.310037 4.035907 8.850451 2.145745 6.970507 47 H 10.742376 5.077364 13.201396 3.408886 10.787332 48 H 9.372560 5.899549 11.143891 3.409092 8.716784 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516406 8.392070 33 H 5.716602 4.913688 6.811565 6.150941 7.004322 34 H 7.061201 6.471620 8.276089 7.777698 8.598590 35 H 6.222067 4.681307 7.161944 5.866645 7.015292 36 H 7.683697 6.360613 8.741682 7.599543 8.710860 37 H 6.510971 5.556075 7.609424 6.806586 7.744237 38 H 6.936631 5.244675 7.785585 6.317998 7.521596 39 H 8.811548 7.019153 9.696230 8.094247 9.382621 40 H 11.148400 10.234073 12.384021 11.564584 12.581124 41 H 11.224394 9.493888 12.157796 10.573604 11.867261 42 H 9.172638 8.482743 10.282005 9.669694 10.513966 43 H 2.926499 4.321261 4.262383 5.322712 5.304159 44 H 9.613579 8.111409 10.314264 8.924632 10.002798 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320167 3.263547 0.000000 34 H 9.958594 2.611846 1.780343 0.000000 35 H 8.257359 3.059554 4.242085 4.737530 0.000000 36 H 9.989858 2.501010 4.711166 4.534435 1.776647 37 H 9.054046 2.479002 4.849973 4.878903 1.774639 38 H 8.686706 4.034336 2.585391 3.458181 3.474123 39 H 10.530984 4.299395 4.528266 4.585514 3.528661 40 H 13.938374 4.494637 6.149186 4.652194 6.463426 41 H 13.012010 5.787592 6.604600 6.125179 5.557260 42 H 11.782216 4.908985 3.592256 2.550534 6.832418 43 H 6.639454 5.148674 4.663675 5.376069 5.918430 44 H 10.974804 6.969642 4.762682 5.188529 7.113232 45 H 4.582564 6.843822 5.922693 7.083069 6.687671 46 H 4.600573 5.566142 4.424548 5.963756 3.823657 47 H 2.673619 8.956555 7.701450 9.117117 8.181580 48 H 2.675608 8.044560 6.641018 8.301216 6.083905 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136411 4.685591 2.431613 0.000000 40 H 4.968737 6.161684 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502344 4.298725 42 H 6.416383 7.182851 4.510510 5.360221 4.660051 43 H 6.816812 5.595020 6.660493 8.341605 9.345370 44 H 7.260884 8.336728 3.672706 4.689561 7.132962 45 H 7.995298 6.722509 7.465063 9.317522 11.187416 46 H 5.528187 4.943614 4.332847 5.999807 9.475952 47 H 9.728086 8.523263 8.816507 10.754357 13.287975 48 H 7.844773 7.220364 6.403132 8.068160 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240040 0.000000 43 H 10.480481 7.601260 0.000000 44 H 5.831083 4.164493 9.289951 0.000000 45 H 11.663234 9.220822 2.266862 10.095171 0.000000 46 H 8.473810 7.927381 4.788895 7.359114 4.295808 47 H 13.209489 11.097327 4.713983 11.244208 2.455380 48 H 10.516996 10.071961 6.344096 8.886324 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704481654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3225 646. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2793. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000279 -0.000001404 -0.000000933 2 9 0.000000181 -0.000001115 -0.000000242 3 9 -0.000000071 0.000000414 -0.000000047 4 8 -0.000000107 0.000000620 0.000000254 5 7 -0.000000171 -0.000000407 0.000001388 6 7 0.000000044 -0.000000109 -0.000000629 7 7 -0.000000126 0.000000077 0.000001560 8 7 -0.000000189 -0.000000679 0.000002393 9 7 -0.000000181 0.000001267 -0.000000028 10 6 -0.000000040 -0.000000021 0.000000047 11 6 0.000000079 -0.000000199 -0.000000753 12 6 0.000000036 -0.000000613 0.000000571 13 6 -0.000000035 0.000000108 -0.000000017 14 6 0.000000047 0.000000464 -0.000001247 15 6 0.000000140 -0.000000387 -0.000000719 16 6 0.000000087 -0.000000429 -0.000000224 17 6 -0.000000091 0.000000766 0.000000208 18 6 0.000000084 -0.000000472 -0.000000691 19 6 0.000000058 -0.000000364 -0.000000153 20 6 -0.000000108 0.000000892 0.000000136 21 6 0.000000002 -0.000000865 0.000001683 22 6 0.000000213 -0.000001129 -0.000000766 23 6 -0.000000025 0.000000318 -0.000000014 24 6 0.000000100 -0.000000092 -0.000000526 25 6 -0.000000130 0.000000118 0.000002225 26 6 0.000000140 -0.000000426 -0.000000628 27 6 -0.000000058 0.000000617 -0.000000320 28 6 0.000000053 -0.000000074 -0.000000530 29 6 -0.000000075 0.000000975 -0.000000163 30 6 -0.000000046 0.000000625 -0.000000277 31 6 -0.000000152 0.000000982 -0.000000125 32 1 0.000000168 -0.000000633 -0.000000917 33 1 0.000000035 -0.000000633 0.000000620 34 1 0.000000121 -0.000001118 0.000000388 35 1 -0.000000032 0.000000885 -0.000001059 36 1 0.000000035 0.000000641 -0.000001254 37 1 0.000000117 0.000000300 -0.000001787 38 1 -0.000000151 0.000000673 0.000000773 39 1 -0.000000196 0.000001206 0.000000274 40 1 0.000000130 -0.000000805 -0.000000290 41 1 -0.000000214 0.000001412 0.000000234 42 1 0.000000077 -0.000001365 0.000001464 43 1 0.000000289 -0.000001572 -0.000000892 44 1 -0.000000298 0.000000490 0.000002626 45 1 0.000000200 -0.000000983 -0.000000830 46 1 -0.000000106 0.000000883 -0.000000214 47 1 0.000000092 -0.000000358 -0.000000600 48 1 -0.000000205 0.000001517 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000000721 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 0.000000018 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= -8.19D-12 DEPred=-2.52D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.85765152D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07290 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 1.09354 0.00000 0.00000 -0.00000 -0.00000 1.09354 D12 -3.12849 -0.00000 0.00000 -0.00000 -0.00000 -3.12849 D13 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11111 D14 -2.08763 0.00000 0.00000 -0.00000 -0.00000 -2.08763 D15 -0.02647 -0.00000 0.00000 -0.00000 -0.00000 -0.02648 D16 -0.00550 0.00000 0.00000 -0.00000 -0.00000 -0.00550 D17 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D18 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11081 D19 0.03747 -0.00000 0.00000 0.00000 0.00000 0.03748 D20 -0.00657 -0.00000 0.00000 -0.00000 -0.00000 -0.00657 D21 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12136 D22 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D24 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D25 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D26 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90783 -0.00000 0.00000 -0.00000 -0.00000 -0.90783 D31 1.25810 -0.00000 0.00000 -0.00000 -0.00000 1.25809 D32 -2.97603 -0.00000 0.00000 -0.00000 -0.00000 -2.97603 D33 -2.97807 -0.00000 0.00000 -0.00000 -0.00000 -2.97807 D34 -0.81215 -0.00000 0.00000 -0.00000 -0.00000 -0.81215 D35 1.23691 -0.00000 0.00000 -0.00000 -0.00000 1.23691 D36 1.18837 -0.00000 0.00000 -0.00000 -0.00000 1.18837 D37 -2.92889 -0.00000 0.00000 -0.00000 -0.00000 -2.92889 D38 -0.87983 -0.00000 0.00000 -0.00000 -0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06912 0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97028 0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 0.00000 0.00000 0.00000 0.00000 -3.04869 D47 1.13463 0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02160 D60 -3.11832 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 -0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93800 -0.00000 0.00000 -0.00000 -0.00000 1.93800 D64 -1.23222 -0.00000 0.00000 -0.00000 -0.00000 -1.23223 D65 -2.16753 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-0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 0.00000 0.00000 -0.00000 -0.00000 -3.13464 D87 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D88 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D89 -3.04041 -0.00000 0.00000 -0.00001 -0.00001 -3.04042 D90 0.10193 -0.00000 0.00000 -0.00001 -0.00001 0.10192 D91 0.10657 -0.00000 0.00000 -0.00001 -0.00001 0.10656 D92 -3.03428 -0.00000 0.00000 -0.00001 -0.00001 -3.03429 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00000 -0.00000 0.01369 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00000 -0.00000 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.112853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730734 2.573135 2 9 0 -3.567918 -1.090241 1.752926 3 9 0 -7.014343 -1.105430 -1.411769 4 8 0 -0.869917 0.259130 -1.274019 5 7 0 -2.106317 2.040716 0.703493 6 7 0 1.543505 -1.027868 0.242232 7 7 0 -1.797470 2.734079 -0.414071 8 7 0 -3.462453 3.760847 0.708610 9 7 0 8.630866 0.988172 -1.660708 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890256 -1.574974 0.260688 12 6 0 -1.417056 0.802584 1.005383 13 6 0 -3.035682 -0.462139 -0.472678 14 6 0 -0.804273 -2.529795 -0.933121 15 6 0 0.472518 -1.397052 0.874956 16 6 0 -3.968320 -0.881658 0.476785 17 6 0 -3.517371 -0.273624 -1.770358 18 6 0 2.644714 -0.978633 1.067316 19 6 0 -5.305811 -1.104440 0.193769 20 6 0 -4.851171 -0.484626 -2.106002 21 6 0 -3.101105 2.664934 1.355278 22 6 0 2.396621 -1.327544 2.372470 23 6 0 -5.725532 -0.896830 -1.112154 24 6 0 3.938130 -0.566813 0.502322 25 6 0 -2.640857 3.753590 -0.366370 26 6 0 5.121912 -0.608968 1.254157 27 6 0 3.997760 -0.117120 -0.824979 28 6 0 6.328519 -0.209926 0.703454 29 6 0 5.199928 0.283608 -1.386363 30 6 0 6.375440 0.240827 -0.624076 31 6 0 7.618773 0.652809 -1.196247 32 1 0 -1.537147 -2.017063 1.025085 33 1 0 -0.355845 1.022714 1.147684 34 1 0 -1.831623 0.413282 1.935273 35 1 0 -0.144038 -2.117002 -1.697070 36 1 0 -1.793255 -2.690962 -1.369767 37 1 0 -0.407315 -3.496444 -0.612096 38 1 0 -1.048428 1.217804 -1.335563 39 1 0 -2.809542 0.040329 -2.529201 40 1 0 -5.992639 -1.428050 0.966586 41 1 0 -5.212712 -0.335068 -3.117057 42 1 0 -3.517960 2.295141 2.281820 43 1 0 3.079459 -1.364549 3.209120 44 1 0 -2.653876 4.514887 -1.134185 45 1 0 5.107755 -0.963767 2.279579 46 1 0 3.082849 -0.086537 -1.406094 47 1 0 7.238770 -0.247403 1.292419 48 1 0 5.236090 0.631631 -2.413315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083336 3.611161 6.201717 2.934841 0.000000 6 N 2.562673 5.330359 8.716564 3.127297 4.790633 7 N 5.942558 4.738755 6.553854 2.779431 1.350959 8 N 7.164017 4.963344 6.386908 4.786866 2.190430 9 N 9.355745 12.836785 15.786630 9.536556 11.044655 10 C 3.867710 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680099 2.961050 6.388487 2.406321 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917427 14 C 3.915052 4.113988 6.389279 2.810450 5.026271 15 C 1.751724 4.146093 7.833724 3.027071 4.300934 16 C 5.226466 1.353649 3.590956 3.737221 3.472567 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251345 9.972929 4.400743 5.641022 19 C 6.530437 2.334832 2.344533 4.867328 4.515372 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965342 3.804915 6.098001 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146328 5.865758 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627500 11.131510 5.191809 6.585971 25 C 7.083200 5.367826 6.620446 4.021357 2.089085 26 C 4.708441 8.717428 12.435527 6.561043 7.718248 27 C 4.974111 8.051835 11.071924 4.902803 6.652236 28 C 6.082935 9.990787 13.539131 7.479833 8.729940 29 C 6.292521 9.413699 12.293025 6.070933 7.799752 30 C 6.769717 10.309814 13.480325 7.274473 8.771672 31 C 8.195135 11.699483 14.739943 8.498169 10.005632 32 H 2.771164 2.347932 6.063745 3.303352 4.110103 33 H 3.289640 3.892083 7.444151 2.590748 2.073110 34 H 3.410928 2.304030 6.353720 3.353833 2.059436 35 H 4.378517 4.967863 6.950235 2.520292 5.186507 36 H 4.785724 3.932295 5.456687 3.092695 5.175441 37 H 3.819369 4.623046 7.071721 3.841416 5.939488 38 H 5.213680 4.605830 6.402762 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866055 40 H 6.931585 2.571326 2.608550 5.840306 5.215847 41 H 8.354728 5.195418 2.597564 4.754969 5.467234 42 H 5.869561 3.426812 6.118102 4.878675 2.132741 43 H 2.448618 6.810534 11.104261 6.191320 6.690760 44 H 8.018323 6.370898 7.118897 4.616658 3.130240 45 H 4.440945 8.692564 12.672466 7.060885 7.972064 46 H 4.900068 7.430985 10.148471 3.970048 5.991912 47 H 6.784564 10.849284 14.532724 8.520211 9.639138 48 H 7.115455 9.891056 12.413444 6.222546 8.100059 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943263 2.255401 0.000000 9 N 7.610275 10.646712 12.631301 0.000000 10 C 3.225523 2.977055 4.497120 10.368729 0.000000 11 C 2.494566 4.454916 5.940355 10.045559 1.562417 12 C 3.563407 2.426982 3.608746 10.397270 1.547147 13 C 4.669057 3.428180 4.405813 11.816225 1.535060 14 C 3.024782 5.381843 7.023773 10.095907 2.552081 15 C 1.297555 4.886786 6.489652 8.870036 2.556955 16 C 5.518750 4.310426 4.675735 12.915287 2.578404 17 C 5.498351 3.720733 4.735532 12.214083 2.547520 18 C 1.376899 5.975930 7.738787 6.866182 4.436945 19 C 6.849915 5.235662 5.228198 14.214396 3.868260 20 C 6.833827 4.748451 5.279642 13.569552 3.843523 21 C 6.037222 2.198828 1.322792 12.228935 3.601929 22 C 2.314201 6.469312 7.936555 7.777845 4.815225 23 C 7.395297 5.394488 5.489141 14.490007 4.333707 24 C 2.452437 6.680776 8.575537 5.396151 5.542296 25 C 6.382916 1.324002 1.353016 11.677953 4.126074 26 C 3.742255 7.863637 9.648017 4.833224 6.833444 27 C 2.826972 6.471698 8.546655 4.835885 5.595204 28 C 4.876281 8.714799 10.565519 3.510770 7.929396 29 C 4.212092 7.477548 9.566449 3.513263 6.886467 30 C 5.070274 8.547330 10.533315 2.592311 7.958402 31 C 6.465507 9.675180 11.665416 1.162981 9.275074 32 H 3.328931 4.971146 6.098459 10.937706 2.144467 33 H 2.938070 2.728760 4.164273 9.415372 2.158745 34 H 4.041632 3.302527 3.920523 11.078143 2.193748 35 H 2.791936 5.283267 7.165772 9.308188 2.826725 36 H 4.061821 5.508579 6.980810 11.058163 2.766534 37 H 3.260282 6.386796 7.984135 10.143967 3.501833 38 H 3.774996 1.925955 4.058723 9.687476 1.934130 39 H 5.269810 3.571324 4.975135 11.512412 2.705360 40 H 7.581444 6.068689 5.778672 15.052831 4.731482 41 H 7.577022 5.328197 5.871598 13.982724 4.713250 42 H 6.389110 3.228093 2.150898 12.839224 4.010020 43 H 3.357817 7.328759 8.678643 7.750396 5.835048 44 H 7.087641 2.103157 2.149015 11.834709 4.960985 45 H 4.105944 8.283233 9.911528 5.634558 7.129678 46 H 2.443903 5.723416 7.881327 5.656883 4.807910 47 H 5.843635 9.667212 11.442162 3.490778 8.910938 48 H 4.841597 7.608431 9.757206 3.495431 7.210190 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488342 17 C 3.566566 3.643389 1.396974 3.626593 4.917213 18 C 3.674546 4.435599 5.908066 4.278244 2.220476 19 C 4.441059 4.406571 2.451568 4.854416 5.825694 20 C 4.741195 4.809446 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622745 6.123513 5.431502 22 C 3.914640 4.577172 6.193037 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550345 7.042417 5.329558 3.583102 25 C 5.643704 3.476756 4.235511 6.570782 6.145169 26 C 6.169791 6.694211 8.339656 6.602533 4.730934 27 C 5.215047 5.789327 7.050707 5.375149 4.117686 28 C 7.360035 7.817306 9.441142 7.677038 5.977578 29 C 6.577039 7.055087 8.319629 6.646134 5.503325 30 C 7.541239 7.980833 9.438554 7.701957 6.306682 31 C 8.915674 9.301387 10.737042 9.008103 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572125 34 H 2.764700 1.090007 2.830962 4.236135 3.116191 35 H 2.164129 4.177057 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090501 3.427544 5.633992 6.465881 41 H 5.624069 5.718022 3.427586 5.387090 7.027504 42 H 5.095841 2.875903 3.927142 6.401559 5.615645 43 H 4.949361 5.456333 7.194786 5.796494 3.499361 44 H 6.491720 4.459671 5.035291 7.286220 6.982979 45 H 6.358116 6.878716 8.610582 6.908399 4.862729 46 H 4.558418 5.182171 6.200707 4.615510 3.706004 47 H 8.301083 8.724001 10.427179 8.651757 6.875910 48 H 7.039284 7.482050 8.566483 6.976502 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755279 4.310220 6.809767 4.518629 4.996290 22 C 6.656194 7.297196 1.373577 8.007744 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264701 9.168529 25 C 4.894751 4.354068 7.237862 5.569218 5.086677 26 C 9.127486 9.159550 2.511588 10.493203 10.524662 27 C 8.107870 7.575977 2.480669 9.411115 8.948724 28 C 10.321216 10.152111 3.780705 11.679793 11.530567 29 C 9.427934 8.743526 3.760706 10.714197 10.106070 30 C 10.462564 9.972278 4.273898 11.786867 11.347210 31 C 11.807385 11.189351 5.703208 13.117352 12.554717 32 H 2.738683 3.843874 4.309070 3.965702 4.809867 33 H 4.138443 4.493407 3.607659 5.471462 5.750347 34 H 2.893014 4.128594 4.767428 4.172085 5.124042 35 H 4.569120 3.844839 4.088380 5.589673 4.998898 36 H 3.378497 2.996092 5.344812 4.159296 3.841979 37 H 4.550113 4.626077 4.298218 5.510568 5.572312 38 H 4.027172 2.917033 4.923155 5.084975 4.237062 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681443 4.797781 7.083161 4.371901 5.362605 43 H 7.574301 8.336875 2.219293 8.914749 9.587475 44 H 5.783224 4.907156 7.943577 6.353979 5.546861 45 H 9.253754 9.553590 2.745246 10.621335 10.892342 46 H 7.341419 6.612911 2.665625 8.600308 7.974774 47 H 11.254618 11.183732 4.657330 12.621730 12.560741 48 H 9.765444 8.823603 4.628496 10.997386 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065767 8.848586 0.000000 24 C 7.792468 2.540160 9.803153 0.000000 25 C 2.088318 7.661289 5.630082 7.918559 0.000000 26 C 8.851365 3.032191 11.106274 1.402987 9.050890 27 C 7.930147 3.775242 9.758731 1.402679 7.698309 28 C 9.879651 4.415258 12.209358 2.425239 9.864263 29 C 9.060599 4.958141 10.992465 2.425382 8.634760 30 C 9.979932 5.222075 12.164127 2.803843 9.679852 31 C 11.201549 6.627850 13.434244 4.233172 10.750049 32 H 4.947331 4.214904 4.833764 5.688160 6.037777 33 H 3.205688 3.820979 6.133926 4.623993 3.869280 34 H 2.649134 4.593438 5.115245 6.025279 4.136432 35 H 6.397498 4.862031 5.743171 4.889223 6.516803 36 H 6.149956 5.780857 4.329904 6.392613 6.577042 37 H 7.006400 4.633985 5.940663 5.357943 7.590262 38 H 3.680800 5.665392 5.137790 5.606107 3.147281 39 H 4.697099 7.280219 3.374801 7.422253 4.300535 40 H 5.026387 8.506839 2.162106 9.978850 6.313525 41 H 5.784520 9.435140 2.144341 9.843349 5.558583 42 H 1.081200 6.936450 5.155687 8.182340 3.147902 43 H 7.607420 1.080565 9.819371 2.949653 8.467673 44 H 3.133651 8.481636 6.222720 8.482710 1.081334 45 H 9.022593 2.737007 11.352024 2.164310 9.449630 46 H 7.310065 4.035908 8.850454 2.145745 6.970539 47 H 10.742378 5.077364 13.201396 3.408886 10.787334 48 H 9.372590 5.899550 11.143894 3.409092 8.716818 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516405 8.392069 33 H 5.716603 4.913705 6.811569 6.150958 7.004333 34 H 7.061201 6.471632 8.276091 7.777711 8.598598 35 H 6.222069 4.681299 7.161945 5.866637 7.015288 36 H 7.683699 6.360607 8.741682 7.599536 8.710857 37 H 6.510973 5.556063 7.609424 6.806573 7.744230 38 H 6.936630 5.244686 7.785586 6.318010 7.521603 39 H 8.811547 7.019155 9.696229 8.094249 9.382622 40 H 11.148401 10.234077 12.384022 11.564588 12.581126 41 H 11.224393 9.493889 12.157795 10.573605 11.867261 42 H 9.172641 8.482762 10.282011 9.669716 10.513981 43 H 2.926499 4.321262 4.262383 5.322713 5.304160 44 H 9.613581 8.111434 10.314271 8.924659 10.002816 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320179 3.263548 0.000000 34 H 9.958603 2.611845 1.780343 0.000000 35 H 8.257355 3.059554 4.242086 4.737530 0.000000 36 H 9.989854 2.501010 4.711167 4.534434 1.776647 37 H 9.054038 2.479002 4.849975 4.878904 1.774639 38 H 8.686714 4.034336 2.585391 3.458181 3.474124 39 H 10.530985 4.299395 4.528266 4.585515 3.528659 40 H 13.938377 4.494638 6.149186 4.652195 6.463424 41 H 13.012010 5.787593 6.604600 6.125180 5.557257 42 H 11.782233 4.908982 3.592257 2.550533 6.832417 43 H 6.639454 5.148673 4.663674 5.376068 5.918431 44 H 10.974826 6.969641 4.762682 5.188528 7.113232 45 H 4.582564 6.843823 5.922687 7.083063 6.687677 46 H 4.600573 5.566141 4.424572 5.963773 3.823644 47 H 2.673619 8.956556 7.701450 9.117116 8.181583 48 H 2.675608 8.044558 6.641039 8.301233 6.083894 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968734 6.161683 6.061819 4.950633 0.000000 41 H 4.505101 6.273832 4.788151 2.502343 4.298725 42 H 6.416379 7.182849 4.510510 5.360220 4.660046 43 H 6.816813 5.595021 6.660491 8.341604 9.345372 44 H 7.260883 8.336728 3.672706 4.689559 7.132957 45 H 7.995304 6.722517 7.465058 9.317520 11.187416 46 H 5.528177 4.943596 4.332866 5.999811 9.475957 47 H 9.728088 8.523266 8.816506 10.754355 13.287976 48 H 7.844764 7.220347 6.403149 8.068164 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601261 0.000000 44 H 5.831080 4.164493 9.289951 0.000000 45 H 11.663232 9.220817 2.266860 10.095165 0.000000 46 H 8.473812 7.927407 4.788896 7.359147 4.295808 47 H 13.209488 11.097329 4.713982 11.244210 2.455380 48 H 10.516997 10.071989 6.344097 8.886361 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703067577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3277 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1330 383. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000236 -0.000001251 -0.000000936 2 9 0.000000167 -0.000001102 -0.000000327 3 9 -0.000000025 0.000000422 -0.000000034 4 8 -0.000000134 0.000000664 0.000000227 5 7 0.000000036 -0.000000600 0.000001173 6 7 0.000000099 -0.000000015 -0.000000608 7 7 -0.000000161 0.000000215 0.000001724 8 7 -0.000000062 -0.000000368 0.000002253 9 7 -0.000000119 0.000001303 -0.000000055 10 6 0.000000050 0.000000022 0.000000049 11 6 0.000000097 -0.000000168 -0.000000707 12 6 0.000000014 -0.000000596 0.000000576 13 6 0.000000007 0.000000099 0.000000064 14 6 0.000000065 0.000000438 -0.000001250 15 6 0.000000084 -0.000000559 -0.000000717 16 6 0.000000043 -0.000000477 -0.000000047 17 6 -0.000000134 0.000000776 0.000000098 18 6 0.000000129 -0.000000420 -0.000000621 19 6 0.000000086 -0.000000352 -0.000000157 20 6 -0.000000156 0.000000881 0.000000133 21 6 -0.000000039 -0.000000886 0.000001696 22 6 0.000000259 -0.000001227 -0.000000877 23 6 -0.000000073 0.000000317 -0.000000062 24 6 0.000000041 -0.000000087 -0.000000539 25 6 -0.000000295 -0.000000052 0.000002209 26 6 0.000000103 -0.000000455 -0.000000648 27 6 -0.000000042 0.000000629 -0.000000270 28 6 0.000000081 -0.000000073 -0.000000558 29 6 -0.000000070 0.000000978 -0.000000141 30 6 -0.000000028 0.000000639 -0.000000300 31 6 -0.000000249 0.000000938 -0.000000077 32 1 0.000000146 -0.000000627 -0.000000913 33 1 0.000000025 -0.000000640 0.000000625 34 1 0.000000111 -0.000001146 0.000000407 35 1 -0.000000022 0.000000894 -0.000001073 36 1 0.000000015 0.000000635 -0.000001267 37 1 0.000000117 0.000000298 -0.000001783 38 1 -0.000000137 0.000000624 0.000000777 39 1 -0.000000169 0.000001214 0.000000266 40 1 0.000000128 -0.000000802 -0.000000296 41 1 -0.000000205 0.000001410 0.000000246 42 1 0.000000014 -0.000001425 0.000001584 43 1 0.000000284 -0.000001580 -0.000000907 44 1 -0.000000289 0.000000454 0.000002666 45 1 0.000000198 -0.000001001 -0.000000826 46 1 -0.000000105 0.000000893 -0.000000210 47 1 0.000000087 -0.000000367 -0.000000604 48 1 -0.000000208 0.000001530 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000025 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -4.09D-12 DEPred=-1.11D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.27082728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. 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 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 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0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 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-0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.222645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730746 2.573136 2 9 0 -3.567916 -1.090234 1.752932 3 9 0 -7.014349 -1.105427 -1.411754 4 8 0 -0.869918 0.259113 -1.274028 5 7 0 -2.106304 2.040716 0.703477 6 7 0 1.543500 -1.027872 0.242234 7 7 0 -1.797454 2.734071 -0.414092 8 7 0 -3.462424 3.760860 0.708591 9 7 0 8.630853 0.988209 -1.660695 10 6 0 -1.555183 -0.221019 -0.146506 11 6 0 -0.890260 -1.574982 0.260691 12 6 0 -1.417049 0.802581 1.005373 13 6 0 -3.035684 -0.462144 -0.472677 14 6 0 -0.804279 -2.529809 -0.933114 15 6 0 0.472515 -1.397060 0.874957 16 6 0 -3.968321 -0.881655 0.476791 17 6 0 -3.517375 -0.273634 -1.770357 18 6 0 2.644710 -0.978639 1.067317 19 6 0 -5.305812 -1.104434 0.193779 20 6 0 -4.851177 -0.484633 -2.105996 21 6 0 -3.101083 2.664946 1.355263 22 6 0 2.396620 -1.327556 2.372470 23 6 0 -5.725536 -0.896830 -1.112144 24 6 0 3.938125 -0.566813 0.502325 25 6 0 -2.640834 3.753589 -0.366393 26 6 0 5.121913 -0.609001 1.254148 27 6 0 3.997747 -0.117078 -0.824962 28 6 0 6.328519 -0.209950 0.703448 29 6 0 5.199913 0.283659 -1.386344 30 6 0 6.375431 0.240846 -0.624068 31 6 0 7.618762 0.652838 -1.196236 32 1 0 -1.537152 -2.017065 1.025089 33 1 0 -0.355837 1.022706 1.147672 34 1 0 -1.831618 0.413287 1.935265 35 1 0 -0.144042 -2.117021 -1.697065 36 1 0 -1.793261 -2.690975 -1.369761 37 1 0 -0.407323 -3.496457 -0.612084 38 1 0 -1.048424 1.217788 -1.335575 39 1 0 -2.809547 0.040314 -2.529203 40 1 0 -5.992640 -1.428038 0.966599 41 1 0 -5.212720 -0.335079 -3.117051 42 1 0 -3.517938 2.295162 2.281809 43 1 0 3.079459 -1.364560 3.209120 44 1 0 -2.653849 4.514881 -1.134212 45 1 0 5.107762 -0.963837 2.279558 46 1 0 3.082831 -0.086470 -1.406069 47 1 0 7.238775 -0.247454 1.292403 48 1 0 5.236069 0.631716 -2.413285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083342 3.611165 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127294 4.790621 7 N 5.942564 4.738759 6.553858 2.779430 1.350959 8 N 7.164023 4.963355 6.386923 4.786867 2.190430 9 N 9.355744 12.836773 15.786628 9.536548 11.044620 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680105 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915048 4.113990 6.389283 2.810448 5.026271 15 C 1.751724 4.146090 7.833724 3.027073 4.300932 16 C 5.226465 1.353649 3.590956 3.737221 3.472570 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251340 9.972928 4.400743 5.641012 19 C 6.530436 2.334832 2.344533 4.867328 4.515376 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965348 3.804925 6.098012 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146332 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131509 5.191807 6.585954 25 C 7.083205 5.367833 6.620457 4.021356 2.089085 26 C 4.708440 8.717426 12.435527 6.561047 7.718249 27 C 4.974110 8.051822 11.071920 4.902790 6.652191 28 C 6.082935 9.990783 13.539131 7.479834 8.729933 29 C 6.292520 9.413685 12.293022 6.070919 7.799705 30 C 6.769716 10.309804 13.480323 7.274467 8.771644 31 C 8.195134 11.699472 14.739941 8.498162 10.005599 32 H 2.771163 2.347930 6.063743 3.303351 4.110104 33 H 3.289646 3.892082 7.444151 2.590750 2.073110 34 H 3.410935 2.304029 6.353718 3.353833 2.059437 35 H 4.378513 4.967865 6.950241 2.520291 5.186506 36 H 4.785721 3.932299 5.456692 3.092692 5.175443 37 H 3.819362 4.623046 7.071725 3.841415 5.939488 38 H 5.213685 4.605831 6.402764 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320667 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215851 41 H 8.354729 5.195418 2.597564 4.754968 5.467235 42 H 5.869567 3.426823 6.118112 4.878676 2.132741 43 H 2.448619 6.810531 11.104259 6.191325 6.690761 44 H 8.018329 6.370905 7.118908 4.616657 3.130240 45 H 4.440945 8.692566 12.672467 7.060895 7.972084 46 H 4.900066 7.430967 10.148465 3.970024 5.991847 47 H 6.784565 10.849283 14.532726 8.520216 9.639142 48 H 7.115454 9.891038 12.413439 6.222525 8.099996 6 7 8 9 10 6 N 0.000000 7 N 5.073949 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646673 12.631249 0.000000 10 C 3.225518 2.977055 4.497124 10.368719 0.000000 11 C 2.494566 4.454915 5.940358 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397246 1.547147 13 C 4.669055 3.428182 4.405821 11.816217 1.535060 14 C 3.024785 5.381841 7.023778 10.095917 2.552082 15 C 1.297555 4.886783 6.489650 8.870035 2.556954 16 C 5.518747 4.310430 4.675747 12.915279 2.578405 17 C 5.498350 3.720735 4.735541 12.214079 2.547520 18 C 1.376899 5.975920 7.738774 6.866181 4.436943 19 C 6.849912 5.235667 5.228212 14.214390 3.868260 20 C 6.833827 4.748454 5.279654 13.569550 3.843523 21 C 6.037209 2.198828 1.322792 12.228891 3.601932 22 C 2.314201 6.469312 7.936552 7.777844 4.815227 23 C 7.395296 5.394492 5.489156 14.490003 4.333708 24 C 2.452437 6.680758 8.575513 5.396151 5.542291 25 C 6.382902 1.324002 1.353016 11.677905 4.126075 26 C 3.742253 7.863638 9.648013 4.833224 6.833446 27 C 2.826974 6.471648 8.546598 4.835885 5.595189 28 C 4.876281 8.714792 10.565505 3.510769 7.929394 29 C 4.212093 7.477496 9.566386 3.513262 6.886452 30 C 5.070274 8.547299 10.533274 2.592311 7.958393 31 C 6.465507 9.675144 11.665369 1.162981 9.275065 32 H 3.328931 4.971146 6.098464 10.937707 2.144467 33 H 2.938056 2.728761 4.164271 9.415345 2.158745 34 H 4.041623 3.302527 3.920523 11.078121 2.193748 35 H 2.791939 5.283264 7.165774 9.308198 2.826725 36 H 4.061824 5.508579 6.980818 11.058173 2.766534 37 H 3.260289 6.386795 7.984139 10.143985 3.501833 38 H 3.774989 1.925953 4.058723 9.687457 1.934130 39 H 5.269811 3.571324 4.975141 11.512410 2.705359 40 H 7.581442 6.068694 5.778687 15.052823 4.731482 41 H 7.577023 5.328199 5.871609 13.982724 4.713250 42 H 6.389098 3.228093 2.150899 12.839182 4.010023 43 H 3.357817 7.328760 8.678640 7.750394 5.835050 44 H 7.087627 2.103157 2.149015 11.834657 4.960986 45 H 4.105941 8.283254 9.911548 5.634558 7.129685 46 H 2.443906 5.723343 7.881250 5.656883 4.807887 47 H 5.843634 9.667215 11.442162 3.490778 8.910940 48 H 4.841598 7.608359 9.757122 3.495431 7.210170 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488340 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905387 2.535113 3.622752 6.123517 5.431500 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550332 7.042414 5.329562 3.583102 25 C 5.643705 3.476756 4.235517 6.570783 6.145166 26 C 6.169789 6.694213 8.339657 6.602528 4.730933 27 C 5.215049 5.789294 7.050697 5.375167 4.117687 28 C 7.360034 7.817301 9.441142 7.677036 5.977577 29 C 6.577041 7.055053 8.319619 6.646152 5.503325 30 C 7.541239 7.980813 9.438548 7.701965 6.306682 31 C 8.915675 9.301365 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572121 34 H 2.764700 1.090007 2.830960 4.236135 3.116189 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629619 4.942295 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095844 2.875903 3.927148 6.401564 5.615643 43 H 4.949361 5.456334 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035296 7.286221 6.982976 45 H 6.358112 6.878731 8.610587 6.908383 4.862726 46 H 4.558421 5.182122 6.200691 4.615540 3.706006 47 H 8.301082 8.724004 10.427180 8.651750 6.875909 48 H 7.039287 7.482005 8.566469 6.976528 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755289 4.310226 6.809755 4.518640 4.996298 22 C 6.656192 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799713 1.470285 9.264697 9.168529 25 C 4.894759 4.354074 7.237850 5.569227 5.086684 26 C 9.127485 9.159553 2.511587 10.493203 10.524664 27 C 8.107859 7.575971 2.480669 9.411107 8.948721 28 C 10.321214 10.152112 3.780704 11.679791 11.530569 29 C 9.427923 8.743520 3.760706 10.714189 10.106066 30 C 10.462557 9.972276 4.273898 11.786861 11.347209 31 C 11.807378 11.189348 5.703207 13.117346 12.554715 32 H 2.738681 3.843873 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893012 4.128592 4.767421 4.172083 5.124040 35 H 4.569123 3.844844 4.088381 5.589678 4.998903 36 H 3.378502 2.996095 5.344814 4.159301 3.841983 37 H 4.550115 4.626079 4.298221 5.510571 5.572315 38 H 4.027174 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681454 4.797787 7.083149 4.371912 5.362613 43 H 7.574300 8.336877 2.219292 8.914747 9.587476 44 H 5.783232 4.907162 7.943565 6.353989 5.546869 45 H 9.253756 9.553595 2.745245 10.621336 10.892345 46 H 7.341404 6.612901 2.665625 8.600296 7.974767 47 H 11.254618 11.183735 4.657330 12.621730 12.560744 48 H 9.765430 8.823593 4.628496 10.997375 10.153482 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065778 8.848586 0.000000 24 C 7.792447 2.540160 9.803151 0.000000 25 C 2.088318 7.661288 5.630091 7.918538 0.000000 26 C 8.851363 3.032192 11.106275 1.402987 9.050889 27 C 7.930097 3.775240 9.758726 1.402679 7.698253 28 C 9.879640 4.415258 12.209357 2.425239 9.864252 29 C 9.060545 4.958139 10.992460 2.425382 8.634698 30 C 9.979896 5.222074 12.164125 2.803843 9.679813 31 C 11.201509 6.627849 13.434241 4.233172 10.750004 32 H 4.947335 4.214904 4.833762 5.688160 6.037780 33 H 3.205686 3.820979 6.133926 4.623977 3.869279 34 H 2.649135 4.593438 5.115242 6.025267 4.136433 35 H 6.397500 4.862029 5.743177 4.889227 6.516802 36 H 6.149963 5.780856 4.329909 6.392617 6.577045 37 H 7.006403 4.633982 5.940666 5.357951 7.590263 38 H 3.680800 5.665395 5.137792 5.606099 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300538 40 H 5.026398 8.506836 2.162106 9.978846 6.313535 41 H 5.784528 9.435142 2.144341 9.843350 5.558590 42 H 1.081201 6.936447 5.155697 8.182319 3.147903 43 H 7.607417 1.080565 9.819370 2.949652 8.467672 44 H 3.133651 8.481634 6.222730 8.482687 1.081334 45 H 9.022612 2.737009 11.352026 2.164310 9.449651 46 H 7.309996 4.035906 8.850446 2.145745 6.970460 47 H 10.742378 5.077364 13.201397 3.408886 10.787335 48 H 9.372518 5.899548 11.143887 3.409092 8.716735 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716604 4.913664 6.811563 6.150918 7.004309 34 H 7.061203 6.471603 8.276087 7.777680 8.598580 35 H 6.222062 4.681319 7.161942 5.866656 7.015296 36 H 7.683693 6.360623 8.741680 7.599552 8.710864 37 H 6.510966 5.556092 7.609422 6.806603 7.744245 38 H 6.936634 5.244658 7.785585 6.317981 7.521587 39 H 8.811550 7.019150 9.696232 8.094244 9.382621 40 H 11.148399 10.234068 12.384020 11.564579 12.581120 41 H 11.224396 9.493887 12.157798 10.573604 11.867261 42 H 9.172638 8.482715 10.282000 9.669665 10.513947 43 H 2.926500 4.321259 4.262383 5.322710 5.304158 44 H 9.613579 8.111375 10.314259 8.924594 10.002775 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263547 0.000000 34 H 9.958582 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242083 4.737530 0.000000 36 H 9.989863 2.501010 4.711165 4.534435 1.776647 37 H 9.054055 2.479002 4.849972 4.878903 1.774639 38 H 8.686696 4.034336 2.585392 3.458180 3.474123 39 H 10.530983 4.299394 4.528266 4.585513 3.528663 40 H 13.938370 4.494636 6.149186 4.652193 6.463429 41 H 13.012011 5.787591 6.604601 6.125177 5.557263 42 H 11.782195 4.908988 3.592254 2.550534 6.832420 43 H 6.639452 5.148674 4.663675 5.376069 5.918428 44 H 10.974778 6.969643 4.762682 5.188529 7.113231 45 H 4.582564 6.843819 5.922706 7.083079 6.687660 46 H 4.600573 5.566145 4.424512 5.963730 3.823679 47 H 2.673619 8.956554 7.701454 9.117120 8.181575 48 H 2.675608 8.044562 6.640987 8.301193 6.083923 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136412 4.685592 2.431614 0.000000 40 H 4.968740 6.161686 6.061821 4.950633 0.000000 41 H 4.505105 6.273835 4.788153 2.502344 4.298725 42 H 6.416388 7.182854 4.510510 5.360223 4.660058 43 H 6.816811 5.595018 6.660494 8.341607 9.345368 44 H 7.260885 8.336728 3.672705 4.689563 7.132968 45 H 7.995289 6.722494 7.465072 9.317526 11.187416 46 H 5.528203 4.943642 4.332819 5.999802 9.475945 47 H 9.728082 8.523256 8.816511 10.754360 13.287975 48 H 7.844788 7.220388 6.403108 8.068156 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480481 7.601258 0.000000 44 H 5.831088 4.164493 9.289950 0.000000 45 H 11.663236 9.220835 2.266866 10.095186 0.000000 46 H 8.473808 7.927343 4.788893 7.359065 4.295808 47 H 13.209492 11.097328 4.713984 11.244211 2.455381 48 H 10.516994 10.071922 6.344093 8.886271 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706424005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3410 3229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000302 -0.000001501 -0.000000957 2 9 0.000000162 -0.000001118 -0.000000252 3 9 -0.000000102 0.000000406 -0.000000064 4 8 -0.000000033 0.000000569 0.000000265 5 7 -0.000000138 -0.000000376 0.000001539 6 7 0.000000036 -0.000000113 -0.000000647 7 7 -0.000000175 -0.000000015 0.000001455 8 7 -0.000000203 -0.000000843 0.000002298 9 7 -0.000000189 0.000001271 -0.000000022 10 6 -0.000000101 -0.000000045 0.000000052 11 6 0.000000074 -0.000000230 -0.000000755 12 6 0.000000060 -0.000000640 0.000000578 13 6 -0.000000059 0.000000104 -0.000000062 14 6 0.000000019 0.000000464 -0.000001234 15 6 0.000000134 -0.000000306 -0.000000664 16 6 0.000000097 -0.000000415 -0.000000231 17 6 -0.000000063 0.000000770 0.000000249 18 6 0.000000107 -0.000000545 -0.000000693 19 6 0.000000072 -0.000000368 -0.000000149 20 6 -0.000000118 0.000000900 0.000000117 21 6 -0.000000027 -0.000000821 0.000001630 22 6 0.000000161 -0.000001044 -0.000000744 23 6 0.000000014 0.000000320 0.000000038 24 6 0.000000067 -0.000000101 -0.000000537 25 6 -0.000000127 0.000000337 0.000002369 26 6 0.000000222 -0.000000406 -0.000000598 27 6 -0.000000041 0.000000638 -0.000000412 28 6 0.000000045 -0.000000057 -0.000000608 29 6 -0.000000025 0.000000971 -0.000000108 30 6 -0.000000010 0.000000630 -0.000000280 31 6 -0.000000236 0.000000945 -0.000000093 32 1 0.000000207 -0.000000620 -0.000000937 33 1 0.000000041 -0.000000633 0.000000611 34 1 0.000000119 -0.000001092 0.000000385 35 1 -0.000000021 0.000000889 -0.000001076 36 1 0.000000044 0.000000648 -0.000001246 37 1 0.000000114 0.000000300 -0.000001793 38 1 -0.000000196 0.000000707 0.000000776 39 1 -0.000000198 0.000001205 0.000000263 40 1 0.000000134 -0.000000808 -0.000000283 41 1 -0.000000214 0.000001414 0.000000220 42 1 0.000000107 -0.000001341 0.000001445 43 1 0.000000294 -0.000001571 -0.000000883 44 1 -0.000000294 0.000000480 0.000002626 45 1 0.000000199 -0.000000972 -0.000000812 46 1 -0.000000101 0.000000872 -0.000000217 47 1 0.000000072 -0.000000359 -0.000000577 48 1 -0.000000229 0.000001500 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 Search for a local minimum. Step number 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= 6.46D-11 DEPred=-6.22D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.88107100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 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2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 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-3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00482 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.218699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730730 2.573135 2 9 0 -3.567919 -1.090244 1.752924 3 9 0 -7.014340 -1.105432 -1.411774 4 8 0 -0.869916 0.259137 -1.274016 5 7 0 -2.106322 2.040717 0.703499 6 7 0 1.543506 -1.027866 0.242232 7 7 0 -1.797476 2.734083 -0.414064 8 7 0 -3.462466 3.760842 0.708616 9 7 0 8.630871 0.988157 -1.660713 10 6 0 -1.555184 -0.221008 -0.146500 11 6 0 -0.890255 -1.574971 0.260688 12 6 0 -1.417058 0.802585 1.005387 13 6 0 -3.035682 -0.462137 -0.472678 14 6 0 -0.804271 -2.529790 -0.933123 15 6 0 0.472519 -1.397048 0.874955 16 6 0 -3.968320 -0.881658 0.476783 17 6 0 -3.517369 -0.273620 -1.770359 18 6 0 2.644716 -0.978630 1.067316 19 6 0 -5.305810 -1.104442 0.193765 20 6 0 -4.851169 -0.484624 -2.106004 21 6 0 -3.101115 2.664929 1.355283 22 6 0 2.396622 -1.327540 2.372470 23 6 0 -5.725530 -0.896831 -1.112158 24 6 0 3.938132 -0.566814 0.502321 25 6 0 -2.640868 3.753590 -0.366361 26 6 0 5.121912 -0.608957 1.254160 27 6 0 3.997766 -0.117135 -0.824985 28 6 0 6.328520 -0.209919 0.703456 29 6 0 5.199934 0.283589 -1.386370 30 6 0 6.375444 0.240820 -0.624079 31 6 0 7.618777 0.652797 -1.196251 32 1 0 -1.537145 -2.017061 1.025084 33 1 0 -0.355848 1.022717 1.147688 34 1 0 -1.831625 0.413282 1.935276 35 1 0 -0.144036 -2.116994 -1.697072 36 1 0 -1.793253 -2.690956 -1.369770 37 1 0 -0.407312 -3.496438 -0.612100 38 1 0 -1.048430 1.217810 -1.335558 39 1 0 -2.809540 0.040335 -2.529200 40 1 0 -5.992639 -1.428054 0.966581 41 1 0 -5.212709 -0.335065 -3.117059 42 1 0 -3.517970 2.295133 2.281823 43 1 0 3.079460 -1.364544 3.209121 44 1 0 -2.653888 4.514889 -1.134175 45 1 0 5.107754 -0.963744 2.279586 46 1 0 3.082856 -0.086560 -1.406103 47 1 0 7.238770 -0.247387 1.292424 48 1 0 5.236098 0.631601 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622006 4.273454 6.295631 0.000000 5 N 5.083334 3.611159 6.201715 2.934841 0.000000 6 N 2.562673 5.330361 8.716564 3.127298 4.790638 7 N 5.942557 4.738753 6.553852 2.779432 1.350959 8 N 7.164016 4.963338 6.386900 4.786866 2.190430 9 N 9.355745 12.836789 15.786631 9.536559 11.044668 10 C 3.867710 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680097 2.961050 6.388487 2.406320 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917426 14 C 3.915053 4.113988 6.389277 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027071 4.300935 16 C 5.226467 1.353649 3.590956 3.737220 3.472565 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251348 9.972930 4.400743 5.641027 19 C 6.530438 2.334832 2.344533 4.867328 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669564 21 C 5.965342 3.804910 6.097996 4.204675 1.343158 22 C 1.713465 6.001325 10.145740 5.146326 5.865759 23 C 7.491586 3.591850 1.339521 4.993941 5.002445 24 C 3.981114 7.627503 11.131511 5.191811 6.585979 25 C 7.083199 5.367823 6.620442 4.021357 2.089085 26 C 4.708441 8.717429 12.435527 6.561042 7.718250 27 C 4.974111 8.051841 11.071925 4.902809 6.652253 28 C 6.082935 9.990789 13.539131 7.479832 8.729944 29 C 6.292521 9.413704 12.293027 6.070939 7.799771 30 C 6.769717 10.309817 13.480326 7.274475 8.771685 31 C 8.195135 11.699487 14.739944 8.498172 10.005645 32 H 2.771164 2.347932 6.063746 3.303352 4.110102 33 H 3.289640 3.892083 7.444151 2.590747 2.073110 34 H 3.410927 2.304031 6.353721 3.353833 2.059436 35 H 4.378517 4.967863 6.950233 2.520293 5.186508 36 H 4.785725 3.932294 5.456684 3.092696 5.175440 37 H 3.819371 4.623046 7.071720 3.841416 5.939488 38 H 5.213678 4.605829 6.402761 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320669 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754969 5.467233 42 H 5.869560 3.426807 6.118097 4.878674 2.132741 43 H 2.448618 6.810536 11.104261 6.191319 6.690761 44 H 8.018323 6.370895 7.118891 4.616658 3.130240 45 H 4.440945 8.692564 12.672465 7.060882 7.972059 46 H 4.900068 7.430992 10.148473 3.970058 5.991936 47 H 6.784564 10.849285 14.532724 8.520209 9.639139 48 H 7.115456 9.891062 12.413446 6.222553 8.100083 6 7 8 9 10 6 N 0.000000 7 N 5.073968 0.000000 8 N 6.943270 2.255401 0.000000 9 N 7.610275 10.646728 12.631322 0.000000 10 C 3.225525 2.977056 4.497119 10.368733 0.000000 11 C 2.494566 4.454917 5.940354 10.045558 1.562417 12 C 3.563411 2.426982 3.608746 10.397279 1.547147 13 C 4.669058 3.428178 4.405809 11.816227 1.535060 14 C 3.024780 5.381843 7.023771 10.095902 2.552081 15 C 1.297555 4.886788 6.489653 8.870035 2.556955 16 C 5.518752 4.310424 4.675729 12.915290 2.578404 17 C 5.498351 3.720732 4.735527 12.214084 2.547520 18 C 1.376899 5.975935 7.738794 6.866182 4.436946 19 C 6.849915 5.235660 5.228190 14.214399 3.868260 20 C 6.833827 4.748449 5.279636 13.569553 3.843523 21 C 6.037228 2.198828 1.322792 12.228952 3.601928 22 C 2.314201 6.469313 7.936558 7.777845 4.815225 23 C 7.395297 5.394485 5.489134 14.490008 4.333707 24 C 2.452437 6.680785 8.575548 5.396151 5.542298 25 C 6.382922 1.324002 1.353016 11.677973 4.126074 26 C 3.742255 7.863640 9.648021 4.833223 6.833445 27 C 2.826972 6.471718 8.546677 4.835884 5.595210 28 C 4.876282 8.714804 10.565528 3.510769 7.929397 29 C 4.212092 7.477569 9.566474 3.513262 6.886472 30 C 5.070274 8.547344 10.533333 2.592311 7.958405 31 C 6.465506 9.675195 11.665436 1.162981 9.275078 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938076 2.728760 4.164275 9.415383 2.158745 34 H 4.041635 3.302527 3.920522 11.078151 2.193749 35 H 2.791934 5.283268 7.165770 9.308183 2.826725 36 H 4.061820 5.508579 6.980806 11.058159 2.766534 37 H 3.260280 6.386796 7.984133 10.143960 3.501833 38 H 3.774999 1.925955 4.058722 9.687484 1.934129 39 H 5.269810 3.571324 4.975132 11.512413 2.705360 40 H 7.581445 6.068686 5.778664 15.052833 4.731482 41 H 7.577021 5.328195 5.871592 13.982724 4.713250 42 H 6.389115 3.228093 2.150898 12.839241 4.010019 43 H 3.357817 7.328760 8.678646 7.750396 5.835048 44 H 7.087647 2.103157 2.149015 11.834731 4.960985 45 H 4.105945 8.283229 9.911525 5.634557 7.129676 46 H 2.443902 5.723444 7.881356 5.656882 4.807919 47 H 5.843635 9.667213 11.442166 3.490778 8.910938 48 H 4.841596 7.608459 9.757238 3.495431 7.210198 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836063 4.488343 17 C 3.566566 3.643390 1.396974 3.626591 4.917213 18 C 3.674546 4.435603 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854415 5.825695 20 C 4.741194 4.809446 2.442182 4.683560 6.169302 21 C 4.905383 2.535113 3.622742 6.123511 5.431503 22 C 3.914640 4.577172 6.193037 4.755846 2.439171 23 C 5.071929 5.092636 2.798781 5.188197 6.527989 24 C 4.938430 5.550351 7.042419 5.329556 3.583102 25 C 5.643704 3.476756 4.235509 6.570782 6.145170 26 C 6.169791 6.694212 8.339656 6.602535 4.730935 27 C 5.215047 5.789340 7.050711 5.375142 4.117686 28 C 7.360035 7.817308 9.441143 7.677038 5.977578 29 C 6.577038 7.055100 8.319633 6.646127 5.503325 30 C 7.541239 7.980841 9.438556 7.701954 6.306682 31 C 8.915674 9.301396 10.737044 9.008098 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141397 2.572127 34 H 2.764701 1.090007 2.830963 4.236135 3.116192 35 H 2.164129 4.177058 3.549550 1.090838 2.741129 36 H 2.172377 4.241194 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942293 40 H 5.153076 5.090500 3.427544 5.633991 6.465881 41 H 5.624069 5.718022 3.427586 5.387088 7.027504 42 H 5.095839 2.875903 3.927138 6.401556 5.615646 43 H 4.949361 5.456333 7.194786 5.796495 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982981 45 H 6.358117 6.878711 8.610581 6.908404 4.862730 46 H 4.558417 5.182189 6.200712 4.615499 3.706004 47 H 8.301084 8.724001 10.427178 8.651759 6.875911 48 H 7.039283 7.482067 8.566488 6.976493 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755274 4.310217 6.809773 4.518623 4.996286 22 C 6.656195 7.297196 1.373577 8.007745 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799714 1.470285 9.264703 9.168529 25 C 4.894747 4.354066 7.237868 5.569213 5.086673 26 C 9.127486 9.159550 2.511588 10.493204 10.524662 27 C 8.107874 7.575980 2.480669 9.411118 8.948726 28 C 10.321218 10.152111 3.780705 11.679794 11.530567 29 C 9.427938 8.743529 3.760706 10.714201 10.106072 30 C 10.462567 9.972279 4.273898 11.786869 11.347211 31 C 11.807388 11.189352 5.703208 13.117354 12.554717 32 H 2.738683 3.843875 4.309069 3.965703 4.809868 33 H 4.138443 4.493406 3.607664 5.471462 5.750347 34 H 2.893015 4.128595 4.767431 4.172086 5.124043 35 H 4.569119 3.844837 4.088379 5.589672 4.998896 36 H 3.378496 2.996090 5.344812 4.159294 3.841977 37 H 4.550112 4.626075 4.298216 5.510567 5.572310 38 H 4.027171 2.917032 4.923158 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681438 4.797778 7.083167 4.371895 5.362601 43 H 7.574302 8.336875 2.219293 8.914750 9.587475 44 H 5.783220 4.907153 7.943583 6.353974 5.546856 45 H 9.253753 9.553589 2.745246 10.621334 10.892341 46 H 7.341425 6.612915 2.665625 8.600312 7.974776 47 H 11.254618 11.183731 4.657330 12.621730 12.560740 48 H 9.765449 8.823606 4.628496 10.997390 10.153490 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065762 8.848587 0.000000 24 C 7.792477 2.540160 9.803153 0.000000 25 C 2.088318 7.661291 5.630077 7.918570 0.000000 26 C 8.851369 3.032191 11.106274 1.402987 9.050893 27 C 7.930167 3.775242 9.758733 1.402679 7.698331 28 C 9.879658 4.415258 12.209358 2.425239 9.864271 29 C 9.060620 4.958141 10.992467 2.425382 8.634784 30 C 9.979947 5.222076 12.164129 2.803843 9.679868 31 C 11.201566 6.627850 13.434245 4.233172 10.750067 32 H 4.947329 4.214904 4.833765 5.688160 6.037777 33 H 3.205689 3.820980 6.133926 4.624000 3.869280 34 H 2.649134 4.593438 5.115246 6.025284 4.136432 35 H 6.397497 4.862031 5.743169 4.889221 6.516803 36 H 6.149952 5.780858 4.329901 6.392612 6.577040 37 H 7.006398 4.633986 5.940661 5.357940 7.590262 38 H 3.680800 5.665392 5.137789 5.606112 3.147282 39 H 4.697097 7.280218 3.374801 7.422253 4.300534 40 H 5.026381 8.506840 2.162106 9.978852 6.313521 41 H 5.784517 9.435139 2.144341 9.843349 5.558580 42 H 1.081200 6.936452 5.155682 8.182349 3.147902 43 H 7.607422 1.080565 9.819371 2.949653 8.467675 44 H 3.133651 8.481638 6.222715 8.482721 1.081334 45 H 9.022589 2.737007 11.352023 2.164310 9.449625 46 H 7.310091 4.035908 8.850457 2.145746 6.970569 47 H 10.742381 5.077364 13.201396 3.408886 10.787336 48 H 9.372617 5.899550 11.143896 3.409092 8.716850 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137402 8.076998 7.516404 8.392069 33 H 5.716604 4.913721 6.811572 6.150973 7.004342 34 H 7.061202 6.471644 8.276094 7.777722 8.598605 35 H 6.222071 4.681292 7.161945 5.866630 7.015284 36 H 7.683700 6.360601 8.741683 7.599530 8.710854 37 H 6.510975 5.556052 7.609424 6.806563 7.744224 38 H 6.936631 5.244698 7.785588 6.318022 7.521610 39 H 8.811546 7.019157 9.696228 8.094251 9.382623 40 H 11.148402 10.234080 12.384024 11.564591 12.581129 41 H 11.224392 9.493890 12.157795 10.573606 11.867261 42 H 9.172644 8.482781 10.282018 9.669736 10.513996 43 H 2.926498 4.321264 4.262383 5.322714 5.304160 44 H 9.613585 8.111457 10.314279 8.924686 10.002834 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320188 3.263548 0.000000 34 H 9.958610 2.611845 1.780343 0.000000 35 H 8.257350 3.059554 4.242088 4.737531 0.000000 36 H 9.989850 2.501010 4.711167 4.534434 1.776647 37 H 9.054031 2.479002 4.849976 4.878904 1.774639 38 H 8.686721 4.034336 2.585390 3.458181 3.474124 39 H 10.530986 4.299396 4.528265 4.585516 3.528657 40 H 13.938379 4.494639 6.149186 4.652195 6.463423 41 H 13.012010 5.787593 6.604600 6.125181 5.557255 42 H 11.782249 4.908980 3.592258 2.550533 6.832415 43 H 6.639455 5.148673 4.663675 5.376067 5.918431 44 H 10.974846 6.969640 4.762683 5.188528 7.113233 45 H 4.582564 6.843824 5.922682 7.083059 6.687682 46 H 4.600573 5.566139 4.424593 5.963788 3.823631 47 H 2.673619 8.956556 7.701450 9.117116 8.181585 48 H 2.675608 8.044557 6.641058 8.301247 6.083884 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685588 2.431612 0.000000 40 H 4.968732 6.161682 6.061818 4.950633 0.000000 41 H 4.505099 6.273830 4.788150 2.502343 4.298725 42 H 6.416375 7.182846 4.510510 5.360218 4.660039 43 H 6.816813 5.595022 6.660491 8.341603 9.345373 44 H 7.260881 8.336727 3.672707 4.689558 7.132952 45 H 7.995308 6.722524 7.465055 9.317518 11.187416 46 H 5.528167 4.943579 4.332884 5.999815 9.475961 47 H 9.728090 8.523268 8.816506 10.754354 13.287976 48 H 7.844754 7.220332 6.403165 8.068167 11.905901 41 42 43 44 45 41 H 0.000000 42 H 6.240033 0.000000 43 H 10.480479 7.601263 0.000000 44 H 5.831076 4.164493 9.289953 0.000000 45 H 11.663231 9.220813 2.266859 10.095160 0.000000 46 H 8.473814 7.927431 4.788898 7.359178 4.295808 47 H 13.209487 11.097332 4.713982 11.244213 2.455379 48 H 10.516998 10.072014 6.344098 8.886396 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5701722788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3044 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2827. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2428 665. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000191 -0.000001076 -0.000000887 2 9 0.000000182 -0.000001100 -0.000000321 3 9 0.000000021 0.000000432 -0.000000016 4 8 -0.000000201 0.000000714 0.000000227 5 7 0.000000068 -0.000000652 0.000000948 6 7 0.000000075 0.000000028 -0.000000570 7 7 -0.000000105 0.000000356 0.000001901 8 7 0.000000029 -0.000000115 0.000002305 9 7 -0.000000100 0.000001311 -0.000000065 10 6 0.000000136 0.000000056 0.000000029 11 6 0.000000115 -0.000000126 -0.000000676 12 6 -0.000000001 -0.000000581 0.000000580 13 6 0.000000046 0.000000099 0.000000123 14 6 0.000000091 0.000000430 -0.000001259 15 6 0.000000119 -0.000000712 -0.000000819 16 6 0.000000038 -0.000000495 0.000000000 17 6 -0.000000195 0.000000774 0.000000012 18 6 0.000000133 -0.000000313 -0.000000594 19 6 0.000000044 -0.000000348 -0.000000190 20 6 -0.000000148 0.000000873 0.000000160 21 6 -0.000000057 -0.000000961 0.000001770 22 6 0.000000308 -0.000001376 -0.000000944 23 6 -0.000000108 0.000000318 -0.000000116 24 6 0.000000037 -0.000000074 -0.000000528 25 6 -0.000000385 -0.000000325 0.000002044 26 6 0.000000026 -0.000000483 -0.000000669 27 6 -0.000000059 0.000000617 -0.000000193 28 6 0.000000082 -0.000000092 -0.000000490 29 6 -0.000000133 0.000000977 -0.000000187 30 6 -0.000000036 0.000000641 -0.000000304 31 6 -0.000000172 0.000000967 -0.000000109 32 1 0.000000106 -0.000000631 -0.000000894 33 1 0.000000014 -0.000000645 0.000000635 34 1 0.000000109 -0.000001176 0.000000421 35 1 -0.000000028 0.000000891 -0.000001065 36 1 0.000000002 0.000000625 -0.000001279 37 1 0.000000120 0.000000299 -0.000001781 38 1 -0.000000099 0.000000580 0.000000768 39 1 -0.000000166 0.000001217 0.000000282 40 1 0.000000128 -0.000000800 -0.000000296 41 1 -0.000000197 0.000001407 0.000000272 42 1 -0.000000029 -0.000001464 0.000001635 43 1 0.000000286 -0.000001589 -0.000000911 44 1 -0.000000288 0.000000459 0.000002675 45 1 0.000000195 -0.000001010 -0.000000838 46 1 -0.000000105 0.000000900 -0.000000205 47 1 0.000000103 -0.000000369 -0.000000612 48 1 -0.000000193 0.000001544 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000052 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -3.64D-11 DEPred=-1.22D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.26364894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79057 0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 0.00000 0.00000 0.00001 0.00001 -0.71126 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 -0.00000 0.00000 0.00001 0.00001 3.11001 D9 0.00036 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 -0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 D14 -2.08764 0.00000 0.00000 0.00002 0.00002 -2.08762 D15 -0.02648 0.00000 0.00000 0.00002 0.00002 -0.02647 D16 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00550 D17 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 -0.00001 -0.00001 -3.11082 D19 0.03748 -0.00000 0.00000 -0.00001 -0.00001 0.03747 D20 -0.00657 0.00000 0.00000 0.00001 0.00001 -0.00657 D21 -3.12136 0.00000 0.00000 -0.00000 -0.00000 -3.12136 D22 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13376 D24 0.00493 0.00000 0.00000 0.00001 0.00001 0.00493 D25 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00001 -0.00001 -0.00812 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 0.00001 0.00001 -0.90782 D31 1.25809 0.00000 0.00000 0.00001 0.00001 1.25810 D32 -2.97604 0.00000 0.00000 0.00001 0.00001 -2.97603 D33 -2.97807 0.00000 0.00000 0.00001 0.00001 -2.97807 D34 -0.81215 0.00000 0.00000 0.00000 0.00000 -0.81214 D35 1.23691 0.00000 0.00000 0.00000 0.00000 1.23691 D36 1.18837 0.00000 0.00000 0.00001 0.00001 1.18838 D37 -2.92889 0.00000 0.00000 0.00001 0.00001 -2.92888 D38 -0.87983 0.00000 0.00000 0.00001 0.00001 -0.87983 D39 1.16345 -0.00000 0.00000 -0.00001 -0.00001 1.16345 D40 -0.92102 0.00000 0.00000 -0.00001 -0.00001 -0.92103 D41 -3.02089 0.00000 0.00000 -0.00001 -0.00001 -3.02089 D42 -3.06912 -0.00000 0.00000 -0.00000 -0.00000 -3.06913 D43 1.12959 -0.00000 0.00000 -0.00001 -0.00001 1.12959 D44 -0.97027 -0.00000 0.00000 -0.00000 -0.00000 -0.97028 D45 -0.96422 -0.00000 0.00000 -0.00001 -0.00001 -0.96422 D46 -3.04869 -0.00000 0.00000 -0.00001 -0.00001 -3.04869 D47 1.13463 -0.00000 0.00000 -0.00001 -0.00001 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 0.00000 0.00000 -1.06945 D58 3.11187 0.00000 0.00000 0.00000 0.00000 3.11187 D59 1.02160 0.00000 0.00000 0.00000 0.00000 1.02160 D60 -3.11832 0.00000 0.00000 0.00000 0.00000 -3.11831 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D63 1.93800 0.00000 0.00000 0.00001 0.00001 1.93801 D64 -1.23223 0.00000 0.00000 0.00002 0.00002 -1.23221 D65 -2.16753 0.00000 0.00000 0.00001 0.00001 -2.16752 D66 0.94543 0.00000 0.00000 0.00002 0.00002 0.94545 D67 -0.10039 0.00000 0.00000 0.00001 0.00001 -0.10038 D68 3.01257 0.00000 0.00000 0.00002 0.00002 3.01259 D69 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 -0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D75 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D80 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D86 -3.13464 -0.00000 0.00000 0.00001 0.00001 -3.13464 D87 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D88 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04043 0.00000 0.00000 0.00005 0.00005 -3.04037 D90 0.10191 0.00000 0.00000 0.00005 0.00005 0.10196 D91 0.10655 0.00000 0.00000 0.00006 0.00006 0.10661 D92 -3.03430 0.00000 0.00000 0.00006 0.00006 -3.03424 D93 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D102 0.01369 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00482 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00397 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.420568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730750 2.573137 2 9 0 -3.567916 -1.090230 1.752934 3 9 0 -7.014352 -1.105424 -1.411748 4 8 0 -0.869919 0.259104 -1.274033 5 7 0 -2.106297 2.040716 0.703470 6 7 0 1.543498 -1.027873 0.242235 7 7 0 -1.797446 2.734067 -0.414102 8 7 0 -3.462407 3.760867 0.708583 9 7 0 8.630846 0.988229 -1.660689 10 6 0 -1.555183 -0.221024 -0.146508 11 6 0 -0.890261 -1.574986 0.260692 12 6 0 -1.417046 0.802580 1.005368 13 6 0 -3.035685 -0.462146 -0.472676 14 6 0 -0.804282 -2.529817 -0.933110 15 6 0 0.472513 -1.397064 0.874958 16 6 0 -3.968321 -0.881654 0.476793 17 6 0 -3.517377 -0.273639 -1.770356 18 6 0 2.644708 -0.978641 1.067318 19 6 0 -5.305814 -1.104431 0.193783 20 6 0 -4.851180 -0.484636 -2.105993 21 6 0 -3.101071 2.664953 1.355257 22 6 0 2.396619 -1.327562 2.372470 23 6 0 -5.725538 -0.896829 -1.112139 24 6 0 3.938122 -0.566812 0.502326 25 6 0 -2.640820 3.753588 -0.366404 26 6 0 5.121913 -0.609017 1.254144 27 6 0 3.997740 -0.117057 -0.824954 28 6 0 6.328518 -0.209961 0.703444 29 6 0 5.199905 0.283685 -1.386335 30 6 0 6.375426 0.240856 -0.624064 31 6 0 7.618755 0.652853 -1.196231 32 1 0 -1.537154 -2.017067 1.025092 33 1 0 -0.355833 1.022702 1.147667 34 1 0 -1.831615 0.413288 1.935261 35 1 0 -0.144044 -2.117031 -1.697062 36 1 0 -1.793264 -2.690982 -1.369757 37 1 0 -0.407327 -3.496464 -0.612078 38 1 0 -1.048421 1.217779 -1.335582 39 1 0 -2.809550 0.040306 -2.529203 40 1 0 -5.992642 -1.428032 0.966605 41 1 0 -5.212723 -0.335084 -3.117048 42 1 0 -3.517926 2.295173 2.281804 43 1 0 3.079458 -1.364566 3.209119 44 1 0 -2.653833 4.514879 -1.134225 45 1 0 5.107765 -0.963870 2.279547 46 1 0 3.082821 -0.086437 -1.406057 47 1 0 7.238776 -0.247478 1.292395 48 1 0 5.236058 0.631758 -2.413270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622016 4.273455 6.295631 0.000000 5 N 5.083343 3.611167 6.201721 2.934840 0.000000 6 N 2.562674 5.330352 8.716563 3.127293 4.790613 7 N 5.942565 4.738761 6.553862 2.779429 1.350959 8 N 7.164024 4.963361 6.386933 4.786868 2.190430 9 N 9.355744 12.836768 15.786626 9.536543 11.044601 10 C 3.867715 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840324 12 C 3.680106 2.961052 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917430 14 C 3.915047 4.113990 6.389285 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300930 16 C 5.226465 1.353649 3.590956 3.737221 3.472572 17 C 6.256462 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251337 9.972928 4.400743 5.641006 19 C 6.530435 2.334832 2.344533 4.867327 4.515378 20 C 7.399079 4.111548 2.355137 4.134700 4.669568 21 C 5.965349 3.804930 6.098018 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146334 5.865757 23 C 7.491585 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627489 11.131508 5.191805 6.585944 25 C 7.083206 5.367837 6.620463 4.021355 2.089085 26 C 4.708441 8.717424 12.435527 6.561049 7.718248 27 C 4.974109 8.051815 11.071918 4.902782 6.652167 28 C 6.082935 9.990781 13.539131 7.479834 8.729928 29 C 6.292520 9.413678 12.293020 6.070912 7.799680 30 C 6.769715 10.309799 13.480321 7.274463 8.771628 31 C 8.195134 11.699467 14.739939 8.498157 10.005581 32 H 2.771163 2.347929 6.063743 3.303351 4.110105 33 H 3.289647 3.892082 7.444152 2.590751 2.073110 34 H 3.410937 2.304029 6.353716 3.353833 2.059437 35 H 4.378512 4.967866 6.950244 2.520291 5.186506 36 H 4.785720 3.932301 5.456695 3.092691 5.175444 37 H 3.819360 4.623047 7.071727 3.841415 5.939488 38 H 5.213687 4.605832 6.402765 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320667 3.866055 40 H 6.931582 2.571326 2.608550 5.840306 5.215853 41 H 8.354729 5.195418 2.597564 4.754968 5.467236 42 H 5.869568 3.426829 6.118119 4.878677 2.132741 43 H 2.448619 6.810530 11.104259 6.191327 6.690760 44 H 8.018329 6.370909 7.118915 4.616656 3.130240 45 H 4.440945 8.692568 12.672467 7.060900 7.972092 46 H 4.900066 7.430958 10.148462 3.970010 5.991813 47 H 6.784565 10.849282 14.532726 8.520218 9.639141 48 H 7.115454 9.891029 12.413436 6.222514 8.099963 6 7 8 9 10 6 N 0.000000 7 N 5.073941 0.000000 8 N 6.943241 2.255401 0.000000 9 N 7.610275 10.646652 12.631221 0.000000 10 C 3.225516 2.977055 4.497126 10.368714 0.000000 11 C 2.494566 4.454915 5.940359 10.045559 1.562417 12 C 3.563390 2.426982 3.608746 10.397233 1.547147 13 C 4.669053 3.428184 4.405827 11.816213 1.535060 14 C 3.024788 5.381841 7.023780 10.095922 2.552082 15 C 1.297555 4.886781 6.489648 8.870035 2.556954 16 C 5.518745 4.310432 4.675754 12.915274 2.578405 17 C 5.498350 3.720737 4.735546 12.214076 2.547520 18 C 1.376899 5.975913 7.738765 6.866181 4.436941 19 C 6.849911 5.235670 5.228221 14.214386 3.868260 20 C 6.833826 4.748456 5.279662 13.569548 3.843523 21 C 6.037202 2.198828 1.322792 12.228868 3.601934 22 C 2.314201 6.469311 7.936549 7.777843 4.815227 23 C 7.395295 5.394495 5.489165 14.490001 4.333708 24 C 2.452437 6.680747 8.575499 5.396151 5.542288 25 C 6.382894 1.324001 1.353016 11.677879 4.126076 26 C 3.742253 7.863637 9.648009 4.833224 6.833446 27 C 2.826975 6.471621 8.546568 4.835884 5.595181 28 C 4.876280 8.714785 10.565496 3.510769 7.929393 29 C 4.212094 7.477467 9.566353 3.513262 6.886444 30 C 5.070274 8.547281 10.533251 2.592311 7.958389 31 C 6.465507 9.675124 11.665343 1.162981 9.275059 32 H 3.328932 4.971146 6.098467 10.937708 2.144467 33 H 2.938048 2.728761 4.164270 9.415331 2.158745 34 H 4.041618 3.302527 3.920524 11.078110 2.193747 35 H 2.791941 5.283263 7.165776 9.308203 2.826725 36 H 4.061826 5.508580 6.980823 11.058178 2.766535 37 H 3.260293 6.386794 7.984142 10.143995 3.501833 38 H 3.774984 1.925952 4.058723 9.687446 1.934130 39 H 5.269810 3.571324 4.975144 11.512408 2.705359 40 H 7.581440 6.068697 5.778697 15.052820 4.731482 41 H 7.577023 5.328202 5.871617 13.982724 4.713250 42 H 6.389091 3.228093 2.150899 12.839159 4.010025 43 H 3.357817 7.328759 8.678637 7.750392 5.835051 44 H 7.087618 2.103157 2.149015 11.834627 4.960987 45 H 4.105939 8.283261 9.911555 5.634558 7.129687 46 H 2.443908 5.723305 7.881209 5.656883 4.807875 47 H 5.843633 9.667215 11.442158 3.490778 8.910940 48 H 4.841599 7.608321 9.757079 3.495431 7.210160 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836068 4.488340 17 C 3.566567 3.643389 1.396974 3.626597 4.917214 18 C 3.674545 4.435587 5.908063 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854421 5.825692 20 C 4.741195 4.809446 2.442182 4.683567 6.169303 21 C 4.905388 2.535113 3.622756 6.123520 5.431498 22 C 3.914640 4.577172 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188205 6.527988 24 C 4.938430 5.550325 7.042412 5.329564 3.583102 25 C 5.643705 3.476756 4.235520 6.570784 6.145164 26 C 6.169788 6.694212 8.339657 6.602525 4.730933 27 C 5.215050 5.789276 7.050691 5.375176 4.117687 28 C 7.360033 7.817298 9.441141 7.677035 5.977577 29 C 6.577042 7.055035 8.319613 6.646161 5.503326 30 C 7.541239 7.980802 9.438545 7.701970 6.306682 31 C 8.915675 9.301352 10.737031 9.008117 7.717562 32 H 1.094629 2.822272 2.628056 2.152805 2.108484 33 H 2.796483 1.093103 3.465817 4.141392 2.572119 34 H 2.764699 1.090007 2.830959 4.236134 3.116188 35 H 2.164129 4.177055 3.549556 1.090838 2.741128 36 H 2.172378 4.241195 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746616 39 H 3.751846 3.874703 2.129061 3.629620 4.942295 40 H 5.153076 5.090502 3.427544 5.633998 6.465878 41 H 5.624070 5.718021 3.427586 5.387095 7.027505 42 H 5.095846 2.875903 3.927152 6.401567 5.615642 43 H 4.949361 5.456334 7.194786 5.796491 3.499361 44 H 6.491720 4.459671 5.035299 7.286221 6.982974 45 H 6.358110 6.878738 8.610589 6.908376 4.862725 46 H 4.558423 5.182096 6.200683 4.615556 3.706006 47 H 8.301081 8.724005 10.427181 8.651747 6.875909 48 H 7.039288 7.481982 8.566461 6.976541 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755295 4.310230 6.809748 4.518647 4.996303 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912751 7.799712 1.470285 9.264695 9.168528 25 C 4.894763 4.354077 7.237843 5.569232 5.086689 26 C 9.127484 9.159553 2.511587 10.493202 10.524665 27 C 8.107854 7.575968 2.480669 9.411102 8.948718 28 C 10.321213 10.152112 3.780704 11.679790 11.530569 29 C 9.427917 8.743517 3.760706 10.714185 10.106063 30 C 10.462553 9.972274 4.273898 11.786858 11.347208 31 C 11.807373 11.189345 5.703207 13.117342 12.554713 32 H 2.738680 3.843872 4.309070 3.965699 4.809865 33 H 4.138443 4.493408 3.607642 5.471462 5.750348 34 H 2.893011 4.128590 4.767417 4.172082 5.124038 35 H 4.569125 3.844847 4.088382 5.589680 4.998906 36 H 3.378504 2.996097 5.344814 4.159304 3.841986 37 H 4.550116 4.626081 4.298223 5.510572 5.572317 38 H 4.027175 2.917036 4.923149 5.084979 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649619 1.083376 3.410834 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681460 4.797790 7.083142 4.371920 5.362617 43 H 7.574299 8.336878 2.219292 8.914746 9.587477 44 H 5.783236 4.907165 7.943557 6.353995 5.546875 45 H 9.253758 9.553597 2.745245 10.621337 10.892346 46 H 7.341397 6.612895 2.665625 8.600291 7.974763 47 H 11.254618 11.183736 4.657330 12.621729 12.560745 48 H 9.765423 8.823588 4.628496 10.997370 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065784 8.848586 0.000000 24 C 7.792434 2.540159 9.803150 0.000000 25 C 2.088318 7.661286 5.630097 7.918525 0.000000 26 C 8.851360 3.032192 11.106275 1.402987 9.050886 27 C 7.930070 3.775239 9.758723 1.402678 7.698224 28 C 9.879632 4.415258 12.209357 2.425239 9.864244 29 C 9.060516 4.958138 10.992457 2.425382 8.634666 30 C 9.979877 5.222074 12.164123 2.803842 9.679792 31 C 11.201487 6.627848 13.434238 4.233171 10.749980 32 H 4.947338 4.214904 4.833762 5.688161 6.037781 33 H 3.205684 3.820978 6.133927 4.623967 3.869278 34 H 2.649135 4.593438 5.115241 6.025261 4.136433 35 H 6.397502 4.862028 5.743179 4.889229 6.516802 36 H 6.149967 5.780855 4.329912 6.392619 6.577047 37 H 7.006406 4.633980 5.940668 5.357955 7.590264 38 H 3.680801 5.665396 5.137793 5.606094 3.147279 39 H 4.697104 7.280223 3.374801 7.422253 4.300539 40 H 5.026406 8.506835 2.162106 9.978844 6.313541 41 H 5.784532 9.435142 2.144341 9.843350 5.558594 42 H 1.081201 6.936445 5.155704 8.182307 3.147903 43 H 7.607415 1.080565 9.819370 2.949652 8.467671 44 H 3.133651 8.481632 6.222736 8.482674 1.081334 45 H 9.022620 2.737010 11.352026 2.164310 9.449659 46 H 7.309960 4.035905 8.850442 2.145745 6.970419 47 H 10.742376 5.077365 13.201398 3.408886 10.787334 48 H 9.372481 5.899547 11.143882 3.409092 8.716691 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137407 8.076997 7.516408 8.392071 33 H 5.716603 4.913643 6.811559 6.150897 7.004296 34 H 7.061203 6.471587 8.276085 7.777665 8.598570 35 H 6.222059 4.681329 7.161941 5.866666 7.015300 36 H 7.683691 6.360631 8.741680 7.599561 8.710868 37 H 6.510962 5.556107 7.609422 6.806618 7.744252 38 H 6.936634 5.244642 7.785583 6.317965 7.521578 39 H 8.811551 7.019147 9.696232 8.094241 9.382620 40 H 11.148399 10.234064 12.384018 11.564575 12.581117 41 H 11.224397 9.493886 12.157799 10.573602 11.867261 42 H 9.172635 8.482690 10.281992 9.669638 10.513929 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613576 8.111344 10.314250 8.924559 10.002752 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320139 3.263546 0.000000 34 H 9.958571 2.611846 1.780343 0.000000 35 H 8.257369 3.059554 4.242081 4.737529 0.000000 36 H 9.989867 2.501011 4.711165 4.534436 1.776647 37 H 9.054063 2.479002 4.849970 4.878903 1.774639 38 H 8.686686 4.034336 2.585393 3.458180 3.474122 39 H 10.530982 4.299394 4.528267 4.585511 3.528666 40 H 13.938367 4.494636 6.149186 4.652192 6.463431 41 H 13.012010 5.787590 6.604601 6.125176 5.557266 42 H 11.782173 4.908991 3.592253 2.550534 6.832422 43 H 6.639451 5.148674 4.663675 5.376069 5.918427 44 H 10.974751 6.969644 4.762681 5.188529 7.113231 45 H 4.582564 6.843817 5.922713 7.083086 6.687652 46 H 4.600573 5.566147 4.424482 5.963708 3.823696 47 H 2.673619 8.956553 7.701454 9.117121 8.181571 48 H 2.675608 8.044564 6.640961 8.301172 6.083937 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136413 4.685593 2.431615 0.000000 40 H 4.968743 6.161687 6.061823 4.950633 0.000000 41 H 4.505107 6.273837 4.788154 2.502344 4.298725 42 H 6.416393 7.182857 4.510511 5.360225 4.660066 43 H 6.816811 5.595016 6.660496 8.341608 9.345367 44 H 7.260887 8.336728 3.672704 4.689565 7.132974 45 H 7.995282 6.722482 7.465078 9.317528 11.187417 46 H 5.528217 4.943665 4.332795 5.999796 9.475939 47 H 9.728078 8.523252 8.816512 10.754361 13.287974 48 H 7.844800 7.220409 6.403086 8.068151 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240048 0.000000 43 H 10.480482 7.601255 0.000000 44 H 5.831093 4.164493 9.289948 0.000000 45 H 11.663237 9.220842 2.266868 10.095194 0.000000 46 H 8.473806 7.927310 4.788891 7.359022 4.295808 47 H 13.209493 11.097326 4.713984 11.244209 2.455381 48 H 10.516992 10.071887 6.344092 8.886223 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708642502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3403 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2501 1008. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000368 -0.000001801 -0.000001006 2 9 0.000000168 -0.000001124 -0.000000218 3 9 -0.000000111 0.000000406 -0.000000072 4 8 0.000000008 0.000000536 0.000000276 5 7 -0.000000065 -0.000000193 0.000001543 6 7 0.000000070 -0.000000239 -0.000000655 7 7 -0.000000391 -0.000000172 0.000001304 8 7 -0.000000478 -0.000001034 0.000002222 9 7 -0.000000224 0.000001250 -0.000000006 10 6 -0.000000150 -0.000000056 0.000000055 11 6 0.000000077 -0.000000277 -0.000000809 12 6 0.000000058 -0.000000623 0.000000591 13 6 -0.000000042 0.000000113 -0.000000115 14 6 -0.000000002 0.000000490 -0.000001218 15 6 0.000000090 -0.000000031 -0.000000585 16 6 0.000000087 -0.000000409 -0.000000272 17 6 -0.000000046 0.000000777 0.000000271 18 6 0.000000158 -0.000000671 -0.000000734 19 6 0.000000051 -0.000000372 -0.000000171 20 6 -0.000000122 0.000000901 0.000000115 21 6 0.000000002 -0.000000814 0.000001692 22 6 0.000000120 -0.000000793 -0.000000698 23 6 0.000000033 0.000000315 0.000000095 24 6 0.000000056 -0.000000130 -0.000000549 25 6 0.000000273 0.000000463 0.000002533 26 6 0.000000189 -0.000000389 -0.000000590 27 6 -0.000000059 0.000000609 -0.000000403 28 6 0.000000028 -0.000000089 -0.000000531 29 6 -0.000000118 0.000000975 -0.000000134 30 6 -0.000000053 0.000000614 -0.000000253 31 6 -0.000000081 0.000001002 -0.000000166 32 1 0.000000227 -0.000000632 -0.000000946 33 1 0.000000029 -0.000000634 0.000000597 34 1 0.000000113 -0.000001069 0.000000389 35 1 -0.000000023 0.000000889 -0.000001070 36 1 0.000000048 0.000000658 -0.000001235 37 1 0.000000112 0.000000298 -0.000001794 38 1 -0.000000224 0.000000744 0.000000792 39 1 -0.000000201 0.000001195 0.000000257 40 1 0.000000144 -0.000000807 -0.000000274 41 1 -0.000000214 0.000001417 0.000000203 42 1 0.000000122 -0.000001304 0.000001443 43 1 0.000000278 -0.000001553 -0.000000882 44 1 -0.000000324 0.000000500 0.000002615 45 1 0.000000221 -0.000000965 -0.000000822 46 1 -0.000000080 0.000000880 -0.000000220 47 1 0.000000105 -0.000000363 -0.000000565 48 1 -0.000000224 0.000001511 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000000731 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 0.000000063 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= -6.82D-12 DEPred=-2.42D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.08515624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71126 0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D10 -0.99090 0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 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0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.702632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730733 2.573136 2 9 0 -3.567919 -1.090241 1.752925 3 9 0 -7.014339 -1.105434 -1.411774 4 8 0 -0.869915 0.259137 -1.274015 5 7 0 -2.106324 2.040718 0.703497 6 7 0 1.543507 -1.027867 0.242233 7 7 0 -1.797478 2.734083 -0.414068 8 7 0 -3.462471 3.760841 0.708609 9 7 0 8.630871 0.988159 -1.660713 10 6 0 -1.555183 -0.221007 -0.146499 11 6 0 -0.890254 -1.574969 0.260690 12 6 0 -1.417059 0.802588 1.005387 13 6 0 -3.035681 -0.462137 -0.472678 14 6 0 -0.804271 -2.529789 -0.933120 15 6 0 0.472519 -1.397047 0.874958 16 6 0 -3.968319 -0.881657 0.476784 17 6 0 -3.517368 -0.273622 -1.770358 18 6 0 2.644717 -0.978631 1.067317 19 6 0 -5.305809 -1.104442 0.193766 20 6 0 -4.851168 -0.484626 -2.106004 21 6 0 -3.101118 2.664929 1.355278 22 6 0 2.396623 -1.327538 2.372471 23 6 0 -5.725529 -0.896833 -1.112157 24 6 0 3.938133 -0.566815 0.502321 25 6 0 -2.640870 3.753590 -0.366366 26 6 0 5.121916 -0.608971 1.254156 27 6 0 3.997764 -0.117123 -0.824980 28 6 0 6.328523 -0.209932 0.703452 29 6 0 5.199931 0.283602 -1.386365 30 6 0 6.375444 0.240820 -0.624078 31 6 0 7.618777 0.652798 -1.196251 32 1 0 -1.537145 -2.017060 1.025086 33 1 0 -0.355849 1.022721 1.147688 34 1 0 -1.831626 0.413286 1.935276 35 1 0 -0.144037 -2.116994 -1.697069 36 1 0 -1.793253 -2.690956 -1.369766 37 1 0 -0.407312 -3.496438 -0.612096 38 1 0 -1.048430 1.217810 -1.335558 39 1 0 -2.809539 0.040332 -2.529200 40 1 0 -5.992638 -1.428053 0.966583 41 1 0 -5.212708 -0.335069 -3.117060 42 1 0 -3.517974 2.295134 2.281819 43 1 0 3.079461 -1.364541 3.209122 44 1 0 -2.653890 4.514887 -1.134181 45 1 0 5.107759 -0.963770 2.279578 46 1 0 3.082852 -0.086539 -1.406095 47 1 0 7.238775 -0.247411 1.292416 48 1 0 5.236094 0.631625 -2.413317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622008 4.273454 6.295632 0.000000 5 N 5.083341 3.611159 6.201714 2.934841 0.000000 6 N 2.562673 5.330362 8.716564 3.127298 4.790641 7 N 5.942563 4.738752 6.553850 2.779431 1.350959 8 N 7.164024 4.963336 6.386895 4.786864 2.190429 9 N 9.355745 12.836788 15.786630 9.536558 11.044669 10 C 3.867712 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680103 2.961049 6.388487 2.406320 1.448858 13 C 5.016753 2.372994 4.138291 2.419280 2.917426 14 C 3.915052 4.113987 6.389275 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027071 4.300937 16 C 5.226469 1.353649 3.590956 3.737220 3.472565 17 C 6.256461 3.617036 3.612382 2.745760 3.669765 18 C 2.539318 6.251348 9.972930 4.400743 5.641030 19 C 6.530439 2.334832 2.344533 4.867328 4.515370 20 C 7.399080 4.111548 2.355137 4.134702 4.669563 21 C 5.965349 3.804909 6.097993 4.204674 1.343158 22 C 1.713465 6.001326 10.145741 5.146326 5.865762 23 C 7.491588 3.591850 1.339521 4.993941 5.002444 24 C 3.981114 7.627503 11.131510 5.191811 6.585982 25 C 7.083205 5.367822 6.620440 4.021356 2.089085 26 C 4.708441 8.717432 12.435528 6.561044 7.718259 27 C 4.974111 8.051839 11.071924 4.902806 6.652248 28 C 6.082935 9.990791 13.539132 7.479834 8.729953 29 C 6.292521 9.413702 12.293025 6.070936 7.799766 30 C 6.769717 10.309817 13.480325 7.274475 8.771686 31 C 8.195135 11.699487 14.739943 8.498171 10.005646 32 H 2.771164 2.347932 6.063746 3.303352 4.110103 33 H 3.289646 3.892083 7.444150 2.590747 2.073110 34 H 3.410933 2.304031 6.353721 3.353833 2.059436 35 H 4.378516 4.967862 6.950231 2.520292 5.186508 36 H 4.785723 3.932293 5.456682 3.092696 5.175439 37 H 3.819368 4.623045 7.071718 3.841416 5.939488 38 H 5.213681 4.605828 6.402761 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320669 3.866056 40 H 6.931588 2.571326 2.608550 5.840306 5.215844 41 H 8.354729 5.195418 2.597564 4.754970 5.467233 42 H 5.869568 3.426805 6.118093 4.878673 2.132741 43 H 2.448618 6.810537 11.104262 6.191318 6.690764 44 H 8.018328 6.370894 7.118889 4.616658 3.130240 45 H 4.440945 8.692568 12.672467 7.060886 7.972075 46 H 4.900068 7.430988 10.148470 3.970051 5.991923 47 H 6.784564 10.849288 14.532725 8.520212 9.639151 48 H 7.115455 9.891058 12.413443 6.222548 8.100072 6 7 8 9 10 6 N 0.000000 7 N 5.073970 0.000000 8 N 6.943273 2.255402 0.000000 9 N 7.610275 10.646729 12.631325 0.000000 10 C 3.225526 2.977055 4.497118 10.368733 0.000000 11 C 2.494565 4.454917 5.940353 10.045558 1.562417 12 C 3.563414 2.426982 3.608746 10.397279 1.547147 13 C 4.669059 3.428177 4.405806 11.816227 1.535060 14 C 3.024779 5.381842 7.023769 10.095903 2.552081 15 C 1.297555 4.886789 6.489655 8.870035 2.556955 16 C 5.518752 4.310423 4.675726 12.915289 2.578404 17 C 5.498351 3.720731 4.735524 12.214083 2.547520 18 C 1.376899 5.975938 7.738799 6.866181 4.436947 19 C 6.849916 5.235659 5.228186 14.214398 3.868259 20 C 6.833827 4.748448 5.279632 13.569552 3.843523 21 C 6.037231 2.198828 1.322792 12.228954 3.601927 22 C 2.314201 6.469316 7.936562 7.777845 4.815225 23 C 7.395297 5.394484 5.489129 14.490007 4.333707 24 C 2.452437 6.680788 8.575552 5.396151 5.542299 25 C 6.382925 1.324002 1.353016 11.677974 4.126073 26 C 3.742255 7.863650 9.648034 4.833223 6.833447 27 C 2.826972 6.471711 8.546672 4.835884 5.595208 28 C 4.876281 8.714813 10.565540 3.510769 7.929399 29 C 4.212092 7.477563 9.566468 3.513262 6.886470 30 C 5.070274 8.547345 10.533336 2.592311 7.958405 31 C 6.465506 9.675196 11.665439 1.162981 9.275077 32 H 3.328930 4.971146 6.098456 10.937705 2.144468 33 H 2.938080 2.728760 4.164275 9.415383 2.158745 34 H 4.041638 3.302527 3.920522 11.078152 2.193749 35 H 2.791934 5.283267 7.165768 9.308184 2.826724 36 H 4.061820 5.508577 6.980803 11.058160 2.766533 37 H 3.260278 6.386796 7.984131 10.143961 3.501833 38 H 3.775000 1.925955 4.058721 9.687483 1.934129 39 H 5.269810 3.571323 4.975130 11.512412 2.705360 40 H 7.581445 6.068685 5.778660 15.052833 4.731481 41 H 7.577021 5.328194 5.871588 13.982723 4.713250 42 H 6.389119 3.228093 2.150898 12.839244 4.010018 43 H 3.357817 7.328762 8.678651 7.750396 5.835048 44 H 7.087650 2.103157 2.149015 11.834732 4.960985 45 H 4.105944 8.283244 9.911545 5.634557 7.129680 46 H 2.443904 5.723429 7.881342 5.656882 4.807914 47 H 5.843635 9.667225 11.442184 3.490778 8.910941 48 H 4.841596 7.608447 9.757225 3.495431 7.210194 11 12 13 14 15 11 C 0.000000 12 C 2.546542 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076749 0.000000 15 C 1.505368 2.902742 3.872680 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836062 4.488343 17 C 3.566566 3.643390 1.396974 3.626590 4.917213 18 C 3.674546 4.435606 5.908068 4.278242 2.220476 19 C 4.441058 4.406571 2.451568 4.854413 5.825695 20 C 4.741194 4.809446 2.442182 4.683558 6.169302 21 C 4.905383 2.535113 3.622740 6.123510 5.431505 22 C 3.914640 4.577175 6.193038 4.755846 2.439171 23 C 5.071928 5.092635 2.798781 5.188196 6.527989 24 C 4.938430 5.550353 7.042419 5.329556 3.583102 25 C 5.643704 3.476756 4.235508 6.570781 6.145172 26 C 6.169791 6.694220 8.339658 6.602531 4.730935 27 C 5.215047 5.789336 7.050709 5.375146 4.117686 28 C 7.360035 7.817314 9.441144 7.677035 5.977578 29 C 6.577039 7.055096 8.319631 6.646131 5.503325 30 C 7.541239 7.980842 9.438556 7.701954 6.306682 31 C 8.915674 9.301396 10.737044 9.008099 7.717562 32 H 1.094629 2.822272 2.628059 2.152805 2.108484 33 H 2.796488 1.093103 3.465816 4.141397 2.572130 34 H 2.764702 1.090007 2.830963 4.236135 3.116194 35 H 2.164129 4.177058 3.549549 1.090838 2.741129 36 H 2.172377 4.241193 2.704816 1.093032 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629614 4.942293 40 H 5.153076 5.090500 3.427544 5.633990 6.465881 41 H 5.624069 5.718022 3.427586 5.387086 7.027503 42 H 5.095839 2.875903 3.927136 6.401555 5.615648 43 H 4.949361 5.456335 7.194786 5.796495 3.499361 44 H 6.491720 4.459671 5.035287 7.286219 6.982982 45 H 6.358116 6.878723 8.610584 6.908397 4.862729 46 H 4.558418 5.182180 6.200708 4.615507 3.706004 47 H 8.301083 8.724009 10.427181 8.651754 6.875910 48 H 7.039284 7.482059 8.566484 6.976499 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755272 4.310215 6.809778 4.518621 4.996283 22 C 6.656195 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649729 1.387336 1.386417 24 C 7.912760 7.799714 1.470285 9.264703 9.168529 25 C 4.894747 4.354065 7.237872 5.569212 5.086672 26 C 9.127488 9.159551 2.511588 10.493206 10.524663 27 C 8.107872 7.575978 2.480669 9.411116 8.948724 28 C 10.321219 10.152112 3.780705 11.679795 11.530567 29 C 9.427936 8.743527 3.760706 10.714199 10.106070 30 C 10.462566 9.972279 4.273898 11.786869 11.347210 31 C 11.807388 11.189351 5.703207 13.117353 12.554716 32 H 2.738683 3.843874 4.309070 3.965702 4.809867 33 H 4.138443 4.493406 3.607668 5.471461 5.750347 34 H 2.893015 4.128595 4.767434 4.172086 5.124043 35 H 4.569117 3.844835 4.088379 5.589670 4.998893 36 H 3.378494 2.996089 5.344811 4.159291 3.841975 37 H 4.550111 4.626074 4.298215 5.510566 5.572308 38 H 4.027171 2.917033 4.923159 5.084974 4.237062 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681436 4.797776 7.083171 4.371892 5.362598 43 H 7.574303 8.336875 2.219293 8.914751 9.587475 44 H 5.783219 4.907152 7.943587 6.353973 5.546855 45 H 9.253756 9.553591 2.745246 10.621337 10.892342 46 H 7.341421 6.612911 2.665625 8.600309 7.974773 47 H 11.254621 11.183733 4.657330 12.621732 12.560742 48 H 9.765446 8.823603 4.628496 10.997387 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065759 8.848587 0.000000 24 C 7.792481 2.540160 9.803153 0.000000 25 C 2.088318 7.661294 5.630076 7.918573 0.000000 26 C 8.851380 3.032192 11.106275 1.402987 9.050904 27 C 7.930162 3.775241 9.758731 1.402679 7.698324 28 C 9.879668 4.415258 12.209359 2.425239 9.864280 29 C 9.060615 4.958141 10.992465 2.425382 8.634777 30 C 9.979949 5.222075 12.164128 2.803843 9.679870 31 C 11.201568 6.627850 13.434244 4.233172 10.750068 32 H 4.947329 4.214904 4.833764 5.688160 6.037777 33 H 3.205689 3.820984 6.133925 4.624003 3.869279 34 H 2.649134 4.593441 5.115246 6.025286 4.136432 35 H 6.397496 4.862032 5.743167 4.889221 6.516802 36 H 6.149950 5.780858 4.329899 6.392611 6.577038 37 H 7.006397 4.633985 5.940660 5.357939 7.590261 38 H 3.680800 5.665392 5.137789 5.606113 3.147281 39 H 4.697095 7.280219 3.374801 7.422253 4.300533 40 H 5.026378 8.506840 2.162106 9.978852 6.313520 41 H 5.784514 9.435140 2.144341 9.843349 5.558579 42 H 1.081200 6.936457 5.155679 8.182353 3.147902 43 H 7.607426 1.080565 9.819371 2.949653 8.467678 44 H 3.133651 8.481641 6.222713 8.482724 1.081334 45 H 9.022608 2.737008 11.352025 2.164310 9.449643 46 H 7.310078 4.035908 8.850454 2.145746 6.970553 47 H 10.742396 5.077364 13.201397 3.408886 10.787351 48 H 9.372606 5.899549 11.143894 3.409092 8.716836 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137403 8.076998 7.516404 8.392069 33 H 5.716613 4.913716 6.811579 6.150969 7.004344 34 H 7.061209 6.471640 8.276099 7.777719 8.598606 35 H 6.222067 4.681296 7.161942 5.866634 7.015285 36 H 7.683697 6.360604 8.741680 7.599533 8.710854 37 H 6.510969 5.556057 7.609419 6.806568 7.744225 38 H 6.936635 5.244693 7.785592 6.318017 7.521610 39 H 8.811547 7.019155 9.696229 8.094249 9.382622 40 H 11.148404 10.234078 12.384025 11.564590 12.581128 41 H 11.224393 9.493888 12.157795 10.573604 11.867260 42 H 9.172656 8.482777 10.282029 9.669732 10.513999 43 H 2.926499 4.321262 4.262383 5.322713 5.304160 44 H 9.613596 8.111450 10.314289 8.924678 10.002836 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320189 3.263549 0.000000 34 H 9.958611 2.611846 1.780344 0.000000 35 H 8.257351 3.059553 4.242089 4.737531 0.000000 36 H 9.989851 2.501009 4.711167 4.534434 1.776647 37 H 9.054032 2.479002 4.849977 4.878905 1.774639 38 H 8.686721 4.034336 2.585389 3.458181 3.474124 39 H 10.530985 4.299396 4.528265 4.585516 3.528655 40 H 13.938379 4.494638 6.149185 4.652195 6.463422 41 H 13.012009 5.787593 6.604599 6.125181 5.557253 42 H 11.782252 4.908979 3.592259 2.550533 6.832414 43 H 6.639454 5.148674 4.663678 5.376070 5.918432 44 H 10.974847 6.969640 4.762682 5.188528 7.113231 45 H 4.582564 6.843823 5.922697 7.083070 6.687676 46 H 4.600573 5.566141 4.424582 5.963780 3.823640 47 H 2.673619 8.956555 7.701461 9.117124 8.181581 48 H 2.675608 8.044558 6.641050 8.301241 6.083890 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136408 4.685587 2.431613 0.000000 40 H 4.968730 6.161681 6.061818 4.950633 0.000000 41 H 4.505097 6.273828 4.788151 2.502343 4.298725 42 H 6.416372 7.182846 4.510509 5.360216 4.660036 43 H 6.816813 5.595023 6.660491 8.341603 9.345373 44 H 7.260879 8.336727 3.672706 4.689557 7.132950 45 H 7.995302 6.722514 7.465063 9.317520 11.187418 46 H 5.528174 4.943590 4.332873 5.999811 9.475958 47 H 9.728086 8.523261 8.816512 10.754355 13.287978 48 H 7.844760 7.220341 6.403157 8.068164 11.905898 41 42 43 44 45 41 H 0.000000 42 H 6.240030 0.000000 43 H 10.480479 7.601268 0.000000 44 H 5.831074 4.164493 9.289956 0.000000 45 H 11.663232 9.220832 2.266861 10.095179 0.000000 46 H 8.473811 7.927419 4.788896 7.359162 4.295808 47 H 13.209488 11.097347 4.713983 11.244228 2.455379 48 H 10.516996 10.072005 6.344097 8.886381 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5701054607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3708. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3349 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3708. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3555 3012. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000060 -0.000000607 -0.000000795 2 9 0.000000153 -0.000001098 -0.000000360 3 9 0.000000008 0.000000425 -0.000000015 4 8 -0.000000194 0.000000725 0.000000220 5 7 0.000000017 -0.000000901 0.000001027 6 7 0.000000037 0.000000294 -0.000000530 7 7 0.000000133 0.000000568 0.000002186 8 7 0.000000402 0.000000134 0.000002458 9 7 -0.000000103 0.000001323 -0.000000066 10 6 0.000000148 0.000000043 0.000000057 11 6 0.000000091 -0.000000089 -0.000000625 12 6 0.000000011 -0.000000628 0.000000594 13 6 -0.000000000 0.000000086 0.000000113 14 6 0.000000110 0.000000385 -0.000001304 15 6 0.000000219 -0.000001156 -0.000000913 16 6 0.000000042 -0.000000482 0.000000032 17 6 -0.000000186 0.000000764 0.000000044 18 6 0.000000033 -0.000000165 -0.000000578 19 6 0.000000102 -0.000000351 -0.000000128 20 6 -0.000000142 0.000000879 0.000000156 21 6 -0.000000095 -0.000001036 0.000001595 22 6 0.000000384 -0.000001750 -0.000001020 23 6 -0.000000115 0.000000331 -0.000000179 24 6 0.000000056 -0.000000026 -0.000000494 25 6 -0.000000949 -0.000000425 0.000001739 26 6 0.000000053 -0.000000499 -0.000000689 27 6 -0.000000043 0.000000650 -0.000000219 28 6 0.000000072 -0.000000098 -0.000000460 29 6 -0.000000122 0.000000959 -0.000000201 30 6 -0.000000061 0.000000647 -0.000000314 31 6 -0.000000169 0.000000951 -0.000000106 32 1 0.000000114 -0.000000593 -0.000000885 33 1 0.000000041 -0.000000657 0.000000652 34 1 0.000000128 -0.000001191 0.000000393 35 1 -0.000000023 0.000000889 -0.000001078 36 1 0.000000008 0.000000615 -0.000001286 37 1 0.000000119 0.000000298 -0.000001779 38 1 -0.000000101 0.000000539 0.000000751 39 1 -0.000000161 0.000001228 0.000000283 40 1 0.000000112 -0.000000804 -0.000000300 41 1 -0.000000204 0.000001405 0.000000273 42 1 -0.000000013 -0.000001473 0.000001596 43 1 0.000000306 -0.000001627 -0.000000912 44 1 -0.000000258 0.000000454 0.000002693 45 1 0.000000186 -0.000001014 -0.000000824 46 1 -0.000000110 0.000000895 -0.000000208 47 1 0.000000094 -0.000000362 -0.000000620 48 1 -0.000000187 0.000001543 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002693 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000092 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= 2.27D-11 DEPred=-2.70D-11 R=-8.41D-01 Trust test=-8.41D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.45402272D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414378D-03 Quartic linear search produced a step of -0.70425. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R35 2.04728 0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 0.00000 1.56164 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.554285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730741 2.573139 2 9 0 -3.567916 -1.090234 1.752932 3 9 0 -7.014348 -1.105430 -1.411755 4 8 0 -0.869917 0.259113 -1.274027 5 7 0 -2.106306 2.040717 0.703475 6 7 0 1.543501 -1.027872 0.242235 7 7 0 -1.797458 2.734071 -0.414095 8 7 0 -3.462427 3.760861 0.708587 9 7 0 8.630854 0.988206 -1.660696 10 6 0 -1.555183 -0.221019 -0.146505 11 6 0 -0.890259 -1.574981 0.260693 12 6 0 -1.417051 0.802583 1.005373 13 6 0 -3.035683 -0.462144 -0.472677 14 6 0 -0.804278 -2.529809 -0.933111 15 6 0 0.472515 -1.397058 0.874960 16 6 0 -3.968320 -0.881656 0.476790 17 6 0 -3.517374 -0.273636 -1.770357 18 6 0 2.644711 -0.978637 1.067319 19 6 0 -5.305812 -1.104436 0.193778 20 6 0 -4.851176 -0.484636 -2.105996 21 6 0 -3.101085 2.664948 1.355261 22 6 0 2.396620 -1.327549 2.372472 23 6 0 -5.725535 -0.896833 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640836 3.753589 -0.366396 26 6 0 5.121917 -0.609017 1.254143 27 6 0 3.997745 -0.117064 -0.824957 28 6 0 6.328522 -0.209966 0.703442 29 6 0 5.199911 0.283673 -1.386339 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618762 0.652836 -1.196237 32 1 0 -1.537151 -2.017063 1.025092 33 1 0 -0.355839 1.022709 1.147673 34 1 0 -1.831620 0.413290 1.935265 35 1 0 -0.144041 -2.117022 -1.697062 36 1 0 -1.793260 -2.690975 -1.369757 37 1 0 -0.407322 -3.496457 -0.612080 38 1 0 -1.048424 1.217787 -1.335576 39 1 0 -2.809546 0.040312 -2.529203 40 1 0 -5.992640 -1.428040 0.966599 41 1 0 -5.212718 -0.335083 -3.117052 42 1 0 -3.517940 2.295165 2.281807 43 1 0 3.079458 -1.364548 3.209123 44 1 0 -2.653852 4.514880 -1.134217 45 1 0 5.107768 -0.963866 2.279548 46 1 0 3.082827 -0.086444 -1.406060 47 1 0 7.238780 -0.247482 1.292393 48 1 0 5.236065 0.631741 -2.413277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083343 3.611165 6.201719 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127295 4.790624 7 N 5.942565 4.738759 6.553857 2.779429 1.350959 8 N 7.164024 4.963356 6.386923 4.786867 2.190430 9 N 9.355744 12.836774 15.786628 9.536548 11.044623 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840325 12 C 3.680106 2.961051 6.388486 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915049 4.113988 6.389282 2.810449 5.026271 15 C 1.751724 4.146090 7.833724 3.027073 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472570 17 C 6.256462 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251340 9.972928 4.400743 5.641015 19 C 6.530436 2.334832 2.344533 4.867328 4.515375 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965349 3.804926 6.098012 4.204677 1.343158 22 C 1.713465 6.001320 10.145739 5.146331 5.865758 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131509 5.191807 6.585957 25 C 7.083206 5.367834 6.620457 4.021356 2.089085 26 C 4.708441 8.717428 12.435528 6.561050 7.718260 27 C 4.974110 8.051820 11.071919 4.902786 6.652185 28 C 6.082935 9.990785 13.539132 7.479836 8.729943 29 C 6.292520 9.413683 12.293021 6.070917 7.799701 30 C 6.769716 10.309804 13.480323 7.274467 8.771647 31 C 8.195134 11.699473 14.739941 8.498162 10.005602 32 H 2.771164 2.347929 6.063743 3.303352 4.110104 33 H 3.289646 3.892082 7.444151 2.590750 2.073110 34 H 3.410937 2.304029 6.353717 3.353833 2.059436 35 H 4.378513 4.967863 6.950239 2.520292 5.186507 36 H 4.785721 3.932297 5.456690 3.092693 5.175442 37 H 3.819363 4.623045 7.071724 3.841415 5.939489 38 H 5.213685 4.605831 6.402764 0.977092 2.440094 39 H 6.464825 4.493321 4.499085 2.320668 3.866054 40 H 6.931584 2.571326 2.608550 5.840306 5.215850 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869568 3.426825 6.118114 4.878677 2.132741 43 H 2.448619 6.810531 11.104259 6.191323 6.690759 44 H 8.018329 6.370906 7.118908 4.616657 3.130240 45 H 4.440945 8.692571 12.672468 7.060899 7.972101 46 H 4.900066 7.430962 10.148463 3.970016 5.991832 47 H 6.784564 10.849287 14.532727 8.520219 9.639156 48 H 7.115454 9.891035 12.413437 6.222520 8.099986 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943252 2.255401 0.000000 9 N 7.610275 10.646677 12.631253 0.000000 10 C 3.225519 2.977055 4.497124 10.368720 0.000000 11 C 2.494565 4.454915 5.940358 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428181 4.405822 11.816218 1.535060 14 C 3.024785 5.381841 7.023778 10.095917 2.552081 15 C 1.297555 4.886784 6.489651 8.870035 2.556955 16 C 5.518747 4.310429 4.675748 12.915279 2.578404 17 C 5.498351 3.720733 4.735540 12.214079 2.547520 18 C 1.376899 5.975922 7.738776 6.866181 4.436943 19 C 6.849912 5.235665 5.228213 14.214390 3.868260 20 C 6.833827 4.748452 5.279654 13.569550 3.843523 21 C 6.037212 2.198828 1.322792 12.228894 3.601933 22 C 2.314201 6.469312 7.936552 7.777843 4.815226 23 C 7.395296 5.394490 5.489156 14.490003 4.333707 24 C 2.452437 6.680761 8.575516 5.396151 5.542291 25 C 6.382905 1.324001 1.353016 11.677909 4.126076 26 C 3.742253 7.863650 9.648026 4.833223 6.833449 27 C 2.826975 6.471642 8.546591 4.835884 5.595187 28 C 4.876280 8.714803 10.565518 3.510769 7.929397 29 C 4.212094 7.477491 9.566380 3.513262 6.886450 30 C 5.070274 8.547302 10.533277 2.592311 7.958394 31 C 6.465507 9.675147 11.665373 1.162981 9.275065 32 H 3.328931 4.971146 6.098464 10.937707 2.144468 33 H 2.938059 2.728762 4.164271 9.415348 2.158745 34 H 4.041626 3.302527 3.920523 11.078124 2.193748 35 H 2.791938 5.283264 7.165775 9.308198 2.826725 36 H 4.061823 5.508578 6.980818 11.058173 2.766534 37 H 3.260288 6.386794 7.984139 10.143985 3.501833 38 H 3.774990 1.925952 4.058723 9.687458 1.934130 39 H 5.269811 3.571322 4.975140 11.512409 2.705360 40 H 7.581441 6.068693 5.778688 15.052823 4.731482 41 H 7.577023 5.328197 5.871608 13.982724 4.713250 42 H 6.389101 3.228093 2.150899 12.839185 4.010024 43 H 3.357817 7.328758 8.678638 7.750393 5.835049 44 H 7.087630 2.103157 2.149015 11.834661 4.960987 45 H 4.105939 8.283271 9.911569 5.634558 7.129689 46 H 2.443908 5.723327 7.881233 5.656883 4.807881 47 H 5.843633 9.667231 11.442180 3.490778 8.910944 48 H 4.841599 7.608348 9.757109 3.495431 7.210167 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836065 4.488340 17 C 3.566567 3.643389 1.396974 3.626595 4.917214 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854418 5.825693 20 C 4.741195 4.809445 2.442182 4.683564 6.169303 21 C 4.905387 2.535113 3.622753 6.123518 5.431501 22 C 3.914640 4.577172 6.193038 4.755844 2.439171 23 C 5.071929 5.092635 2.798781 5.188202 6.527989 24 C 4.938430 5.550335 7.042414 5.329561 3.583102 25 C 5.643706 3.476756 4.235517 6.570784 6.145167 26 C 6.169788 6.694221 8.339659 6.602523 4.730933 27 C 5.215050 5.789289 7.050695 5.375171 4.117687 28 C 7.360033 7.817309 9.441143 7.677032 5.977577 29 C 6.577041 7.055050 8.319617 6.646155 5.503326 30 C 7.541239 7.980815 9.438548 7.701965 6.306682 31 C 8.915675 9.301367 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572122 34 H 2.764701 1.090007 2.830960 4.236135 3.116191 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777045 3.746617 39 H 3.751847 3.874704 2.129061 3.629619 4.942295 40 H 5.153075 5.090501 3.427544 5.633994 6.465878 41 H 5.624070 5.718021 3.427586 5.387093 7.027505 42 H 5.095845 2.875903 3.927150 6.401565 5.615644 43 H 4.949361 5.456333 7.194785 5.796494 3.499361 44 H 6.491721 4.459671 5.035296 7.286221 6.982977 45 H 6.358110 6.878744 8.610590 6.908375 4.862725 46 H 4.558423 5.182111 6.200687 4.615550 3.706007 47 H 8.301081 8.724015 10.427183 8.651744 6.875909 48 H 7.039288 7.481998 8.566465 6.976534 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755290 4.310227 6.809757 4.518641 4.996298 22 C 6.656192 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264698 9.168528 25 C 4.894759 4.354074 7.237852 5.569227 5.086684 26 C 9.127487 9.159554 2.511587 10.493204 10.524665 27 C 8.107857 7.575969 2.480669 9.411105 8.948719 28 C 10.321216 10.152114 3.780704 11.679793 11.530569 29 C 9.427921 8.743519 3.760706 10.714188 10.106064 30 C 10.462557 9.972275 4.273898 11.786861 11.347209 31 C 11.807378 11.189348 5.703207 13.117346 12.554714 32 H 2.738680 3.843873 4.309070 3.965700 4.809866 33 H 4.138443 4.493407 3.607651 5.471461 5.750348 34 H 2.893012 4.128591 4.767424 4.172082 5.124039 35 H 4.569122 3.844843 4.088381 5.589676 4.998902 36 H 3.378500 2.996094 5.344813 4.159299 3.841983 37 H 4.550113 4.626079 4.298221 5.510569 5.572314 38 H 4.027173 2.917034 4.923153 5.084977 4.237064 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681456 4.797787 7.083151 4.371914 5.362614 43 H 7.574299 8.336876 2.219292 8.914747 9.587476 44 H 5.783232 4.907161 7.943567 6.353989 5.546868 45 H 9.253760 9.553598 2.745245 10.621339 10.892347 46 H 7.341401 6.612897 2.665625 8.600293 7.974764 47 H 11.254621 11.183738 4.657330 12.621732 12.560746 48 H 9.765427 8.823590 4.628496 10.997373 10.153479 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065778 8.848586 0.000000 24 C 7.792449 2.540160 9.803151 0.000000 25 C 2.088318 7.661287 5.630091 7.918541 0.000000 26 C 8.851375 3.032193 11.106276 1.402987 9.050901 27 C 7.930090 3.775239 9.758724 1.402679 7.698246 28 C 9.879650 4.415258 12.209359 2.425239 9.864264 29 C 9.060539 4.958138 10.992458 2.425382 8.634692 30 C 9.979899 5.222074 12.164124 2.803842 9.679817 31 C 11.201512 6.627849 13.434240 4.233171 10.750008 32 H 4.947336 4.214904 4.833763 5.688160 6.037780 33 H 3.205685 3.820979 6.133926 4.623980 3.869279 34 H 2.649134 4.593439 5.115242 6.025271 4.136432 35 H 6.397501 4.862030 5.743175 4.889226 6.516803 36 H 6.149963 5.780857 4.329907 6.392616 6.577045 37 H 7.006404 4.633983 5.940665 5.357950 7.590264 38 H 3.680801 5.665394 5.137792 5.606100 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300537 40 H 5.026400 8.506836 2.162106 9.978846 6.313536 41 H 5.784528 9.435141 2.144341 9.843350 5.558589 42 H 1.081200 6.936447 5.155699 8.182322 3.147902 43 H 7.607415 1.080565 9.819370 2.949652 8.467670 44 H 3.133651 8.481634 6.222730 8.482690 1.081334 45 H 9.022631 2.737010 11.352028 2.164310 9.449670 46 H 7.309981 4.035905 8.850444 2.145746 6.970443 47 H 10.742394 5.077365 13.201399 3.408886 10.787353 48 H 9.372507 5.899547 11.143884 3.409092 8.716721 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810157 6.137406 8.076996 7.516408 8.392070 33 H 5.716614 4.913659 6.811572 6.150914 7.004312 34 H 7.061212 6.471600 8.276095 7.777678 8.598583 35 H 6.222058 4.681324 7.161938 5.866660 7.015296 36 H 7.683689 6.360627 8.741677 7.599556 8.710864 37 H 6.510958 5.556098 7.609416 6.806608 7.744244 38 H 6.936640 5.244653 7.785590 6.317977 7.521589 39 H 8.811552 7.019148 9.696233 8.094243 9.382621 40 H 11.148401 10.234067 12.384021 11.564578 12.581120 41 H 11.224396 9.493886 12.157798 10.573602 11.867261 42 H 9.172649 8.482709 10.282010 9.669659 10.513950 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613592 8.111368 10.314272 8.924587 10.002779 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263547 0.000000 34 H 9.958585 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686697 4.034336 2.585392 3.458180 3.474123 39 H 10.530983 4.299395 4.528266 4.585512 3.528663 40 H 13.938370 4.494636 6.149185 4.652192 6.463427 41 H 13.012010 5.787591 6.604601 6.125177 5.557263 42 H 11.782197 4.908989 3.592253 2.550533 6.832421 43 H 6.639451 5.148674 4.663673 5.376069 5.918430 44 H 10.974782 6.969643 4.762682 5.188528 7.113232 45 H 4.582564 6.843817 5.922721 7.083092 6.687652 46 H 4.600573 5.566146 4.424499 5.963722 3.823690 47 H 2.673619 8.956553 7.701466 9.117131 8.181569 48 H 2.675608 8.044563 6.640979 8.301187 6.083929 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136412 4.685592 2.431614 0.000000 40 H 4.968737 6.161684 6.061821 4.950633 0.000000 41 H 4.505104 6.273835 4.788153 2.502344 4.298725 42 H 6.416388 7.182855 4.510511 5.360224 4.660060 43 H 6.816813 5.595021 6.660493 8.341606 9.345368 44 H 7.260885 8.336728 3.672705 4.689562 7.132968 45 H 7.995281 6.722481 7.465081 9.317528 11.187419 46 H 5.528212 4.943655 4.332808 5.999798 9.475942 47 H 9.728076 8.523247 8.816519 10.754362 13.287977 48 H 7.844794 7.220397 6.403100 8.068153 11.905883 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480481 7.601255 0.000000 44 H 5.831087 4.164493 9.289947 0.000000 45 H 11.663237 9.220853 2.266869 10.095206 0.000000 46 H 8.473806 7.927329 4.788891 7.359046 4.295808 47 H 13.209493 11.097343 4.713985 11.244230 2.455381 48 H 10.516992 10.071911 6.344092 8.886256 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705935965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2409 724. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 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 0.000000235 -0.000001227 -0.000000906 2 9 0.000000156 -0.000001117 -0.000000259 3 9 -0.000000066 0.000000410 -0.000000047 4 8 -0.000000050 0.000000612 0.000000250 5 7 -0.000000045 -0.000000491 0.000001457 6 7 0.000000110 0.000000036 -0.000000642 7 7 -0.000000069 0.000000167 0.000001651 8 7 -0.000000045 -0.000000572 0.000002363 9 7 -0.000000158 0.000001291 -0.000000042 10 6 -0.000000055 -0.000000031 0.000000086 11 6 0.000000056 -0.000000215 -0.000000743 12 6 0.000000005 -0.000000652 0.000000593 13 6 -0.000000039 0.000000115 -0.000000052 14 6 0.000000043 0.000000441 -0.000001262 15 6 0.000000124 -0.000000526 -0.000000688 16 6 0.000000034 -0.000000433 -0.000000180 17 6 -0.000000087 0.000000765 0.000000206 18 6 0.000000053 -0.000000437 -0.000000653 19 6 0.000000110 -0.000000364 -0.000000118 20 6 -0.000000137 0.000000889 0.000000137 21 6 -0.000000080 -0.000000929 0.000001584 22 6 0.000000247 -0.000001282 -0.000000838 23 6 -0.000000016 0.000000329 -0.000000044 24 6 0.000000074 -0.000000086 -0.000000522 25 6 -0.000000366 0.000000128 0.000002162 26 6 0.000000147 -0.000000399 -0.000000607 27 6 -0.000000040 0.000000594 -0.000000366 28 6 0.000000056 -0.000000087 -0.000000526 29 6 -0.000000076 0.000000966 -0.000000146 30 6 -0.000000040 0.000000637 -0.000000304 31 6 -0.000000193 0.000000947 -0.000000099 32 1 0.000000190 -0.000000619 -0.000000918 33 1 0.000000048 -0.000000630 0.000000602 34 1 0.000000144 -0.000001130 0.000000397 35 1 -0.000000017 0.000000895 -0.000001082 36 1 0.000000035 0.000000643 -0.000001255 37 1 0.000000113 0.000000306 -0.000001783 38 1 -0.000000182 0.000000658 0.000000771 39 1 -0.000000187 0.000001209 0.000000267 40 1 0.000000127 -0.000000807 -0.000000293 41 1 -0.000000214 0.000001411 0.000000234 42 1 0.000000080 -0.000001369 0.000001485 43 1 0.000000291 -0.000001595 -0.000000905 44 1 -0.000000282 0.000000473 0.000002642 45 1 0.000000193 -0.000000961 -0.000000819 46 1 -0.000000098 0.000000879 -0.000000213 47 1 0.000000086 -0.000000348 -0.000000588 48 1 -0.000000213 0.000001506 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000000721 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 0.000000028 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= 2.27D-12 DEPred=-3.55D-11 R=-6.40D-02 Trust test=-6.40D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.04505973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00482 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12864 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.752904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730728 2.573136 2 9 0 -3.567920 -1.090242 1.752924 3 9 0 -7.014341 -1.105431 -1.411775 4 8 0 -0.869916 0.259136 -1.274016 5 7 0 -2.106321 2.040716 0.703499 6 7 0 1.543506 -1.027864 0.242232 7 7 0 -1.797475 2.734083 -0.414063 8 7 0 -3.462464 3.760842 0.708618 9 7 0 8.630870 0.988157 -1.660713 10 6 0 -1.555184 -0.221009 -0.146500 11 6 0 -0.890255 -1.574971 0.260688 12 6 0 -1.417058 0.802584 1.005387 13 6 0 -3.035682 -0.462137 -0.472678 14 6 0 -0.804271 -2.529791 -0.933123 15 6 0 0.472519 -1.397048 0.874955 16 6 0 -3.968321 -0.881657 0.476783 17 6 0 -3.517369 -0.273621 -1.770359 18 6 0 2.644715 -0.978630 1.067316 19 6 0 -5.305810 -1.104441 0.193765 20 6 0 -4.851169 -0.484624 -2.106004 21 6 0 -3.101114 2.664928 1.355283 22 6 0 2.396622 -1.327541 2.372469 23 6 0 -5.725530 -0.896830 -1.112158 24 6 0 3.938132 -0.566813 0.502321 25 6 0 -2.640867 3.753590 -0.366361 26 6 0 5.121912 -0.608955 1.254161 27 6 0 3.997765 -0.117135 -0.824985 28 6 0 6.328520 -0.209917 0.703456 29 6 0 5.199933 0.283589 -1.386370 30 6 0 6.375443 0.240820 -0.624079 31 6 0 7.618777 0.652798 -1.196251 32 1 0 -1.537145 -2.017062 1.025084 33 1 0 -0.355847 1.022716 1.147688 34 1 0 -1.831624 0.413281 1.935276 35 1 0 -0.144035 -2.116995 -1.697071 36 1 0 -1.793253 -2.690956 -1.369771 37 1 0 -0.407312 -3.496439 -0.612100 38 1 0 -1.048431 1.217809 -1.335558 39 1 0 -2.809540 0.040334 -2.529200 40 1 0 -5.992640 -1.428052 0.966581 41 1 0 -5.212708 -0.335065 -3.117060 42 1 0 -3.517969 2.295132 2.281824 43 1 0 3.079461 -1.364547 3.209120 44 1 0 -2.653887 4.514888 -1.134175 45 1 0 5.107753 -0.963742 2.279587 46 1 0 3.082855 -0.086560 -1.406103 47 1 0 7.238769 -0.247385 1.292424 48 1 0 5.236098 0.631600 -2.413326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622005 4.273455 6.295631 0.000000 5 N 5.083331 3.611158 6.201716 2.934841 0.000000 6 N 2.562673 5.330362 8.716564 3.127297 4.790636 7 N 5.942554 4.738753 6.553853 2.779433 1.350959 8 N 7.164013 4.963337 6.386901 4.786866 2.190430 9 N 9.355745 12.836789 15.786631 9.536559 11.044667 10 C 3.867708 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680094 2.961050 6.388487 2.406320 1.448858 13 C 5.016750 2.372994 4.138291 2.419280 2.917426 14 C 3.915054 4.113989 6.389278 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027071 4.300934 16 C 5.226466 1.353649 3.590956 3.737221 3.472565 17 C 6.256459 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251348 9.972930 4.400742 5.641025 19 C 6.530438 2.334832 2.344533 4.867328 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965338 3.804909 6.097996 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146326 5.865758 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627503 11.131510 5.191810 6.585977 25 C 7.083196 5.367822 6.620441 4.021357 2.089085 26 C 4.708441 8.717430 12.435527 6.561041 7.718247 27 C 4.974111 8.051841 11.071925 4.902809 6.652252 28 C 6.082935 9.990790 13.539131 7.479832 8.729942 29 C 6.292521 9.413705 12.293027 6.070939 7.799770 30 C 6.769717 10.309818 13.480325 7.274475 8.771683 31 C 8.195135 11.699487 14.739944 8.498172 10.005643 32 H 2.771164 2.347934 6.063746 3.303351 4.110102 33 H 3.289636 3.892084 7.444151 2.590747 2.073110 34 H 3.410924 2.304031 6.353722 3.353833 2.059436 35 H 4.378518 4.967865 6.950234 2.520293 5.186508 36 H 4.785725 3.932296 5.456685 3.092695 5.175441 37 H 3.819372 4.623047 7.071720 3.841417 5.939488 38 H 5.213677 4.605829 6.402760 0.977092 2.440095 39 H 6.464820 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754969 5.467234 42 H 5.869557 3.426805 6.118097 4.878674 2.132741 43 H 2.448618 6.810537 11.104262 6.191319 6.690761 44 H 8.018320 6.370894 7.118891 4.616658 3.130240 45 H 4.440945 8.692564 12.672465 7.060882 7.972057 46 H 4.900068 7.430993 10.148473 3.970058 5.991935 47 H 6.784564 10.849286 14.532724 8.520209 9.639137 48 H 7.115456 9.891063 12.413446 6.222553 8.100082 6 7 8 9 10 6 N 0.000000 7 N 5.073965 0.000000 8 N 6.943267 2.255401 0.000000 9 N 7.610275 10.646726 12.631320 0.000000 10 C 3.225524 2.977056 4.497119 10.368733 0.000000 11 C 2.494566 4.454917 5.940354 10.045558 1.562417 12 C 3.563409 2.426982 3.608746 10.397278 1.547147 13 C 4.669058 3.428179 4.405809 11.816227 1.535060 14 C 3.024781 5.381844 7.023771 10.095902 2.552082 15 C 1.297555 4.886787 6.489652 8.870035 2.556954 16 C 5.518752 4.310424 4.675729 12.915290 2.578404 17 C 5.498350 3.720734 4.735528 12.214083 2.547520 18 C 1.376899 5.975933 7.738792 6.866181 4.436946 19 C 6.849916 5.235660 5.228190 14.214399 3.868260 20 C 6.833826 4.748451 5.279637 13.569552 3.843523 21 C 6.037225 2.198828 1.322792 12.228951 3.601928 22 C 2.314201 6.469313 7.936557 7.777845 4.815225 23 C 7.395297 5.394486 5.489135 14.490008 4.333707 24 C 2.452437 6.680783 8.575545 5.396151 5.542298 25 C 6.382920 1.324002 1.353016 11.677972 4.126073 26 C 3.742255 7.863637 9.648019 4.833223 6.833444 27 C 2.826972 6.471716 8.546676 4.835884 5.595210 28 C 4.876282 8.714802 10.565525 3.510769 7.929396 29 C 4.212092 7.477568 9.566472 3.513262 6.886472 30 C 5.070274 8.547342 10.533331 2.592311 7.958405 31 C 6.465506 9.675193 11.665435 1.162981 9.275077 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938073 2.728760 4.164275 9.415382 2.158745 34 H 4.041633 3.302527 3.920523 11.078150 2.193748 35 H 2.791934 5.283269 7.165771 9.308183 2.826725 36 H 4.061820 5.508580 6.980807 11.058158 2.766534 37 H 3.260281 6.386797 7.984133 10.143960 3.501833 38 H 3.774997 1.925956 4.058722 9.687483 1.934129 39 H 5.269809 3.571326 4.975134 11.512412 2.705360 40 H 7.581446 6.068687 5.778664 15.052833 4.731482 41 H 7.577021 5.328197 5.871594 13.982723 4.713250 42 H 6.389113 3.228093 2.150898 12.839240 4.010018 43 H 3.357817 7.328760 8.678647 7.750396 5.835048 44 H 7.087645 2.103157 2.149015 11.834730 4.960985 45 H 4.105945 8.283226 9.911521 5.634557 7.129675 46 H 2.443902 5.723443 7.881355 5.656882 4.807919 47 H 5.843635 9.667210 11.442164 3.490778 8.910937 48 H 4.841596 7.608458 9.757237 3.495431 7.210198 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836064 4.488343 17 C 3.566566 3.643390 1.396974 3.626591 4.917213 18 C 3.674545 4.435601 5.908067 4.278243 2.220476 19 C 4.441059 4.406572 2.451568 4.854416 5.825695 20 C 4.741195 4.809447 2.442182 4.683560 6.169302 21 C 4.905383 2.535112 3.622742 6.123511 5.431502 22 C 3.914640 4.577172 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188198 6.527989 24 C 4.938430 5.550349 7.042418 5.329556 3.583102 25 C 5.643704 3.476757 4.235508 6.570782 6.145170 26 C 6.169791 6.694211 8.339656 6.602534 4.730935 27 C 5.215047 5.789339 7.050711 5.375142 4.117686 28 C 7.360035 7.817307 9.441143 7.677038 5.977578 29 C 6.577039 7.055099 8.319633 6.646127 5.503325 30 C 7.541239 7.980840 9.438556 7.701954 6.306682 31 C 8.915674 9.301395 10.737044 9.008098 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141396 2.572126 34 H 2.764700 1.090007 2.830963 4.236135 3.116191 35 H 2.164129 4.177058 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704818 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942292 40 H 5.153077 5.090501 3.427544 5.633993 6.465882 41 H 5.624069 5.718023 3.427586 5.387088 7.027503 42 H 5.095839 2.875903 3.927138 6.401556 5.615645 43 H 4.949361 5.456333 7.194786 5.796494 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982980 45 H 6.358117 6.878709 8.610580 6.908404 4.862729 46 H 4.558417 5.182189 6.200713 4.615499 3.706004 47 H 8.301084 8.723999 10.427178 8.651759 6.875911 48 H 7.039283 7.482066 8.566488 6.976493 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391475 8.154893 2.424832 0.000000 21 C 3.755273 4.310218 6.809771 4.518623 4.996286 22 C 6.656195 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799713 1.470285 9.264703 9.168529 25 C 4.894746 4.354066 7.237867 5.569212 5.086673 26 C 9.127487 9.159549 2.511588 10.493204 10.524662 27 C 8.107874 7.575979 2.480669 9.411118 8.948726 28 C 10.321218 10.152110 3.780705 11.679794 11.530566 29 C 9.427938 8.743529 3.760706 10.714201 10.106071 30 C 10.462567 9.972279 4.273898 11.786869 11.347211 31 C 11.807388 11.189352 5.703207 13.117354 12.554717 32 H 2.738684 3.843874 4.309069 3.965704 4.809868 33 H 4.138443 4.493407 3.607661 5.471462 5.750347 34 H 2.893015 4.128595 4.767429 4.172087 5.124044 35 H 4.569120 3.844838 4.088379 5.589673 4.998897 36 H 3.378497 2.996091 5.344811 4.159295 3.841978 37 H 4.550113 4.626076 4.298217 5.510568 5.572311 38 H 4.027170 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681437 4.797778 7.083165 4.371894 5.362602 43 H 7.574303 8.336875 2.219293 8.914751 9.587475 44 H 5.783219 4.907153 7.943582 6.353973 5.546857 45 H 9.253753 9.553588 2.745246 10.621334 10.892340 46 H 7.341425 6.612914 2.665625 8.600312 7.974776 47 H 11.254618 11.183731 4.657330 12.621730 12.560740 48 H 9.765450 8.823606 4.628496 10.997390 10.153490 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065762 8.848587 0.000000 24 C 7.792475 2.540160 9.803153 0.000000 25 C 2.088318 7.661291 5.630077 7.918568 0.000000 26 C 8.851366 3.032191 11.106274 1.402987 9.050891 27 C 7.930165 3.775242 9.758733 1.402679 7.698330 28 C 9.879656 4.415258 12.209358 2.425239 9.864269 29 C 9.060619 4.958141 10.992467 2.425382 8.634783 30 C 9.979945 5.222075 12.164128 2.803843 9.679867 31 C 11.201564 6.627850 13.434245 4.233171 10.750066 32 H 4.947328 4.214903 4.833765 5.688160 6.037776 33 H 3.205689 3.820980 6.133926 4.623998 3.869281 34 H 2.649134 4.593437 5.115246 6.025282 4.136432 35 H 6.397497 4.862030 5.743170 4.889221 6.516803 36 H 6.149952 5.780857 4.329903 6.392611 6.577040 37 H 7.006397 4.633985 5.940662 5.357940 7.590262 38 H 3.680800 5.665392 5.137788 5.606111 3.147281 39 H 4.697098 7.280218 3.374801 7.422252 4.300534 40 H 5.026380 8.506841 2.162106 9.978852 6.313519 41 H 5.784518 9.435139 2.144341 9.843348 5.558580 42 H 1.081200 6.936452 5.155682 8.182347 3.147902 43 H 7.607423 1.080565 9.819371 2.949653 8.467676 44 H 3.133651 8.481638 6.222714 8.482719 1.081334 45 H 9.022587 2.737007 11.352023 2.164310 9.449623 46 H 7.310090 4.035909 8.850457 2.145746 6.970568 47 H 10.742378 5.077363 13.201395 3.408886 10.787335 48 H 9.372616 5.899550 11.143896 3.409092 8.716850 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137402 8.076998 7.516404 8.392069 33 H 5.716602 4.913720 6.811570 6.150972 7.004341 34 H 7.061200 6.471643 8.276092 7.777721 8.598604 35 H 6.222070 4.681291 7.161944 5.866629 7.015284 36 H 7.683700 6.360600 8.741682 7.599529 8.710853 37 H 6.510976 5.556053 7.609424 6.806563 7.744225 38 H 6.936630 5.244698 7.785588 6.318022 7.521610 39 H 8.811545 7.019156 9.696227 8.094251 9.382622 40 H 11.148403 10.234081 12.384024 11.564592 12.581129 41 H 11.224391 9.493889 12.157794 10.573605 11.867260 42 H 9.172642 8.482780 10.282016 9.669735 10.513994 43 H 2.926498 4.321264 4.262382 5.322714 5.304160 44 H 9.613583 8.111456 10.314277 8.924685 10.002833 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320187 3.263548 0.000000 34 H 9.958609 2.611844 1.780343 0.000000 35 H 8.257349 3.059554 4.242087 4.737531 0.000000 36 H 9.989849 2.501010 4.711167 4.534434 1.776647 37 H 9.054032 2.479002 4.849975 4.878903 1.774639 38 H 8.686721 4.034336 2.585390 3.458181 3.474125 39 H 10.530985 4.299395 4.528266 4.585516 3.528657 40 H 13.938380 4.494640 6.149186 4.652196 6.463425 41 H 13.012009 5.787593 6.604600 6.125182 5.557256 42 H 11.782248 4.908979 3.592258 2.550533 6.832415 43 H 6.639455 5.148673 4.663675 5.376068 5.918430 44 H 10.974845 6.969640 4.762683 5.188529 7.113233 45 H 4.582563 6.843824 5.922680 7.083057 6.687681 46 H 4.600573 5.566139 4.424593 5.963788 3.823631 47 H 2.673619 8.956556 7.701448 9.117114 8.181584 48 H 2.675608 8.044557 6.641058 8.301247 6.083883 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136409 4.685588 2.431612 0.000000 40 H 4.968734 6.161684 6.061818 4.950633 0.000000 41 H 4.505100 6.273830 4.788150 2.502343 4.298725 42 H 6.416375 7.182846 4.510510 5.360218 4.660038 43 H 6.816812 5.595021 6.660492 8.341603 9.345374 44 H 7.260881 8.336728 3.672707 4.689559 7.132951 45 H 7.995308 6.722525 7.465054 9.317517 11.187416 46 H 5.528167 4.943580 4.332884 5.999814 9.475961 47 H 9.728090 8.523269 8.816505 10.754353 13.287977 48 H 7.844754 7.220332 6.403165 8.068167 11.905902 41 42 43 44 45 41 H 0.000000 42 H 6.240034 0.000000 43 H 10.480479 7.601264 0.000000 44 H 5.831076 4.164493 9.289954 0.000000 45 H 11.663231 9.220810 2.266858 10.095158 0.000000 46 H 8.473813 7.927430 4.788898 7.359178 4.295808 47 H 13.209486 11.097329 4.713981 11.244211 2.455379 48 H 10.516998 10.072014 6.344099 8.886396 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483285 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740831 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702561241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000304 -0.000001488 -0.000000967 2 9 0.000000210 -0.000001089 -0.000000343 3 9 0.000000003 0.000000435 -0.000000026 4 8 -0.000000221 0.000000734 0.000000262 5 7 0.000000058 -0.000000500 0.000000948 6 7 0.000000011 -0.000000249 -0.000000558 7 7 -0.000000251 0.000000113 0.000001667 8 7 -0.000000212 -0.000000370 0.000002142 9 7 -0.000000138 0.000001287 -0.000000039 10 6 0.000000126 0.000000061 -0.000000026 11 6 0.000000130 -0.000000111 -0.000000669 12 6 -0.000000017 -0.000000551 0.000000529 13 6 0.000000038 0.000000093 0.000000201 14 6 0.000000078 0.000000468 -0.000001210 15 6 0.000000075 -0.000000328 -0.000000826 16 6 0.000000125 -0.000000499 -0.000000025 17 6 -0.000000194 0.000000779 0.000000001 18 6 0.000000221 -0.000000413 -0.000000627 19 6 -0.000000003 -0.000000347 -0.000000228 20 6 -0.000000125 0.000000878 0.000000136 21 6 0.000000004 -0.000000825 0.000001871 22 6 0.000000231 -0.000001060 -0.000000858 23 6 -0.000000124 0.000000298 -0.000000066 24 6 0.000000032 -0.000000120 -0.000000556 25 6 -0.000000038 -0.000000145 0.000002359 26 6 0.000000013 -0.000000462 -0.000000685 27 6 -0.000000072 0.000000587 -0.000000144 28 6 0.000000089 -0.000000098 -0.000000500 29 6 -0.000000165 0.000000998 -0.000000203 30 6 -0.000000075 0.000000600 -0.000000228 31 6 -0.000000046 0.000001030 -0.000000183 32 1 0.000000095 -0.000000669 -0.000000907 33 1 -0.000000006 -0.000000627 0.000000622 34 1 0.000000091 -0.000001149 0.000000433 35 1 -0.000000033 0.000000890 -0.000001052 36 1 -0.000000005 0.000000625 -0.000001277 37 1 0.000000127 0.000000296 -0.000001790 38 1 -0.000000078 0.000000605 0.000000754 39 1 -0.000000172 0.000001215 0.000000282 40 1 0.000000134 -0.000000799 -0.000000290 41 1 -0.000000195 0.000001408 0.000000271 42 1 -0.000000033 -0.000001465 0.000001651 43 1 0.000000285 -0.000001553 -0.000000888 44 1 -0.000000299 0.000000441 0.000002669 45 1 0.000000204 -0.000001008 -0.000000833 46 1 -0.000000112 0.000000904 -0.000000211 47 1 0.000000113 -0.000000370 -0.000000620 48 1 -0.000000180 0.000001550 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000050 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -5.73D-11 DEPred=-1.75D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.81141236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79057 -0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 0.00000 0.00000 0.00001 0.00001 -0.71126 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 0.00000 0.00000 0.00001 0.00001 3.11002 D9 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.351655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730752 2.573138 2 9 0 -3.567915 -1.090231 1.752934 3 9 0 -7.014350 -1.105427 -1.411749 4 8 0 -0.869918 0.259106 -1.274030 5 7 0 -2.106300 2.040717 0.703469 6 7 0 1.543499 -1.027875 0.242236 7 7 0 -1.797448 2.734067 -0.414102 8 7 0 -3.462413 3.760866 0.708579 9 7 0 8.630847 0.988226 -1.660690 10 6 0 -1.555183 -0.221022 -0.146506 11 6 0 -0.890261 -1.574984 0.260694 12 6 0 -1.417048 0.802582 1.005370 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804282 -2.529815 -0.933108 15 6 0 0.472514 -1.397063 0.874960 16 6 0 -3.968321 -0.881654 0.476793 17 6 0 -3.517376 -0.273638 -1.770356 18 6 0 2.644710 -0.978642 1.067318 19 6 0 -5.305813 -1.104433 0.193782 20 6 0 -4.851178 -0.484637 -2.105994 21 6 0 -3.101076 2.664953 1.355254 22 6 0 2.396620 -1.327559 2.372471 23 6 0 -5.725537 -0.896831 -1.112140 24 6 0 3.938123 -0.566814 0.502326 25 6 0 -2.640823 3.753589 -0.366405 26 6 0 5.121916 -0.609024 1.254141 27 6 0 3.997740 -0.117054 -0.824953 28 6 0 6.328520 -0.209968 0.703442 29 6 0 5.199904 0.283688 -1.386334 30 6 0 6.375427 0.240854 -0.624065 31 6 0 7.618756 0.652851 -1.196232 32 1 0 -1.537154 -2.017065 1.025094 33 1 0 -0.355836 1.022705 1.147669 34 1 0 -1.831618 0.413291 1.935262 35 1 0 -0.144044 -2.117029 -1.697060 36 1 0 -1.793264 -2.690980 -1.369754 37 1 0 -0.407327 -3.496462 -0.612076 38 1 0 -1.048420 1.217781 -1.335580 39 1 0 -2.809548 0.040307 -2.529203 40 1 0 -5.992640 -1.428034 0.966604 41 1 0 -5.212722 -0.335085 -3.117049 42 1 0 -3.517933 2.295173 2.281801 43 1 0 3.079459 -1.364560 3.209121 44 1 0 -2.653836 4.514879 -1.134227 45 1 0 5.107769 -0.963882 2.279543 46 1 0 3.082820 -0.086429 -1.406054 47 1 0 7.238780 -0.247489 1.292390 48 1 0 5.236057 0.631765 -2.413268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083349 3.611168 6.201720 2.934839 0.000000 6 N 2.562673 5.330352 8.716563 3.127294 4.790618 7 N 5.942570 4.738761 6.553861 2.779428 1.350959 8 N 7.164030 4.963360 6.386928 4.786866 2.190430 9 N 9.355744 12.836768 15.786626 9.536543 11.044605 10 C 3.867718 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391586 3.840325 12 C 3.680111 2.961051 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113988 6.389282 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027074 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256464 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251338 9.972928 4.400743 5.641011 19 C 6.530437 2.334833 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965356 3.804930 6.098015 4.204676 1.343158 22 C 1.713465 6.001319 10.145739 5.146333 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627490 11.131508 5.191805 6.585949 25 C 7.083211 5.367838 6.620462 4.021355 2.089085 26 C 4.708441 8.717426 12.435527 6.561050 7.718255 27 C 4.974109 8.051815 11.071917 4.902781 6.652169 28 C 6.082935 9.990782 13.539131 7.479835 8.729935 29 C 6.292519 9.413677 12.293019 6.070911 7.799682 30 C 6.769715 10.309800 13.480321 7.274463 8.771633 31 C 8.195134 11.699467 14.739939 8.498157 10.005586 32 H 2.771164 2.347928 6.063742 3.303352 4.110105 33 H 3.289653 3.892082 7.444151 2.590751 2.073110 34 H 3.410943 2.304029 6.353716 3.353834 2.059437 35 H 4.378511 4.967863 6.950240 2.520291 5.186505 36 H 4.785719 3.932298 5.456692 3.092692 5.175443 37 H 3.819357 4.623045 7.071724 3.841415 5.939488 38 H 5.213689 4.605832 6.402766 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320668 3.866054 40 H 6.931584 2.571326 2.608550 5.840306 5.215853 41 H 8.354730 5.195418 2.597564 4.754969 5.467235 42 H 5.869576 3.426829 6.118115 4.878676 2.132741 43 H 2.448619 6.810530 11.104259 6.191326 6.690762 44 H 8.018334 6.370910 7.118915 4.616655 3.130239 45 H 4.440945 8.692570 12.672468 7.060901 7.972102 46 H 4.900066 7.430956 10.148460 3.970008 5.991812 47 H 6.784565 10.849284 14.532726 8.520219 9.639150 48 H 7.115454 9.891028 12.413434 6.222512 8.099963 6 7 8 9 10 6 N 0.000000 7 N 5.073945 0.000000 8 N 6.943246 2.255401 0.000000 9 N 7.610275 10.646656 12.631228 0.000000 10 C 3.225517 2.977054 4.497124 10.368714 0.000000 11 C 2.494566 4.454914 5.940359 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397236 1.547147 13 C 4.669054 3.428183 4.405824 11.816213 1.535060 14 C 3.024786 5.381840 7.023778 10.095922 2.552081 15 C 1.297555 4.886782 6.489650 8.870035 2.556955 16 C 5.518746 4.310432 4.675752 12.915274 2.578405 17 C 5.498350 3.720735 4.735542 12.214076 2.547520 18 C 1.376899 5.975917 7.738771 6.866181 4.436942 19 C 6.849911 5.235669 5.228218 14.214386 3.868260 20 C 6.833827 4.748455 5.279657 13.569548 3.843523 21 C 6.037207 2.198828 1.322792 12.228874 3.601933 22 C 2.314201 6.469312 7.936553 7.777843 4.815227 23 C 7.395295 5.394494 5.489161 14.490000 4.333708 24 C 2.452437 6.680751 8.575506 5.396151 5.542289 25 C 6.382898 1.324001 1.353016 11.677883 4.126075 26 C 3.742253 7.863644 9.648020 4.833224 6.833448 27 C 2.826975 6.471622 8.546571 4.835885 5.595181 28 C 4.876280 8.714792 10.565506 3.510769 7.929395 29 C 4.212094 7.477468 9.566356 3.513262 6.886444 30 C 5.070274 8.547285 10.533258 2.592311 7.958390 31 C 6.465507 9.675128 11.665350 1.162981 9.275060 32 H 3.328932 4.971146 6.098466 10.937708 2.144468 33 H 2.938054 2.728760 4.164270 9.415335 2.158745 34 H 4.041622 3.302527 3.920523 11.078113 2.193748 35 H 2.791940 5.283262 7.165774 9.308203 2.826724 36 H 4.061825 5.508578 6.980820 11.058178 2.766534 37 H 3.260290 6.386793 7.984140 10.143993 3.501833 38 H 3.774986 1.925951 4.058722 9.687446 1.934130 39 H 5.269811 3.571323 4.975140 11.512407 2.705359 40 H 7.581440 6.068697 5.778694 15.052820 4.731482 41 H 7.577023 5.328200 5.871611 13.982722 4.713250 42 H 6.389097 3.228093 2.150899 12.839166 4.010025 43 H 3.357817 7.328759 8.678640 7.750392 5.835051 44 H 7.087622 2.103157 2.149015 11.834632 4.960986 45 H 4.105939 8.283271 9.911569 5.634558 7.129690 46 H 2.443909 5.723302 7.881208 5.656883 4.807874 47 H 5.843633 9.667223 11.442171 3.490778 8.910943 48 H 4.841600 7.608320 9.757078 3.495431 7.210159 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836065 4.488339 17 C 3.566567 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435591 5.908064 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905388 2.535113 3.622754 6.123518 5.431500 22 C 3.914640 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092635 2.798781 5.188202 6.527988 24 C 4.938430 5.550329 7.042412 5.329564 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145165 26 C 6.169788 6.694219 8.339658 6.602523 4.730933 27 C 5.215050 5.789278 7.050691 5.375177 4.117687 28 C 7.360033 7.817304 9.441142 7.677033 5.977577 29 C 6.577042 7.055037 8.319612 6.646162 5.503326 30 C 7.541239 7.980805 9.438545 7.701969 6.306682 31 C 8.915675 9.301356 10.737031 9.008116 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830959 4.236135 3.116190 35 H 2.164129 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741528 3.777044 3.746616 39 H 3.751847 3.874703 2.129061 3.629620 4.942296 40 H 5.153075 5.090501 3.427544 5.633994 6.465878 41 H 5.624070 5.718021 3.427586 5.387094 7.027505 42 H 5.095846 2.875904 3.927150 6.401566 5.615645 43 H 4.949361 5.456335 7.194786 5.796492 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358110 6.878746 8.610591 6.908373 4.862725 46 H 4.558423 5.182096 6.200682 4.615558 3.706007 47 H 8.301081 8.724011 10.427182 8.651745 6.875909 48 H 7.039289 7.481982 8.566460 6.976543 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755293 4.310228 6.809754 4.518645 4.996300 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912751 7.799712 1.470285 9.264696 9.168528 25 C 4.894763 4.354076 7.237847 5.569233 5.086688 26 C 9.127486 9.159554 2.511587 10.493203 10.524665 27 C 8.107853 7.575967 2.480669 9.411102 8.948717 28 C 10.321214 10.152113 3.780704 11.679791 11.530569 29 C 9.427917 8.743516 3.760706 10.714184 10.106062 30 C 10.462554 9.972273 4.273898 11.786858 11.347207 31 C 11.807374 11.189345 5.703207 13.117342 12.554712 32 H 2.738679 3.843872 4.309070 3.965699 4.809865 33 H 4.138443 4.493408 3.607647 5.471461 5.750348 34 H 2.893011 4.128590 4.767422 4.172082 5.124038 35 H 4.569122 3.844844 4.088381 5.589677 4.998904 36 H 3.378501 2.996095 5.344814 4.159300 3.841983 37 H 4.550114 4.626080 4.298222 5.510570 5.572315 38 H 4.027175 2.917037 4.923150 5.084979 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681458 4.797787 7.083148 4.371916 5.362614 43 H 7.574299 8.336878 2.219292 8.914747 9.587477 44 H 5.783236 4.907164 7.943560 6.353995 5.546873 45 H 9.253760 9.553598 2.745244 10.621339 10.892347 46 H 7.341395 6.612893 2.665625 8.600289 7.974761 47 H 11.254619 11.183737 4.657330 12.621731 12.560745 48 H 9.765421 8.823586 4.628496 10.997368 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065781 8.848586 0.000000 24 C 7.792441 2.540159 9.803150 0.000000 25 C 2.088318 7.661288 5.630096 7.918529 0.000000 26 C 8.851370 3.032193 11.106276 1.402987 9.050894 27 C 7.930073 3.775239 9.758722 1.402678 7.698224 28 C 9.879642 4.415258 12.209357 2.425239 9.864252 29 C 9.060519 4.958138 10.992456 2.425382 8.634667 30 C 9.979883 5.222074 12.164122 2.803842 9.679796 31 C 11.201493 6.627848 13.434238 4.233171 10.749984 32 H 4.947338 4.214904 4.833761 5.688161 6.037781 33 H 3.205685 3.820981 6.133926 4.623973 3.869278 34 H 2.649135 4.593441 5.115241 6.025266 4.136432 35 H 6.397500 4.862028 5.743176 4.889229 6.516801 36 H 6.149964 5.780856 4.329908 6.392618 6.577046 37 H 7.006405 4.633981 5.940666 5.357953 7.590263 38 H 3.680800 5.665395 5.137794 5.606094 3.147279 39 H 4.697102 7.280223 3.374801 7.422253 4.300538 40 H 5.026404 8.506835 2.162106 9.978844 6.313542 41 H 5.784529 9.435142 2.144341 9.843350 5.558593 42 H 1.081201 6.936450 5.155700 8.182314 3.147903 43 H 7.607418 1.080565 9.819370 2.949652 8.467671 44 H 3.133651 8.481633 6.222736 8.482678 1.081334 45 H 9.022632 2.737010 11.352028 2.164310 9.449669 46 H 7.309959 4.035904 8.850441 2.145745 6.970416 47 H 10.742388 5.077365 13.201398 3.408886 10.787343 48 H 9.372481 5.899547 11.143881 3.409092 8.716689 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137407 8.076997 7.516409 8.392071 33 H 5.716611 4.913645 6.811566 6.150899 7.004301 34 H 7.061210 6.471589 8.276091 7.777667 8.598574 35 H 6.222058 4.681330 7.161939 5.866667 7.015300 36 H 7.683689 6.360632 8.741678 7.599561 8.710868 37 H 6.510959 5.556107 7.609419 6.806618 7.744251 38 H 6.936636 5.244641 7.785585 6.317964 7.521579 39 H 8.811552 7.019146 9.696232 8.094240 9.382619 40 H 11.148400 10.234063 12.384019 11.564574 12.581117 41 H 11.224397 9.493885 12.157798 10.573601 11.867260 42 H 9.172646 8.482694 10.282003 9.669641 10.513936 43 H 2.926502 4.321258 4.262383 5.322708 5.304157 44 H 9.613584 8.111344 10.314258 8.924560 10.002756 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320143 3.263547 0.000000 34 H 9.958575 2.611847 1.780343 0.000000 35 H 8.257368 3.059553 4.242083 4.737529 0.000000 36 H 9.989867 2.501010 4.711165 4.534435 1.776647 37 H 9.054062 2.479002 4.849972 4.878904 1.774639 38 H 8.686686 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299394 4.528267 4.585511 3.528664 40 H 13.938367 4.494635 6.149185 4.652191 6.463428 41 H 13.012009 5.787590 6.604601 6.125176 5.557264 42 H 11.782180 4.908991 3.592254 2.550534 6.832421 43 H 6.639451 5.148675 4.663675 5.376071 5.918428 44 H 10.974755 6.969644 4.762680 5.188528 7.113229 45 H 4.582564 6.843817 5.922723 7.083094 6.687650 46 H 4.600573 5.566147 4.424481 5.963708 3.823699 47 H 2.673619 8.956553 7.701462 9.117128 8.181569 48 H 2.675608 8.044564 6.640961 8.301173 6.083939 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136413 4.685593 2.431615 0.000000 40 H 4.968739 6.161684 6.061823 4.950633 0.000000 41 H 4.505105 6.273836 4.788155 2.502344 4.298725 42 H 6.416390 7.182856 4.510510 5.360222 4.660063 43 H 6.816811 5.595018 6.660494 8.341608 9.345368 44 H 7.260886 8.336727 3.672704 4.689563 7.132974 45 H 7.995279 6.722477 7.465081 9.317529 11.187418 46 H 5.528219 4.943668 4.332792 5.999795 9.475938 47 H 9.728076 8.523248 8.816514 10.754362 13.287976 48 H 7.844802 7.220410 6.403084 8.068149 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240044 0.000000 43 H 10.480482 7.601259 0.000000 44 H 5.831092 4.164493 9.289948 0.000000 45 H 11.663238 9.220855 2.266870 10.095204 0.000000 46 H 8.473804 7.927310 4.788890 7.359018 4.295807 47 H 13.209493 11.097339 4.713985 11.244219 2.455381 48 H 10.516990 10.071888 6.344091 8.886221 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707290642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3193 2914. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3092 378. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000185 -0.000001190 -0.000000880 2 9 0.000000133 -0.000001134 -0.000000211 3 9 -0.000000089 0.000000401 -0.000000058 4 8 0.000000002 0.000000527 0.000000254 5 7 -0.000000109 -0.000000400 0.000001533 6 7 0.000000075 0.000000130 -0.000000621 7 7 -0.000000145 0.000000167 0.000001682 8 7 -0.000000096 -0.000000653 0.000002480 9 7 -0.000000203 0.000001264 -0.000000023 10 6 -0.000000110 -0.000000062 0.000000117 11 6 0.000000073 -0.000000273 -0.000000790 12 6 0.000000087 -0.000000675 0.000000627 13 6 -0.000000039 0.000000114 -0.000000196 14 6 0.000000019 0.000000436 -0.000001297 15 6 0.000000203 -0.000000584 -0.000000645 16 6 0.000000016 -0.000000399 -0.000000225 17 6 -0.000000049 0.000000769 0.000000285 18 6 0.000000034 -0.000000489 -0.000000723 19 6 0.000000092 -0.000000374 -0.000000135 20 6 -0.000000134 0.000000899 0.000000145 21 6 -0.000000074 -0.000001002 0.000001549 22 6 0.000000228 -0.000001269 -0.000000805 23 6 0.000000041 0.000000339 0.000000030 24 6 0.000000081 -0.000000063 -0.000000508 25 6 -0.000000268 0.000000171 0.000002066 26 6 0.000000191 -0.000000414 -0.000000600 27 6 -0.000000041 0.000000639 -0.000000431 28 6 0.000000008 -0.000000083 -0.000000491 29 6 -0.000000093 0.000000947 -0.000000141 30 6 -0.000000048 0.000000651 -0.000000319 31 6 -0.000000155 0.000000960 -0.000000119 32 1 0.000000240 -0.000000589 -0.000000926 33 1 0.000000055 -0.000000663 0.000000619 34 1 0.000000136 -0.000001097 0.000000364 35 1 -0.000000025 0.000000882 -0.000001077 36 1 0.000000057 0.000000648 -0.000001243 37 1 0.000000109 0.000000296 -0.000001788 38 1 -0.000000240 0.000000697 0.000000795 39 1 -0.000000193 0.000001204 0.000000260 40 1 0.000000134 -0.000000809 -0.000000282 41 1 -0.000000215 0.000001415 0.000000207 42 1 0.000000132 -0.000001305 0.000001407 43 1 0.000000291 -0.000001610 -0.000000900 44 1 -0.000000306 0.000000532 0.000002619 45 1 0.000000213 -0.000000974 -0.000000821 46 1 -0.000000077 0.000000876 -0.000000218 47 1 0.000000100 -0.000000363 -0.000000565 48 1 -0.000000225 0.000001508 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002619 RMS 0.000000723 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 0.000000046 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= 3.77D-11 DEPred=-2.35D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.11655945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -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 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.598203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730729 2.573137 2 9 0 -3.567920 -1.090239 1.752926 3 9 0 -7.014342 -1.105431 -1.411771 4 8 0 -0.869917 0.259132 -1.274018 5 7 0 -2.106319 2.040717 0.703494 6 7 0 1.543505 -1.027865 0.242233 7 7 0 -1.797472 2.734081 -0.414070 8 7 0 -3.462458 3.760845 0.708611 9 7 0 8.630868 0.988166 -1.660710 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890255 -1.574973 0.260689 12 6 0 -1.417056 0.802585 1.005384 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804272 -2.529794 -0.933120 15 6 0 0.472518 -1.397049 0.874957 16 6 0 -3.968321 -0.881656 0.476785 17 6 0 -3.517370 -0.273625 -1.770358 18 6 0 2.644715 -0.978631 1.067316 19 6 0 -5.305811 -1.104439 0.193768 20 6 0 -4.851170 -0.484627 -2.106003 21 6 0 -3.101109 2.664932 1.355278 22 6 0 2.396622 -1.327543 2.372470 23 6 0 -5.725531 -0.896831 -1.112156 24 6 0 3.938131 -0.566812 0.502322 25 6 0 -2.640863 3.753589 -0.366369 26 6 0 5.121914 -0.608970 1.254156 27 6 0 3.997761 -0.117117 -0.824978 28 6 0 6.328521 -0.209930 0.703453 29 6 0 5.199928 0.283609 -1.386363 30 6 0 6.375441 0.240825 -0.624077 31 6 0 7.618774 0.652804 -1.196248 32 1 0 -1.537146 -2.017062 1.025086 33 1 0 -0.355846 1.022715 1.147684 34 1 0 -1.831623 0.413283 1.935274 35 1 0 -0.144036 -2.117000 -1.697069 36 1 0 -1.793254 -2.690961 -1.369767 37 1 0 -0.407313 -3.496442 -0.612095 38 1 0 -1.048430 1.217805 -1.335562 39 1 0 -2.809541 0.040328 -2.529201 40 1 0 -5.992640 -1.428049 0.966585 41 1 0 -5.212710 -0.335070 -3.117059 42 1 0 -3.517964 2.295138 2.281820 43 1 0 3.079461 -1.364548 3.209120 44 1 0 -2.653883 4.514886 -1.134184 45 1 0 5.107757 -0.963772 2.279577 46 1 0 3.082849 -0.086532 -1.406093 47 1 0 7.238773 -0.247411 1.292416 48 1 0 5.236091 0.631634 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083333 3.611159 6.201716 2.934841 0.000000 6 N 2.562674 5.330361 8.716564 3.127296 4.790633 7 N 5.942556 4.738753 6.553853 2.779432 1.350959 8 N 7.164015 4.963339 6.386904 4.786866 2.190430 9 N 9.355745 12.836787 15.786630 9.536557 11.044659 10 C 3.867709 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680096 2.961050 6.388487 2.406320 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917427 14 C 3.915053 4.113990 6.389279 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027071 4.300934 16 C 5.226466 1.353649 3.590956 3.737221 3.472566 17 C 6.256459 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251347 9.972929 4.400743 5.641023 19 C 6.530438 2.334832 2.344533 4.867327 4.515371 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965340 3.804911 6.097999 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146328 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627502 11.131510 5.191810 6.585974 25 C 7.083198 5.367823 6.620442 4.021357 2.089085 26 C 4.708441 8.717431 12.435527 6.561044 7.718252 27 C 4.974111 8.051837 11.071924 4.902804 6.652238 28 C 6.082935 9.990790 13.539131 7.479834 8.729944 29 C 6.292521 9.413701 12.293025 6.070934 7.799755 30 C 6.769716 10.309816 13.480325 7.274474 8.771676 31 C 8.195135 11.699485 14.739943 8.498170 10.005636 32 H 2.771164 2.347934 6.063746 3.303351 4.110103 33 H 3.289638 3.892084 7.444151 2.590747 2.073110 34 H 3.410926 2.304031 6.353721 3.353833 2.059436 35 H 4.378517 4.967865 6.950235 2.520293 5.186508 36 H 4.785725 3.932297 5.456687 3.092695 5.175441 37 H 3.819370 4.623048 7.071721 3.841416 5.939488 38 H 5.213679 4.605829 6.402760 0.977092 2.440095 39 H 6.464820 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869558 3.426807 6.118100 4.878674 2.132741 43 H 2.448618 6.810537 11.104262 6.191320 6.690762 44 H 8.018322 6.370895 7.118892 4.616658 3.130240 45 H 4.440945 8.692567 12.672466 7.060886 7.972069 46 H 4.900068 7.430986 10.148470 3.970048 5.991912 47 H 6.784564 10.849287 14.532725 8.520212 9.639143 48 H 7.115455 9.891057 12.413443 6.222546 8.100061 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943264 2.255401 0.000000 9 N 7.610275 10.646718 12.631309 0.000000 10 C 3.225523 2.977056 4.497120 10.368731 0.000000 11 C 2.494565 4.454917 5.940355 10.045558 1.562417 12 C 3.563406 2.426982 3.608746 10.397272 1.547147 13 C 4.669057 3.428179 4.405811 11.816225 1.535060 14 C 3.024782 5.381844 7.023772 10.095905 2.552082 15 C 1.297555 4.886786 6.489652 8.870035 2.556954 16 C 5.518751 4.310425 4.675731 12.915288 2.578404 17 C 5.498350 3.720733 4.735531 12.214082 2.547520 18 C 1.376899 5.975931 7.738789 6.866181 4.436945 19 C 6.849915 5.235660 5.228193 14.214397 3.868260 20 C 6.833826 4.748451 5.279640 13.569552 3.843523 21 C 6.037222 2.198828 1.322792 12.228941 3.601928 22 C 2.314201 6.469314 7.936557 7.777844 4.815225 23 C 7.395297 5.394487 5.489138 14.490007 4.333707 24 C 2.452437 6.680780 8.575541 5.396151 5.542297 25 C 6.382917 1.324002 1.353016 11.677962 4.126074 26 C 3.742255 7.863642 9.648023 4.833223 6.833445 27 C 2.826972 6.471700 8.546658 4.835884 5.595205 28 C 4.876281 8.714805 10.565527 3.510769 7.929397 29 C 4.212092 7.477552 9.566454 3.513262 6.886468 30 C 5.070274 8.547336 10.533322 2.592311 7.958403 31 C 6.465506 9.675185 11.665424 1.162981 9.275075 32 H 3.328930 4.971146 6.098458 10.937705 2.144467 33 H 2.938070 2.728761 4.164274 9.415375 2.158745 34 H 4.041631 3.302527 3.920523 11.078145 2.193748 35 H 2.791935 5.283269 7.165772 9.308185 2.826725 36 H 4.061821 5.508580 6.980809 11.058161 2.766534 37 H 3.260283 6.386797 7.984134 10.143965 3.501833 38 H 3.774996 1.925956 4.058723 9.687480 1.934129 39 H 5.269809 3.571325 4.975136 11.512411 2.705360 40 H 7.581445 6.068687 5.778667 15.052832 4.731482 41 H 7.577021 5.328197 5.871597 13.982723 4.713250 42 H 6.389110 3.228093 2.150898 12.839230 4.010019 43 H 3.357817 7.328761 8.678647 7.750395 5.835049 44 H 7.087642 2.103157 2.149015 11.834719 4.960985 45 H 4.105944 8.283239 9.911535 5.634557 7.129679 46 H 2.443904 5.723417 7.881328 5.656882 4.807910 47 H 5.843635 9.667218 11.442171 3.490778 8.910939 48 H 4.841596 7.608434 9.757210 3.495431 7.210191 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488343 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435600 5.908067 4.278243 2.220476 19 C 4.441059 4.406572 2.451568 4.854417 5.825695 20 C 4.741195 4.809447 2.442182 4.683561 6.169302 21 C 4.905383 2.535113 3.622744 6.123512 5.431501 22 C 3.914640 4.577173 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550347 7.042418 5.329557 3.583102 25 C 5.643704 3.476757 4.235509 6.570782 6.145169 26 C 6.169790 6.694214 8.339657 6.602531 4.730934 27 C 5.215047 5.789328 7.050707 5.375149 4.117686 28 C 7.360035 7.817308 9.441143 7.677035 5.977577 29 C 6.577039 7.055089 8.319630 6.646133 5.503325 30 C 7.541239 7.980835 9.438555 7.701956 6.306682 31 C 8.915674 9.301390 10.737043 9.008101 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141396 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177058 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441906 37 H 2.164955 4.702920 4.016810 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942292 40 H 5.153077 5.090501 3.427544 5.633994 6.465882 41 H 5.624069 5.718022 3.427586 5.387089 7.027503 42 H 5.095840 2.875903 3.927140 6.401558 5.615644 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035289 7.286220 6.982980 45 H 6.358115 6.878719 8.610583 6.908396 4.862728 46 H 4.558418 5.182171 6.200707 4.615511 3.706005 47 H 8.301083 8.724004 10.427180 8.651754 6.875910 48 H 7.039284 7.482051 8.566483 6.976502 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820609 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755276 4.310219 6.809769 4.518625 4.996288 22 C 6.656195 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799713 1.470285 9.264702 9.168529 25 C 4.894748 4.354067 7.237865 5.569213 5.086674 26 C 9.127487 9.159550 2.511588 10.493205 10.524662 27 C 8.107870 7.575977 2.480669 9.411115 8.948724 28 C 10.321218 10.152111 3.780704 11.679794 11.530567 29 C 9.427935 8.743526 3.760706 10.714198 10.106070 30 C 10.462565 9.972278 4.273898 11.786868 11.347210 31 C 11.807386 11.189351 5.703207 13.117353 12.554716 32 H 2.738684 3.843874 4.309069 3.965704 4.809868 33 H 4.138443 4.493407 3.607659 5.471462 5.750347 34 H 2.893015 4.128595 4.767428 4.172086 5.124043 35 H 4.569121 3.844839 4.088379 5.589674 4.998897 36 H 3.378498 2.996091 5.344812 4.159296 3.841979 37 H 4.550114 4.626076 4.298217 5.510569 5.572311 38 H 4.027170 2.917031 4.923157 5.084974 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681440 4.797780 7.083162 4.371897 5.362604 43 H 7.574303 8.336875 2.219293 8.914751 9.587476 44 H 5.783221 4.907154 7.943580 6.353975 5.546858 45 H 9.253755 9.553591 2.745246 10.621336 10.892342 46 H 7.341420 6.612910 2.665625 8.600308 7.974773 47 H 11.254620 11.183732 4.657330 12.621731 12.560741 48 H 9.765445 8.823602 4.628496 10.997387 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065765 8.848587 0.000000 24 C 7.792471 2.540160 9.803153 0.000000 25 C 2.088318 7.661292 5.630078 7.918564 0.000000 26 C 8.851370 3.032191 11.106275 1.402987 9.050897 27 C 7.930149 3.775242 9.758731 1.402679 7.698313 28 C 9.879657 4.415258 12.209358 2.425239 9.864271 29 C 9.060602 4.958141 10.992465 2.425382 8.634765 30 C 9.979937 5.222075 12.164128 2.803843 9.679859 31 C 11.201555 6.627850 13.434244 4.233171 10.750057 32 H 4.947329 4.214903 4.833765 5.688160 6.037777 33 H 3.205689 3.820981 6.133926 4.623995 3.869281 34 H 2.649134 4.593438 5.115246 6.025280 4.136432 35 H 6.397498 4.862030 5.743171 4.889222 6.516803 36 H 6.149954 5.780857 4.329904 6.392612 6.577041 37 H 7.006399 4.633984 5.940663 5.357942 7.590262 38 H 3.680800 5.665393 5.137788 5.606110 3.147281 39 H 4.697099 7.280218 3.374801 7.422252 4.300535 40 H 5.026383 8.506840 2.162106 9.978851 6.313521 41 H 5.784520 9.435140 2.144341 9.843348 5.558581 42 H 1.081200 6.936452 5.155685 8.182342 3.147902 43 H 7.607422 1.080565 9.819371 2.949653 8.467677 44 H 3.133651 8.481639 6.222715 8.482715 1.081334 45 H 9.022599 2.737007 11.352024 2.164310 9.449637 46 H 7.310065 4.035908 8.850454 2.145746 6.970540 47 H 10.742385 5.077364 13.201396 3.408886 10.787343 48 H 9.372593 5.899550 11.143893 3.409092 8.716822 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137403 8.076997 7.516405 8.392069 33 H 5.716606 4.913706 6.811572 6.150959 7.004335 34 H 7.061203 6.471633 8.276094 7.777712 8.598600 35 H 6.222066 4.681299 7.161942 5.866636 7.015286 36 H 7.683697 6.360606 8.741680 7.599535 8.710855 37 H 6.510970 5.556063 7.609421 6.806573 7.744228 38 H 6.936634 5.244688 7.785590 6.318013 7.521607 39 H 8.811546 7.019154 9.696228 8.094248 9.382622 40 H 11.148403 10.234078 12.384024 11.564589 12.581128 41 H 11.224392 9.493888 12.157795 10.573604 11.867260 42 H 9.172645 8.482764 10.282017 9.669719 10.513986 43 H 2.926499 4.321262 4.262382 5.322713 5.304159 44 H 9.613588 8.111438 10.314280 8.924665 10.002825 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320181 3.263548 0.000000 34 H 9.958604 2.611845 1.780343 0.000000 35 H 8.257352 3.059554 4.242087 4.737531 0.000000 36 H 9.989852 2.501010 4.711167 4.534434 1.776647 37 H 9.054036 2.479002 4.849975 4.878903 1.774639 38 H 8.686718 4.034336 2.585391 3.458181 3.474125 39 H 10.530985 4.299395 4.528266 4.585516 3.528657 40 H 13.938378 4.494640 6.149186 4.652196 6.463426 41 H 13.012009 5.787593 6.604600 6.125181 5.557256 42 H 11.782239 4.908980 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663676 5.376068 5.918430 44 H 10.974835 6.969641 4.762683 5.188529 7.113233 45 H 4.582564 6.843822 5.922691 7.083066 6.687674 46 H 4.600573 5.566141 4.424571 5.963772 3.823645 47 H 2.673619 8.956555 7.701454 9.117119 8.181580 48 H 2.675608 8.044558 6.641040 8.301233 6.083894 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136409 4.685588 2.431612 0.000000 40 H 4.968735 6.161685 6.061818 4.950633 0.000000 41 H 4.505100 6.273831 4.788150 2.502343 4.298725 42 H 6.416377 7.182847 4.510510 5.360220 4.660042 43 H 6.816812 5.595020 6.660493 8.341603 9.345374 44 H 7.260882 8.336728 3.672707 4.689560 7.132952 45 H 7.995301 6.722513 7.465062 9.317519 11.187418 46 H 5.528178 4.943597 4.332867 5.999810 9.475957 47 H 9.728086 8.523262 8.816510 10.754355 13.287978 48 H 7.844763 7.220347 6.403151 8.068163 11.905898 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480480 7.601263 0.000000 44 H 5.831077 4.164493 9.289955 0.000000 45 H 11.663232 9.220822 2.266861 10.095173 0.000000 46 H 8.473811 7.927407 4.788896 7.359149 4.295808 47 H 13.209488 11.097335 4.713982 11.244220 2.455380 48 H 10.516996 10.071991 6.344097 8.886366 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703366687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2313 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1624 761. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000346 -0.000001537 -0.000000974 2 9 0.000000201 -0.000001086 -0.000000365 3 9 -0.000000026 0.000000432 -0.000000037 4 8 -0.000000167 0.000000721 0.000000247 5 7 0.000000084 -0.000000580 0.000001056 6 7 0.000000062 -0.000000251 -0.000000593 7 7 -0.000000246 0.000000068 0.000001594 8 7 -0.000000178 -0.000000459 0.000002067 9 7 -0.000000135 0.000001302 -0.000000042 10 6 0.000000071 0.000000051 -0.000000035 11 6 0.000000089 -0.000000107 -0.000000674 12 6 -0.000000032 -0.000000554 0.000000541 13 6 -0.000000006 0.000000082 0.000000225 14 6 0.000000070 0.000000471 -0.000001187 15 6 0.000000042 -0.000000310 -0.000000804 16 6 0.000000129 -0.000000495 -0.000000043 17 6 -0.000000179 0.000000776 0.000000027 18 6 0.000000209 -0.000000454 -0.000000582 19 6 0.000000050 -0.000000345 -0.000000186 20 6 -0.000000128 0.000000883 0.000000113 21 6 0.000000006 -0.000000756 0.000001817 22 6 0.000000225 -0.000001024 -0.000000861 23 6 -0.000000116 0.000000296 -0.000000063 24 6 0.000000022 -0.000000128 -0.000000552 25 6 -0.000000114 0.000000026 0.000002443 26 6 0.000000053 -0.000000459 -0.000000673 27 6 -0.000000067 0.000000604 -0.000000182 28 6 0.000000101 -0.000000102 -0.000000522 29 6 -0.000000149 0.000001000 -0.000000190 30 6 -0.000000073 0.000000592 -0.000000219 31 6 -0.000000073 0.000001007 -0.000000167 32 1 0.000000095 -0.000000657 -0.000000914 33 1 0.000000012 -0.000000614 0.000000619 34 1 0.000000092 -0.000001150 0.000000437 35 1 -0.000000017 0.000000902 -0.000001071 36 1 -0.000000004 0.000000633 -0.000001271 37 1 0.000000125 0.000000301 -0.000001785 38 1 -0.000000086 0.000000619 0.000000755 39 1 -0.000000173 0.000001214 0.000000273 40 1 0.000000129 -0.000000800 -0.000000291 41 1 -0.000000202 0.000001409 0.000000263 42 1 -0.000000024 -0.000001469 0.000001649 43 1 0.000000276 -0.000001544 -0.000000897 44 1 -0.000000288 0.000000406 0.000002687 45 1 0.000000199 -0.000000998 -0.000000828 46 1 -0.000000115 0.000000900 -0.000000212 47 1 0.000000099 -0.000000361 -0.000000620 48 1 -0.000000186 0.000001547 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002687 RMS 0.000000725 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 0.000000047 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= 4.96D-11 DEPred=-1.60D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.71506316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 0.00000 0.00000 0.00001 0.00001 -3.13464 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04041 0.00000 0.00000 0.00005 0.00005 -3.04037 D90 0.10192 0.00000 0.00000 0.00005 0.00005 0.10197 D91 0.10656 0.00000 0.00000 0.00006 0.00006 0.10662 D92 -3.03429 0.00000 0.00000 0.00006 0.00006 -3.03423 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13602 D102 0.01369 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 -0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000043 0.000004 NO Predicted change in Energy=-1.897283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730758 2.573137 2 9 0 -3.567914 -1.090228 1.752936 3 9 0 -7.014352 -1.105425 -1.411745 4 8 0 -0.869918 0.259103 -1.274032 5 7 0 -2.106297 2.040717 0.703466 6 7 0 1.543498 -1.027876 0.242236 7 7 0 -1.797446 2.734066 -0.414106 8 7 0 -3.462409 3.760867 0.708575 9 7 0 8.630844 0.988235 -1.660687 10 6 0 -1.555183 -0.221023 -0.146507 11 6 0 -0.890262 -1.574986 0.260694 12 6 0 -1.417045 0.802582 1.005367 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804283 -2.529817 -0.933108 15 6 0 0.472513 -1.397065 0.874960 16 6 0 -3.968320 -0.881653 0.476795 17 6 0 -3.517377 -0.273640 -1.770355 18 6 0 2.644709 -0.978644 1.067318 19 6 0 -5.305813 -1.104430 0.193785 20 6 0 -4.851179 -0.484638 -2.105992 21 6 0 -3.101072 2.664955 1.355251 22 6 0 2.396620 -1.327563 2.372470 23 6 0 -5.725538 -0.896830 -1.112138 24 6 0 3.938122 -0.566814 0.502326 25 6 0 -2.640819 3.753588 -0.366410 26 6 0 5.121916 -0.609029 1.254140 27 6 0 3.997738 -0.117048 -0.824950 28 6 0 6.328519 -0.209971 0.703441 29 6 0 5.199902 0.283697 -1.386330 30 6 0 6.375425 0.240858 -0.624063 31 6 0 7.618754 0.652858 -1.196230 32 1 0 -1.537155 -2.017065 1.025094 33 1 0 -0.355833 1.022704 1.147665 34 1 0 -1.831615 0.413292 1.935261 35 1 0 -0.144045 -2.117032 -1.697059 36 1 0 -1.793266 -2.690982 -1.369753 37 1 0 -0.407329 -3.496465 -0.612075 38 1 0 -1.048420 1.217778 -1.335583 39 1 0 -2.809549 0.040303 -2.529204 40 1 0 -5.992640 -1.428030 0.966608 41 1 0 -5.212723 -0.335087 -3.117048 42 1 0 -3.517928 2.295176 2.281799 43 1 0 3.079459 -1.364565 3.209120 44 1 0 -2.653832 4.514877 -1.134232 45 1 0 5.107770 -0.963892 2.279540 46 1 0 3.082818 -0.086420 -1.406050 47 1 0 7.238780 -0.247495 1.292389 48 1 0 5.236053 0.631779 -2.413263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622019 4.273455 6.295631 0.000000 5 N 5.083353 3.611167 6.201721 2.934839 0.000000 6 N 2.562673 5.330351 8.716563 3.127293 4.790616 7 N 5.942574 4.738760 6.553860 2.779428 1.350959 8 N 7.164034 4.963360 6.386928 4.786866 2.190430 9 N 9.355743 12.836765 15.786626 9.536541 11.044597 10 C 3.867719 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840325 12 C 3.680115 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917429 14 C 3.915044 4.113989 6.389283 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300932 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256465 3.617036 3.612382 2.745759 3.669767 18 C 2.539317 6.251337 9.972928 4.400744 5.641009 19 C 6.530436 2.334832 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965360 3.804929 6.098015 4.204676 1.343158 22 C 1.713465 6.001318 10.145739 5.146335 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627488 11.131508 5.191805 6.585946 25 C 7.083215 5.367837 6.620462 4.021355 2.089085 26 C 4.708440 8.717425 12.435527 6.561050 7.718254 27 C 4.974109 8.051812 11.071917 4.902778 6.652161 28 C 6.082935 9.990780 13.539131 7.479835 8.729932 29 C 6.292519 9.413674 12.293018 6.070908 7.799673 30 C 6.769715 10.309797 13.480321 7.274461 8.771626 31 C 8.195133 11.699465 14.739939 8.498155 10.005579 32 H 2.771163 2.347928 6.063741 3.303352 4.110105 33 H 3.289657 3.892082 7.444151 2.590751 2.073110 34 H 3.410946 2.304029 6.353716 3.353834 2.059437 35 H 4.378509 4.967864 6.950242 2.520290 5.186505 36 H 4.785718 3.932299 5.456692 3.092691 5.175442 37 H 3.819355 4.623045 7.071724 3.841415 5.939488 38 H 5.213692 4.605832 6.402766 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320668 3.866054 40 H 6.931583 2.571326 2.608550 5.840306 5.215853 41 H 8.354731 5.195418 2.597564 4.754969 5.467235 42 H 5.869579 3.426828 6.118115 4.878677 2.132741 43 H 2.448619 6.810529 11.104259 6.191327 6.690763 44 H 8.018338 6.370909 7.118915 4.616655 3.130240 45 H 4.440945 8.692570 12.672468 7.060902 7.972103 46 H 4.900065 7.430953 10.148460 3.970004 5.991801 47 H 6.784565 10.849283 14.532726 8.520219 9.639149 48 H 7.115453 9.891024 12.413434 6.222509 8.099951 6 7 8 9 10 6 N 0.000000 7 N 5.073943 0.000000 8 N 6.943244 2.255401 0.000000 9 N 7.610275 10.646648 12.631218 0.000000 10 C 3.225516 2.977054 4.497124 10.368712 0.000000 11 C 2.494566 4.454914 5.940358 10.045560 1.562417 12 C 3.563392 2.426982 3.608746 10.397230 1.547147 13 C 4.669053 3.428182 4.405824 11.816212 1.535060 14 C 3.024787 5.381840 7.023778 10.095925 2.552081 15 C 1.297555 4.886783 6.489650 8.870035 2.556955 16 C 5.518745 4.310431 4.675752 12.915272 2.578405 17 C 5.498350 3.720735 4.735542 12.214075 2.547520 18 C 1.376899 5.975916 7.738770 6.866181 4.436942 19 C 6.849910 5.235668 5.228218 14.214385 3.868260 20 C 6.833827 4.748455 5.279657 13.569547 3.843523 21 C 6.037204 2.198828 1.322792 12.228865 3.601933 22 C 2.314201 6.469314 7.936554 7.777843 4.815228 23 C 7.395295 5.394494 5.489161 14.490000 4.333708 24 C 2.452437 6.680748 8.575502 5.396151 5.542288 25 C 6.382896 1.324001 1.353016 11.677874 4.126075 26 C 3.742252 7.863643 9.648018 4.833224 6.833447 27 C 2.826975 6.471615 8.546562 4.835885 5.595179 28 C 4.876280 8.714790 10.565503 3.510769 7.929394 29 C 4.212094 7.477460 9.566346 3.513262 6.886441 30 C 5.070274 8.547279 10.533250 2.592311 7.958388 31 C 6.465507 9.675121 11.665341 1.162981 9.275058 32 H 3.328932 4.971146 6.098466 10.937708 2.144468 33 H 2.938051 2.728761 4.164270 9.415328 2.158745 34 H 4.041620 3.302527 3.920523 11.078107 2.193748 35 H 2.791941 5.283262 7.165774 9.308206 2.826724 36 H 4.061826 5.508577 6.980819 11.058180 2.766534 37 H 3.260292 6.386793 7.984140 10.143998 3.501833 38 H 3.774985 1.925951 4.058722 9.687442 1.934130 39 H 5.269811 3.571323 4.975141 11.512407 2.705360 40 H 7.581440 6.068696 5.778694 15.052818 4.731482 41 H 7.577023 5.328200 5.871612 13.982723 4.713250 42 H 6.389094 3.228093 2.150899 12.839157 4.010025 43 H 3.357817 7.328761 8.678641 7.750392 5.835051 44 H 7.087620 2.103157 2.149015 11.834622 4.960986 45 H 4.105939 8.283273 9.911571 5.634558 7.129691 46 H 2.443909 5.723292 7.881196 5.656883 4.807870 47 H 5.843633 9.667223 11.442169 3.490778 8.910942 48 H 4.841600 7.608308 9.757065 3.495431 7.210155 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836066 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435589 5.908064 4.278246 2.220476 19 C 4.441057 4.406572 2.451568 4.854419 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905388 2.535113 3.622754 6.123519 5.431500 22 C 3.914640 4.577175 6.193039 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550326 7.042411 5.329565 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145166 26 C 6.169788 6.694217 8.339658 6.602523 4.730933 27 C 5.215050 5.789271 7.050689 5.375180 4.117687 28 C 7.360033 7.817301 9.441141 7.677034 5.977577 29 C 6.577042 7.055030 8.319611 6.646165 5.503326 30 C 7.541239 7.980800 9.438544 7.701971 6.306682 31 C 8.915675 9.301350 10.737030 9.008119 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764700 1.090007 2.830959 4.236135 3.116190 35 H 2.164129 4.177055 3.549555 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751847 3.874704 2.129061 3.629619 4.942296 40 H 5.153075 5.090501 3.427544 5.633996 6.465877 41 H 5.624070 5.718021 3.427586 5.387094 7.027505 42 H 5.095846 2.875904 3.927151 6.401566 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358109 6.878747 8.610591 6.908372 4.862724 46 H 4.558423 5.182087 6.200679 4.615562 3.706007 47 H 8.301081 8.724010 10.427182 8.651745 6.875909 48 H 7.039289 7.481974 8.566457 6.976547 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820611 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755293 4.310228 6.809752 4.518644 4.996300 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264695 9.168528 25 C 4.894763 4.354077 7.237846 5.569232 5.086689 26 C 9.127485 9.159554 2.511587 10.493203 10.524666 27 C 8.107851 7.575966 2.480669 9.411100 8.948717 28 C 10.321213 10.152113 3.780704 11.679790 11.530569 29 C 9.427915 8.743515 3.760706 10.714182 10.106062 30 C 10.462552 9.972273 4.273898 11.786857 11.347207 31 C 11.807372 11.189344 5.703207 13.117341 12.554712 32 H 2.738679 3.843872 4.309070 3.965698 4.809864 33 H 4.138443 4.493408 3.607645 5.471461 5.750348 34 H 2.893011 4.128590 4.767420 4.172082 5.124038 35 H 4.569123 3.844845 4.088382 5.589678 4.998905 36 H 3.378502 2.996095 5.344814 4.159301 3.841983 37 H 4.550114 4.626079 4.298223 5.510570 5.572315 38 H 4.027175 2.917037 4.923150 5.084979 4.237067 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681458 4.797788 7.083146 4.371917 5.362615 43 H 7.574299 8.336878 2.219292 8.914746 9.587477 44 H 5.783236 4.907164 7.943560 6.353995 5.546874 45 H 9.253760 9.553599 2.745244 10.621338 10.892348 46 H 7.341393 6.612892 2.665625 8.600287 7.974761 47 H 11.254619 11.183738 4.657330 12.621730 12.560746 48 H 9.765419 8.823585 4.628496 10.997366 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065781 8.848586 0.000000 24 C 7.792437 2.540159 9.803149 0.000000 25 C 2.088318 7.661289 5.630096 7.918526 0.000000 26 C 8.851368 3.032193 11.106275 1.402987 9.050893 27 C 7.930064 3.775239 9.758721 1.402678 7.698216 28 C 9.879638 4.415258 12.209357 2.425239 9.864249 29 C 9.060509 4.958138 10.992455 2.425382 8.634657 30 C 9.979876 5.222074 12.164122 2.803842 9.679789 31 C 11.201485 6.627848 13.434237 4.233171 10.749976 32 H 4.947338 4.214904 4.833761 5.688161 6.037781 33 H 3.205685 3.820982 6.133926 4.623969 3.869278 34 H 2.649135 4.593441 5.115241 6.025262 4.136433 35 H 6.397500 4.862028 5.743178 4.889230 6.516801 36 H 6.149965 5.780855 4.329909 6.392619 6.577045 37 H 7.006405 4.633980 5.940666 5.357956 7.590263 38 H 3.680800 5.665397 5.137794 5.606093 3.147279 39 H 4.697102 7.280224 3.374801 7.422253 4.300538 40 H 5.026404 8.506834 2.162106 9.978843 6.313541 41 H 5.784529 9.435143 2.144341 9.843350 5.558594 42 H 1.081201 6.936450 5.155701 8.182310 3.147903 43 H 7.607419 1.080565 9.819370 2.949652 8.467673 44 H 3.133651 8.481635 6.222736 8.482675 1.081334 45 H 9.022634 2.737011 11.352028 2.164309 9.449672 46 H 7.309948 4.035904 8.850440 2.145745 6.970404 47 H 10.742386 5.077365 13.201398 3.408886 10.787342 48 H 9.372468 5.899546 11.143880 3.409092 8.716675 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137407 8.076997 7.516409 8.392071 33 H 5.716609 4.913637 6.811563 6.150891 7.004295 34 H 7.061208 6.471583 8.276088 7.777660 8.598569 35 H 6.222057 4.681333 7.161940 5.866671 7.015302 36 H 7.683689 6.360635 8.741679 7.599564 8.710870 37 H 6.510960 5.556113 7.609421 6.806624 7.744255 38 H 6.936637 5.244637 7.785584 6.317959 7.521576 39 H 8.811553 7.019145 9.696233 8.094239 9.382619 40 H 11.148399 10.234062 12.384018 11.564572 12.581116 41 H 11.224397 9.493885 12.157799 10.573601 11.867261 42 H 9.172643 8.482685 10.281999 9.669632 10.513928 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613583 8.111336 10.314256 8.924549 10.002749 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320136 3.263548 0.000000 34 H 9.958569 2.611847 1.780343 0.000000 35 H 8.257371 3.059553 4.242082 4.737529 0.000000 36 H 9.989869 2.501010 4.711165 4.534436 1.776647 37 H 9.054067 2.479002 4.849971 4.878904 1.774639 38 H 8.686683 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299394 4.528267 4.585512 3.528665 40 H 13.938365 4.494634 6.149185 4.652191 6.463429 41 H 13.012010 5.787589 6.604601 6.125176 5.557265 42 H 11.782172 4.908991 3.592254 2.550534 6.832421 43 H 6.639451 5.148675 4.663677 5.376071 5.918428 44 H 10.974747 6.969643 4.762681 5.188528 7.113229 45 H 4.582564 6.843817 5.922724 7.083095 6.687648 46 H 4.600573 5.566148 4.424471 5.963700 3.823705 47 H 2.673619 8.956553 7.701460 9.117126 8.181569 48 H 2.675608 8.044565 6.640951 8.301165 6.083944 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136411 4.685592 2.431616 0.000000 40 H 4.968740 6.161685 6.061823 4.950633 0.000000 41 H 4.505105 6.273835 4.788156 2.502344 4.298725 42 H 6.416390 7.182856 4.510510 5.360223 4.660063 43 H 6.816811 5.595017 6.660496 8.341609 9.345367 44 H 7.260885 8.336727 3.672704 4.689563 7.132974 45 H 7.995278 6.722476 7.465083 9.317530 11.187418 46 H 5.528223 4.943675 4.332785 5.999794 9.475936 47 H 9.728077 8.523249 8.816515 10.754363 13.287975 48 H 7.844806 7.220418 6.403077 8.068148 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480483 7.601259 0.000000 44 H 5.831092 4.164493 9.289950 0.000000 45 H 11.663239 9.220856 2.266871 10.095207 0.000000 46 H 8.473804 7.927299 4.788890 7.359006 4.295808 47 H 13.209494 11.097336 4.713985 11.244218 2.455381 48 H 10.516990 10.071876 6.344090 8.886206 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708097963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000160 -0.000001107 -0.000000847 2 9 0.000000142 -0.000001140 -0.000000171 3 9 -0.000000064 0.000000405 -0.000000055 4 8 -0.000000035 0.000000525 0.000000259 5 7 -0.000000151 -0.000000374 0.000001486 6 7 0.000000033 0.000000146 -0.000000595 7 7 -0.000000067 0.000000227 0.000001716 8 7 -0.000000040 -0.000000617 0.000002558 9 7 -0.000000205 0.000001257 -0.000000022 10 6 -0.000000067 -0.000000058 0.000000115 11 6 0.000000098 -0.000000286 -0.000000781 12 6 0.000000103 -0.000000692 0.000000623 13 6 0.000000002 0.000000121 -0.000000182 14 6 0.000000020 0.000000434 -0.000001297 15 6 0.000000222 -0.000000630 -0.000000699 16 6 0.000000017 -0.000000396 -0.000000239 17 6 -0.000000071 0.000000773 0.000000249 18 6 0.000000060 -0.000000433 -0.000000718 19 6 0.000000034 -0.000000377 -0.000000178 20 6 -0.000000128 0.000000897 0.000000155 21 6 -0.000000120 -0.000000989 0.000001552 22 6 0.000000219 -0.000001342 -0.000000831 23 6 0.000000039 0.000000334 0.000000046 24 6 0.000000083 -0.000000056 -0.000000509 25 6 -0.000000326 0.000000052 0.000002004 26 6 0.000000160 -0.000000419 -0.000000612 27 6 -0.000000038 0.000000633 -0.000000404 28 6 0.000000004 -0.000000080 -0.000000493 29 6 -0.000000102 0.000000948 -0.000000147 30 6 -0.000000050 0.000000651 -0.000000318 31 6 -0.000000137 0.000000974 -0.000000129 32 1 0.000000238 -0.000000593 -0.000000917 33 1 0.000000049 -0.000000667 0.000000620 34 1 0.000000132 -0.000001100 0.000000368 35 1 -0.000000030 0.000000878 -0.000001074 36 1 0.000000053 0.000000641 -0.000001251 37 1 0.000000111 0.000000294 -0.000001795 38 1 -0.000000238 0.000000699 0.000000787 39 1 -0.000000191 0.000001209 0.000000264 40 1 0.000000144 -0.000000808 -0.000000280 41 1 -0.000000210 0.000001414 0.000000218 42 1 0.000000127 -0.000001313 0.000001409 43 1 0.000000302 -0.000001620 -0.000000895 44 1 -0.000000304 0.000000545 0.000002613 45 1 0.000000213 -0.000000979 -0.000000819 46 1 -0.000000078 0.000000876 -0.000000219 47 1 0.000000106 -0.000000365 -0.000000563 48 1 -0.000000221 0.000001505 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002613 RMS 0.000000724 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 0.000000049 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= -6.37D-11 DEPred=-1.90D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.15225636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11002 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 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0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000039 0.000004 NO Predicted change in Energy=-1.734985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730727 2.573138 2 9 0 -3.567920 -1.090238 1.752927 3 9 0 -7.014342 -1.105432 -1.411771 4 8 0 -0.869917 0.259130 -1.274019 5 7 0 -2.106318 2.040717 0.703493 6 7 0 1.543505 -1.027864 0.242234 7 7 0 -1.797472 2.734081 -0.414072 8 7 0 -3.462458 3.760846 0.708608 9 7 0 8.630867 0.988167 -1.660710 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890255 -1.574973 0.260690 12 6 0 -1.417056 0.802585 1.005383 13 6 0 -3.035682 -0.462139 -0.472678 14 6 0 -0.804272 -2.529795 -0.933118 15 6 0 0.472518 -1.397049 0.874958 16 6 0 -3.968321 -0.881656 0.476785 17 6 0 -3.517370 -0.273626 -1.770358 18 6 0 2.644714 -0.978630 1.067317 19 6 0 -5.305811 -1.104439 0.193768 20 6 0 -4.851169 -0.484628 -2.106003 21 6 0 -3.101109 2.664932 1.355276 22 6 0 2.396622 -1.327542 2.372470 23 6 0 -5.725531 -0.896832 -1.112155 24 6 0 3.938131 -0.566812 0.502322 25 6 0 -2.640863 3.753589 -0.366372 26 6 0 5.121915 -0.608977 1.254154 27 6 0 3.997759 -0.117110 -0.824975 28 6 0 6.328522 -0.209937 0.703451 29 6 0 5.199927 0.283617 -1.386360 30 6 0 6.375441 0.240826 -0.624076 31 6 0 7.618774 0.652805 -1.196248 32 1 0 -1.537146 -2.017061 1.025087 33 1 0 -0.355846 1.022716 1.147683 34 1 0 -1.831623 0.413284 1.935273 35 1 0 -0.144036 -2.117002 -1.697068 36 1 0 -1.793254 -2.690962 -1.369765 37 1 0 -0.407313 -3.496443 -0.612092 38 1 0 -1.048430 1.217804 -1.335563 39 1 0 -2.809540 0.040326 -2.529201 40 1 0 -5.992640 -1.428048 0.966586 41 1 0 -5.212710 -0.335072 -3.117059 42 1 0 -3.517963 2.295140 2.281818 43 1 0 3.079461 -1.364548 3.209121 44 1 0 -2.653882 4.514885 -1.134187 45 1 0 5.107759 -0.963786 2.279573 46 1 0 3.082846 -0.086519 -1.406088 47 1 0 7.238775 -0.247423 1.292412 48 1 0 5.236088 0.631647 -2.413310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083333 3.611159 6.201716 2.934841 0.000000 6 N 2.562674 5.330361 8.716564 3.127296 4.790632 7 N 5.942556 4.738753 6.553853 2.779433 1.350959 8 N 7.164014 4.963339 6.386904 4.786866 2.190430 9 N 9.355745 12.836787 15.786630 9.536557 11.044658 10 C 3.867709 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680096 2.961050 6.388487 2.406320 1.448859 13 C 5.016751 2.372994 4.138291 2.419280 2.917427 14 C 3.915053 4.113990 6.389279 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027071 4.300934 16 C 5.226466 1.353649 3.590956 3.737220 3.472566 17 C 6.256459 3.617036 3.612382 2.745758 3.669767 18 C 2.539318 6.251347 9.972929 4.400743 5.641023 19 C 6.530438 2.334832 2.344533 4.867327 4.515371 20 C 7.399078 4.111548 2.355137 4.134700 4.669565 21 C 5.965340 3.804911 6.097999 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146328 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627502 11.131510 5.191810 6.585973 25 C 7.083198 5.367822 6.620442 4.021357 2.089085 26 C 4.708441 8.717432 12.435527 6.561045 7.718255 27 C 4.974111 8.051836 11.071923 4.902802 6.652233 28 C 6.082935 9.990791 13.539131 7.479835 8.729947 29 C 6.292521 9.413700 12.293025 6.070932 7.799750 30 C 6.769716 10.309816 13.480325 7.274474 8.771675 31 C 8.195134 11.699485 14.739943 8.498170 10.005635 32 H 2.771163 2.347934 6.063746 3.303351 4.110103 33 H 3.289638 3.892084 7.444151 2.590748 2.073110 34 H 3.410925 2.304031 6.353721 3.353833 2.059436 35 H 4.378517 4.967865 6.950235 2.520293 5.186508 36 H 4.785724 3.932298 5.456687 3.092695 5.175442 37 H 3.819370 4.623048 7.071722 3.841416 5.939489 38 H 5.213679 4.605829 6.402760 0.977092 2.440095 39 H 6.464820 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754968 5.467235 42 H 5.869558 3.426807 6.118100 4.878674 2.132741 43 H 2.448618 6.810538 11.104262 6.191321 6.690763 44 H 8.018322 6.370895 7.118892 4.616658 3.130240 45 H 4.440945 8.692569 12.672467 7.060888 7.972075 46 H 4.900068 7.430984 10.148469 3.970044 5.991902 47 H 6.784564 10.849289 14.532725 8.520214 9.639148 48 H 7.115455 9.891055 12.413442 6.222543 8.100054 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943263 2.255401 0.000000 9 N 7.610275 10.646717 12.631307 0.000000 10 C 3.225522 2.977056 4.497120 10.368730 0.000000 11 C 2.494565 4.454917 5.940355 10.045558 1.562417 12 C 3.563406 2.426982 3.608746 10.397272 1.547147 13 C 4.669057 3.428180 4.405811 11.816225 1.535060 14 C 3.024782 5.381844 7.023773 10.095905 2.552082 15 C 1.297555 4.886786 6.489652 8.870035 2.556954 16 C 5.518751 4.310425 4.675731 12.915288 2.578405 17 C 5.498350 3.720734 4.735531 12.214082 2.547520 18 C 1.376899 5.975931 7.738789 6.866181 4.436945 19 C 6.849915 5.235661 5.228193 14.214397 3.868260 20 C 6.833826 4.748451 5.279641 13.569551 3.843523 21 C 6.037221 2.198828 1.322792 12.228940 3.601928 22 C 2.314201 6.469314 7.936558 7.777844 4.815225 23 C 7.395297 5.394487 5.489138 14.490007 4.333707 24 C 2.452437 6.680779 8.575540 5.396151 5.542296 25 C 6.382916 1.324002 1.353016 11.677961 4.126074 26 C 3.742254 7.863646 9.648027 4.833223 6.833446 27 C 2.826973 6.471695 8.546652 4.835884 5.595203 28 C 4.876281 8.714808 10.565530 3.510769 7.929398 29 C 4.212092 7.477547 9.566448 3.513262 6.886466 30 C 5.070274 8.547334 10.533320 2.592311 7.958403 31 C 6.465506 9.675184 11.665423 1.162981 9.275075 32 H 3.328930 4.971146 6.098458 10.937705 2.144467 33 H 2.938069 2.728761 4.164274 9.415374 2.158745 34 H 4.041630 3.302527 3.920523 11.078144 2.193748 35 H 2.791936 5.283269 7.165772 9.308186 2.826725 36 H 4.061821 5.508580 6.980810 11.058162 2.766534 37 H 3.260283 6.386797 7.984134 10.143965 3.501833 38 H 3.774996 1.925956 4.058723 9.687479 1.934129 39 H 5.269808 3.571326 4.975136 11.512411 2.705360 40 H 7.581445 6.068687 5.778667 15.052832 4.731482 41 H 7.577020 5.328197 5.871597 13.982723 4.713250 42 H 6.389109 3.228093 2.150898 12.839229 4.010019 43 H 3.357817 7.328762 8.678647 7.750395 5.835049 44 H 7.087641 2.103157 2.149015 11.834718 4.960985 45 H 4.105943 8.283245 9.911543 5.634557 7.129681 46 H 2.443904 5.723407 7.881317 5.656882 4.807907 47 H 5.843634 9.667223 11.442177 3.490778 8.910941 48 H 4.841597 7.608426 9.757200 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486453 0.000000 16 C 3.162574 3.102424 1.395453 3.836065 4.488343 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435599 5.908066 4.278243 2.220476 19 C 4.441060 4.406572 2.451568 4.854417 5.825695 20 C 4.741195 4.809447 2.442182 4.683561 6.169302 21 C 4.905383 2.535113 3.622744 6.123513 5.431501 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938429 5.550346 7.042417 5.329557 3.583102 25 C 5.643704 3.476757 4.235509 6.570782 6.145169 26 C 6.169790 6.694216 8.339658 6.602529 4.730934 27 C 5.215048 5.789324 7.050706 5.375151 4.117686 28 C 7.360034 7.817310 9.441144 7.677034 5.977577 29 C 6.577039 7.055085 8.319628 6.646136 5.503325 30 C 7.541238 7.980835 9.438555 7.701956 6.306682 31 C 8.915674 9.301389 10.737042 9.008101 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141396 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704819 1.093032 3.441906 37 H 2.164955 4.702920 4.016810 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942292 40 H 5.153077 5.090501 3.427544 5.633994 6.465882 41 H 5.624069 5.718022 3.427586 5.387089 7.027503 42 H 5.095840 2.875903 3.927140 6.401558 5.615644 43 H 4.949360 5.456335 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035289 7.286221 6.982980 45 H 6.358114 6.878724 8.610584 6.908392 4.862728 46 H 4.558419 5.182164 6.200704 4.615516 3.706005 47 H 8.301082 8.724007 10.427181 8.651752 6.875910 48 H 7.039285 7.482046 8.566481 6.976506 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820609 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755275 4.310220 6.809769 4.518625 4.996289 22 C 6.656196 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799713 1.470285 9.264702 9.168528 25 C 4.894747 4.354067 7.237865 5.569213 5.086674 26 C 9.127488 9.159551 2.511588 10.493205 10.524663 27 C 8.107869 7.575976 2.480669 9.411114 8.948723 28 C 10.321219 10.152111 3.780704 11.679795 11.530567 29 C 9.427934 8.743525 3.760706 10.714197 10.106069 30 C 10.462565 9.972278 4.273898 11.786868 11.347210 31 C 11.807386 11.189351 5.703207 13.117352 12.554716 32 H 2.738684 3.843874 4.309069 3.965704 4.809868 33 H 4.138443 4.493407 3.607659 5.471462 5.750347 34 H 2.893015 4.128595 4.767428 4.172086 5.124043 35 H 4.569121 3.844839 4.088379 5.589674 4.998897 36 H 3.378499 2.996092 5.344812 4.159297 3.841979 37 H 4.550115 4.626076 4.298217 5.510569 5.572312 38 H 4.027170 2.917031 4.923157 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681440 4.797780 7.083162 4.371898 5.362604 43 H 7.574303 8.336876 2.219293 8.914751 9.587476 44 H 5.783220 4.907154 7.943580 6.353975 5.546858 45 H 9.253757 9.553591 2.745246 10.621337 10.892342 46 H 7.341418 6.612908 2.665625 8.600306 7.974771 47 H 11.254621 11.183733 4.657330 12.621732 12.560742 48 H 9.765443 8.823601 4.628496 10.997385 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065765 8.848587 0.000000 24 C 7.792470 2.540160 9.803153 0.000000 25 C 2.088318 7.661293 5.630078 7.918564 0.000000 26 C 8.851374 3.032191 11.106275 1.402987 9.050901 27 C 7.930144 3.775241 9.758730 1.402679 7.698307 28 C 9.879660 4.415258 12.209358 2.425239 9.864275 29 C 9.060597 4.958140 10.992464 2.425382 8.634759 30 C 9.979936 5.222075 12.164128 2.803843 9.679858 31 C 11.201554 6.627850 13.434244 4.233171 10.750056 32 H 4.947329 4.214903 4.833765 5.688159 6.037777 33 H 3.205689 3.820981 6.133926 4.623994 3.869281 34 H 2.649134 4.593438 5.115246 6.025279 4.136432 35 H 6.397498 4.862030 5.743171 4.889222 6.516803 36 H 6.149955 5.780856 4.329904 6.392612 6.577041 37 H 7.006399 4.633983 5.940663 5.357942 7.590262 38 H 3.680800 5.665394 5.137788 5.606110 3.147281 39 H 4.697099 7.280218 3.374801 7.422251 4.300535 40 H 5.026382 8.506841 2.162106 9.978851 6.313520 41 H 5.784520 9.435140 2.144341 9.843348 5.558581 42 H 1.081200 6.936452 5.155685 8.182342 3.147902 43 H 7.607423 1.080565 9.819372 2.949653 8.467678 44 H 3.133651 8.481640 6.222715 8.482715 1.081334 45 H 9.022606 2.737008 11.352025 2.164310 9.449645 46 H 7.310056 4.035907 8.850452 2.145746 6.970529 47 H 10.742390 5.077364 13.201397 3.408886 10.787349 48 H 9.372584 5.899549 11.143892 3.409092 8.716813 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137404 8.076997 7.516405 8.392069 33 H 5.716609 4.913701 6.811574 6.150955 7.004335 34 H 7.061206 6.471629 8.276095 7.777709 8.598599 35 H 6.222065 4.681302 7.161941 5.866639 7.015287 36 H 7.683695 6.360609 8.741679 7.599537 8.710855 37 H 6.510967 5.556066 7.609418 6.806576 7.744228 38 H 6.936636 5.244685 7.785592 6.318010 7.521606 39 H 8.811547 7.019152 9.696229 8.094247 9.382621 40 H 11.148404 10.234077 12.384025 11.564588 12.581128 41 H 11.224392 9.493887 12.157795 10.573604 11.867260 42 H 9.172649 8.482759 10.282020 9.669714 10.513985 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613593 8.111432 10.314284 8.924659 10.002824 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320180 3.263548 0.000000 34 H 9.958604 2.611845 1.780343 0.000000 35 H 8.257353 3.059554 4.242087 4.737531 0.000000 36 H 9.989852 2.501010 4.711167 4.534434 1.776647 37 H 9.054036 2.479002 4.849975 4.878903 1.774639 38 H 8.686717 4.034336 2.585391 3.458181 3.474125 39 H 10.530984 4.299395 4.528265 4.585516 3.528657 40 H 13.938378 4.494640 6.149186 4.652196 6.463426 41 H 13.012009 5.787593 6.604600 6.125181 5.557256 42 H 11.782238 4.908980 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663677 5.376069 5.918429 44 H 10.974834 6.969641 4.762684 5.188529 7.113233 45 H 4.582564 6.843821 5.922697 7.083070 6.687670 46 H 4.600573 5.566142 4.424562 5.963766 3.823651 47 H 2.673619 8.956554 7.701458 9.117122 8.181578 48 H 2.675608 8.044559 6.641034 8.301228 6.083898 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685588 2.431611 0.000000 40 H 4.968736 6.161685 6.061817 4.950633 0.000000 41 H 4.505101 6.273831 4.788149 2.502343 4.298725 42 H 6.416377 7.182848 4.510510 5.360220 4.660042 43 H 6.816811 5.595019 6.660494 8.341603 9.345374 44 H 7.260883 8.336728 3.672707 4.689560 7.132952 45 H 7.995298 6.722507 7.465066 9.317520 11.187419 46 H 5.528182 4.943605 4.332860 5.999808 9.475956 47 H 9.728083 8.523258 8.816513 10.754355 13.287979 48 H 7.844767 7.220352 6.403147 8.068161 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601264 0.000000 44 H 5.831077 4.164493 9.289956 0.000000 45 H 11.663232 9.220829 2.266862 10.095181 0.000000 46 H 8.473810 7.927398 4.788896 7.359137 4.295808 47 H 13.209488 11.097340 4.713982 11.244226 2.455380 48 H 10.516995 10.071984 6.344096 8.886356 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703614956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3504. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3495 3255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3504. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2627 189. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000383 -0.000001668 -0.000001013 2 9 0.000000202 -0.000001081 -0.000000397 3 9 -0.000000053 0.000000428 -0.000000041 4 8 -0.000000145 0.000000733 0.000000248 5 7 0.000000093 -0.000000567 0.000001094 6 7 0.000000083 -0.000000308 -0.000000618 7 7 -0.000000320 -0.000000021 0.000001522 8 7 -0.000000271 -0.000000525 0.000001997 9 7 -0.000000135 0.000001305 -0.000000041 10 6 0.000000034 0.000000047 -0.000000041 11 6 0.000000068 -0.000000088 -0.000000679 12 6 -0.000000045 -0.000000528 0.000000541 13 6 -0.000000046 0.000000078 0.000000221 14 6 0.000000072 0.000000475 -0.000001181 15 6 0.000000029 -0.000000215 -0.000000765 16 6 0.000000142 -0.000000497 -0.000000048 17 6 -0.000000159 0.000000769 0.000000060 18 6 0.000000192 -0.000000514 -0.000000597 19 6 0.000000090 -0.000000343 -0.000000151 20 6 -0.000000123 0.000000886 0.000000105 21 6 0.000000067 -0.000000760 0.000001843 22 6 0.000000219 -0.000000923 -0.000000818 23 6 -0.000000112 0.000000301 -0.000000078 24 6 0.000000026 -0.000000139 -0.000000555 25 6 -0.000000005 0.000000138 0.000002530 26 6 0.000000079 -0.000000455 -0.000000658 27 6 -0.000000072 0.000000606 -0.000000203 28 6 0.000000110 -0.000000098 -0.000000532 29 6 -0.000000132 0.000001003 -0.000000184 30 6 -0.000000067 0.000000592 -0.000000219 31 6 -0.000000097 0.000000996 -0.000000156 32 1 0.000000091 -0.000000660 -0.000000923 33 1 0.000000009 -0.000000608 0.000000617 34 1 0.000000095 -0.000001148 0.000000434 35 1 -0.000000017 0.000000904 -0.000001068 36 1 -0.000000001 0.000000640 -0.000001264 37 1 0.000000123 0.000000306 -0.000001781 38 1 -0.000000080 0.000000618 0.000000762 39 1 -0.000000181 0.000001207 0.000000275 40 1 0.000000121 -0.000000801 -0.000000291 41 1 -0.000000208 0.000001410 0.000000257 42 1 -0.000000022 -0.000001463 0.000001645 43 1 0.000000270 -0.000001528 -0.000000896 44 1 -0.000000289 0.000000398 0.000002683 45 1 0.000000197 -0.000000991 -0.000000833 46 1 -0.000000115 0.000000899 -0.000000210 47 1 0.000000093 -0.000000358 -0.000000623 48 1 -0.000000189 0.000001546 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002683 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000055 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= -4.55D-12 DEPred=-1.73D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.77922649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.076396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730764 2.573135 2 9 0 -3.567914 -1.090226 1.752936 3 9 0 -7.014352 -1.105424 -1.411743 4 8 0 -0.869917 0.259102 -1.274033 5 7 0 -2.106295 2.040717 0.703465 6 7 0 1.543498 -1.027877 0.242236 7 7 0 -1.797445 2.734065 -0.414109 8 7 0 -3.462407 3.760867 0.708572 9 7 0 8.630843 0.988241 -1.660685 10 6 0 -1.555182 -0.221024 -0.146508 11 6 0 -0.890262 -1.574986 0.260694 12 6 0 -1.417044 0.802582 1.005366 13 6 0 -3.035684 -0.462146 -0.472675 14 6 0 -0.804284 -2.529818 -0.933107 15 6 0 0.472513 -1.397067 0.874959 16 6 0 -3.968320 -0.881651 0.476795 17 6 0 -3.517377 -0.273641 -1.770355 18 6 0 2.644709 -0.978646 1.067318 19 6 0 -5.305813 -1.104429 0.193787 20 6 0 -4.851180 -0.484639 -2.105991 21 6 0 -3.101070 2.664956 1.355250 22 6 0 2.396620 -1.327566 2.372470 23 6 0 -5.725539 -0.896829 -1.112136 24 6 0 3.938122 -0.566815 0.502326 25 6 0 -2.640817 3.753588 -0.366412 26 6 0 5.121916 -0.609030 1.254140 27 6 0 3.997737 -0.117046 -0.824949 28 6 0 6.328519 -0.209971 0.703442 29 6 0 5.199901 0.283700 -1.386329 30 6 0 6.375424 0.240861 -0.624062 31 6 0 7.618753 0.652862 -1.196228 32 1 0 -1.537155 -2.017066 1.025094 33 1 0 -0.355832 1.022704 1.147663 34 1 0 -1.831614 0.413293 1.935260 35 1 0 -0.144046 -2.117034 -1.697059 36 1 0 -1.793267 -2.690982 -1.369753 37 1 0 -0.407331 -3.496466 -0.612074 38 1 0 -1.048419 1.217777 -1.335584 39 1 0 -2.809550 0.040301 -2.529204 40 1 0 -5.992640 -1.428027 0.966610 41 1 0 -5.212725 -0.335088 -3.117047 42 1 0 -3.517925 2.295178 2.281798 43 1 0 3.079459 -1.364568 3.209120 44 1 0 -2.653830 4.514876 -1.134235 45 1 0 5.107770 -0.963896 2.279539 46 1 0 3.082817 -0.086417 -1.406049 47 1 0 7.238779 -0.247496 1.292389 48 1 0 5.236052 0.631784 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622021 4.273455 6.295632 0.000000 5 N 5.083357 3.611167 6.201721 2.934839 0.000000 6 N 2.562673 5.330350 8.716563 3.127293 4.790615 7 N 5.942577 4.738760 6.553859 2.779428 1.350959 8 N 7.164038 4.963359 6.386927 4.786866 2.190430 9 N 9.355743 12.836763 15.786625 9.536540 11.044593 10 C 3.867721 2.900773 5.673229 1.404074 2.478235 11 C 2.835580 3.103481 6.365691 2.391585 3.840325 12 C 3.680118 2.961051 6.388487 2.406321 1.448858 13 C 5.016757 2.372994 4.138292 2.419280 2.917429 14 C 3.915043 4.113989 6.389283 2.810447 5.026270 15 C 1.751724 4.146087 7.833723 3.027075 4.300932 16 C 5.226468 1.353649 3.590956 3.737221 3.472572 17 C 6.256466 3.617036 3.612382 2.745759 3.669767 18 C 2.539317 6.251336 9.972928 4.400744 5.641009 19 C 6.530437 2.334832 2.344533 4.867328 4.515377 20 C 7.399082 4.111548 2.355137 4.134701 4.669567 21 C 5.965364 3.804929 6.098015 4.204676 1.343158 22 C 1.713465 6.001317 10.145739 5.146335 5.865761 23 C 7.491587 3.591850 1.339521 4.993941 5.002450 24 C 3.981113 7.627487 11.131507 5.191805 6.585944 25 C 7.083219 5.367837 6.620462 4.021355 2.089085 26 C 4.708440 8.717424 12.435527 6.561050 7.718253 27 C 4.974109 8.051810 11.071917 4.902777 6.652157 28 C 6.082935 9.990779 13.539131 7.479834 8.729930 29 C 6.292519 9.413672 12.293018 6.070907 7.799669 30 C 6.769715 10.309795 13.480321 7.274460 8.771623 31 C 8.195133 11.699463 14.739938 8.498154 10.005575 32 H 2.771163 2.347928 6.063741 3.303352 4.110105 33 H 3.289661 3.892081 7.444151 2.590750 2.073110 34 H 3.410949 2.304029 6.353716 3.353834 2.059437 35 H 4.378508 4.967864 6.950243 2.520290 5.186505 36 H 4.785717 3.932300 5.456692 3.092690 5.175442 37 H 3.819352 4.623045 7.071724 3.841414 5.939488 38 H 5.213694 4.605832 6.402767 0.977092 2.440093 39 H 6.464829 4.493321 4.499085 2.320668 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215852 41 H 8.354731 5.195418 2.597564 4.754969 5.467236 42 H 5.869583 3.426828 6.118116 4.878677 2.132741 43 H 2.448619 6.810528 11.104259 6.191328 6.690764 44 H 8.018342 6.370909 7.118914 4.616655 3.130239 45 H 4.440945 8.692569 12.672468 7.060903 7.972104 46 H 4.900065 7.430951 10.148460 3.970002 5.991797 47 H 6.784565 10.849282 14.532726 8.520219 9.639147 48 H 7.115453 9.891022 12.413434 6.222507 8.099946 6 7 8 9 10 6 N 0.000000 7 N 5.073943 0.000000 8 N 6.943243 2.255401 0.000000 9 N 7.610276 10.646644 12.631212 0.000000 10 C 3.225516 2.977054 4.497124 10.368711 0.000000 11 C 2.494566 4.454914 5.940358 10.045560 1.562417 12 C 3.563391 2.426982 3.608746 10.397227 1.547147 13 C 4.669053 3.428182 4.405823 11.816211 1.535060 14 C 3.024788 5.381839 7.023778 10.095927 2.552081 15 C 1.297555 4.886783 6.489650 8.870036 2.556955 16 C 5.518744 4.310431 4.675751 12.915271 2.578405 17 C 5.498350 3.720735 4.735542 12.214075 2.547520 18 C 1.376899 5.975916 7.738769 6.866181 4.436942 19 C 6.849910 5.235668 5.228217 14.214384 3.868260 20 C 6.833827 4.748454 5.279657 13.569547 3.843523 21 C 6.037203 2.198828 1.322792 12.228859 3.601933 22 C 2.314201 6.469316 7.936555 7.777843 4.815228 23 C 7.395295 5.394493 5.489160 14.489999 4.333708 24 C 2.452437 6.680747 8.575500 5.396151 5.542287 25 C 6.382895 1.324001 1.353016 11.677868 4.126075 26 C 3.742252 7.863643 9.648018 4.833223 6.833447 27 C 2.826975 6.471611 8.546558 4.835885 5.595177 28 C 4.876280 8.714789 10.565501 3.510769 7.929394 29 C 4.212094 7.477455 9.566341 3.513262 6.886439 30 C 5.070274 8.547276 10.533246 2.592311 7.958386 31 C 6.465507 9.675117 11.665336 1.162981 9.275056 32 H 3.328932 4.971146 6.098466 10.937708 2.144468 33 H 2.938050 2.728761 4.164271 9.415324 2.158745 34 H 4.041619 3.302527 3.920523 11.078104 2.193748 35 H 2.791941 5.283261 7.165773 9.308208 2.826724 36 H 4.061826 5.508576 6.980818 11.058182 2.766534 37 H 3.260293 6.386792 7.984139 10.144002 3.501833 38 H 3.774985 1.925950 4.058722 9.687440 1.934130 39 H 5.269812 3.571323 4.975141 11.512407 2.705360 40 H 7.581439 6.068695 5.778693 15.052817 4.731482 41 H 7.577023 5.328199 5.871611 13.982723 4.713250 42 H 6.389093 3.228093 2.150899 12.839152 4.010025 43 H 3.357817 7.328763 8.678643 7.750392 5.835052 44 H 7.087620 2.103157 2.149015 11.834617 4.960986 45 H 4.105939 8.283275 9.911572 5.634558 7.129691 46 H 2.443909 5.723287 7.881191 5.656883 4.807868 47 H 5.843633 9.667222 11.442168 3.490778 8.910942 48 H 4.841600 7.608302 9.757058 3.495431 7.210153 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836066 4.488339 17 C 3.566566 3.643389 1.396974 3.626595 4.917215 18 C 3.674546 4.435589 5.908064 4.278246 2.220476 19 C 4.441057 4.406571 2.451568 4.854419 5.825691 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905388 2.535113 3.622754 6.123518 5.431500 22 C 3.914640 4.577176 6.193039 4.755843 2.439171 23 C 5.071928 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550325 7.042411 5.329566 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145166 26 C 6.169788 6.694216 8.339658 6.602524 4.730933 27 C 5.215050 5.789268 7.050688 5.375182 4.117687 28 C 7.360034 7.817299 9.441141 7.677035 5.977577 29 C 6.577042 7.055027 8.319610 6.646167 5.503326 30 C 7.541239 7.980798 9.438543 7.701973 6.306682 31 C 8.915675 9.301347 10.737029 9.008121 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572122 34 H 2.764700 1.090007 2.830959 4.236135 3.116190 35 H 2.164129 4.177055 3.549555 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777043 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942296 40 H 5.153075 5.090501 3.427544 5.633996 6.465877 41 H 5.624070 5.718022 3.427586 5.387093 7.027506 42 H 5.095846 2.875904 3.927151 6.401566 5.615644 43 H 4.949361 5.456337 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035298 7.286219 6.982976 45 H 6.358110 6.878747 8.610591 6.908372 4.862725 46 H 4.558423 5.182083 6.200678 4.615565 3.706007 47 H 8.301081 8.724009 10.427182 8.651746 6.875909 48 H 7.039289 7.481969 8.566456 6.976550 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820611 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154894 2.424832 0.000000 21 C 3.755293 4.310228 6.809751 4.518644 4.996301 22 C 6.656191 7.297200 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912749 7.799712 1.470285 9.264694 9.168528 25 C 4.894763 4.354077 7.237846 5.569232 5.086689 26 C 9.127484 9.159555 2.511587 10.493202 10.524666 27 C 8.107850 7.575966 2.480669 9.411099 8.948717 28 C 10.321212 10.152113 3.780704 11.679789 11.530569 29 C 9.427913 8.743514 3.760706 10.714181 10.106062 30 C 10.462551 9.972273 4.273898 11.786856 11.347207 31 C 11.807370 11.189344 5.703207 13.117340 12.554712 32 H 2.738678 3.843871 4.309070 3.965697 4.809863 33 H 4.138442 4.493408 3.607645 5.471461 5.750348 34 H 2.893011 4.128591 4.767419 4.172082 5.124039 35 H 4.569123 3.844845 4.088382 5.589679 4.998905 36 H 3.378502 2.996094 5.344815 4.159301 3.841983 37 H 4.550114 4.626078 4.298223 5.510569 5.572314 38 H 4.027175 2.917037 4.923150 5.084979 4.237067 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681458 4.797788 7.083145 4.371917 5.362615 43 H 7.574298 8.336879 2.219292 8.914746 9.587477 44 H 5.783235 4.907164 7.943560 6.353994 5.546873 45 H 9.253759 9.553599 2.745244 10.621338 10.892348 46 H 7.341392 6.612891 2.665625 8.600286 7.974761 47 H 11.254618 11.183738 4.657330 12.621729 12.560746 48 H 9.765417 8.823584 4.628496 10.997365 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065781 8.848586 0.000000 24 C 7.792435 2.540159 9.803149 0.000000 25 C 2.088318 7.661291 5.630096 7.918524 0.000000 26 C 8.851367 3.032193 11.106275 1.402987 9.050892 27 C 7.930061 3.775239 9.758721 1.402678 7.698212 28 C 9.879636 4.415258 12.209357 2.425239 9.864248 29 C 9.060504 4.958138 10.992454 2.425382 8.634652 30 C 9.979872 5.222074 12.164122 2.803842 9.679785 31 C 11.201480 6.627848 13.434237 4.233171 10.749971 32 H 4.947338 4.214904 4.833760 5.688161 6.037781 33 H 3.205685 3.820983 6.133926 4.623967 3.869278 34 H 2.649135 4.593441 5.115241 6.025260 4.136432 35 H 6.397500 4.862027 5.743178 4.889230 6.516801 36 H 6.149964 5.780855 4.329909 6.392620 6.577045 37 H 7.006405 4.633980 5.940665 5.357957 7.590263 38 H 3.680800 5.665398 5.137794 5.606093 3.147279 39 H 4.697103 7.280225 3.374801 7.422253 4.300539 40 H 5.026403 8.506834 2.162106 9.978842 6.313541 41 H 5.784530 9.435143 2.144341 9.843351 5.558594 42 H 1.081201 6.936450 5.155701 8.182308 3.147903 43 H 7.607420 1.080565 9.819369 2.949652 8.467674 44 H 3.133651 8.481637 6.222735 8.482674 1.081334 45 H 9.022634 2.737011 11.352028 2.164309 9.449673 46 H 7.309944 4.035904 8.850439 2.145746 6.970400 47 H 10.742384 5.077365 13.201398 3.408886 10.787341 48 H 9.372462 5.899546 11.143879 3.409092 8.716669 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137408 8.076997 7.516409 8.392072 33 H 5.716608 4.913633 6.811561 6.150886 7.004291 34 H 7.061207 6.471580 8.276086 7.777657 8.598566 35 H 6.222058 4.681335 7.161941 5.866672 7.015304 36 H 7.683690 6.360636 8.741680 7.599566 8.710871 37 H 6.510961 5.556116 7.609423 6.806627 7.744258 38 H 6.936637 5.244635 7.785583 6.317957 7.521574 39 H 8.811553 7.019145 9.696233 8.094239 9.382619 40 H 11.148398 10.234061 12.384017 11.564571 12.581115 41 H 11.224398 9.493885 12.157799 10.573601 11.867261 42 H 9.172642 8.482681 10.281996 9.669627 10.513924 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613583 8.111332 10.314254 8.924544 10.002746 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320133 3.263548 0.000000 34 H 9.958566 2.611848 1.780344 0.000000 35 H 8.257372 3.059553 4.242082 4.737529 0.000000 36 H 9.989871 2.501010 4.711165 4.534436 1.776647 37 H 9.054070 2.479001 4.849972 4.878904 1.774639 38 H 8.686681 4.034336 2.585391 3.458180 3.474121 39 H 10.530981 4.299393 4.528267 4.585512 3.528665 40 H 13.938364 4.494634 6.149185 4.652191 6.463429 41 H 13.012010 5.787589 6.604601 6.125176 5.557265 42 H 11.782167 4.908991 3.592254 2.550534 6.832421 43 H 6.639450 5.148675 4.663678 5.376071 5.918428 44 H 10.974742 6.969643 4.762681 5.188528 7.113229 45 H 4.582564 6.843817 5.922724 7.083094 6.687648 46 H 4.600573 5.566148 4.424466 5.963697 3.823707 47 H 2.673619 8.956554 7.701459 9.117124 8.181570 48 H 2.675608 8.044565 6.640946 8.301160 6.083946 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812332 0.000000 39 H 3.136410 4.685591 2.431616 0.000000 40 H 4.968741 6.161685 6.061823 4.950633 0.000000 41 H 4.505104 6.273835 4.788156 2.502344 4.298725 42 H 6.416390 7.182856 4.510510 5.360224 4.660063 43 H 6.816811 5.595017 6.660497 8.341609 9.345366 44 H 7.260884 8.336727 3.672703 4.689563 7.132973 45 H 7.995278 6.722476 7.465084 9.317531 11.187417 46 H 5.528225 4.943679 4.332782 5.999794 9.475935 47 H 9.728077 8.523250 8.816514 10.754363 13.287974 48 H 7.844808 7.220422 6.403073 8.068147 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480483 7.601260 0.000000 44 H 5.831092 4.164493 9.289952 0.000000 45 H 11.663239 9.220856 2.266871 10.095209 0.000000 46 H 8.473804 7.927295 4.788890 7.359001 4.295808 47 H 13.209494 11.097334 4.713985 11.244217 2.455381 48 H 10.516990 10.071870 6.344090 8.886200 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708416307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3092 378. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000101 -0.000000908 -0.000000796 2 9 0.000000135 -0.000001145 -0.000000145 3 9 -0.000000046 0.000000408 -0.000000051 4 8 -0.000000065 0.000000520 0.000000256 5 7 -0.000000191 -0.000000415 0.000001465 6 7 0.000000012 0.000000236 -0.000000568 7 7 0.000000048 0.000000344 0.000001839 8 7 0.000000093 -0.000000507 0.000002665 9 7 -0.000000204 0.000001254 -0.000000025 10 6 -0.000000031 -0.000000057 0.000000130 11 6 0.000000114 -0.000000302 -0.000000771 12 6 0.000000117 -0.000000715 0.000000624 13 6 0.000000026 0.000000121 -0.000000184 14 6 0.000000021 0.000000424 -0.000001313 15 6 0.000000251 -0.000000783 -0.000000747 16 6 0.000000007 -0.000000389 -0.000000244 17 6 -0.000000078 0.000000778 0.000000238 18 6 0.000000054 -0.000000348 -0.000000710 19 6 0.000000009 -0.000000379 -0.000000195 20 6 -0.000000131 0.000000895 0.000000160 21 6 -0.000000163 -0.000001017 0.000001500 22 6 0.000000241 -0.000001499 -0.000000875 23 6 0.000000037 0.000000331 0.000000052 24 6 0.000000085 -0.000000037 -0.000000503 25 6 -0.000000507 -0.000000082 0.000001856 26 6 0.000000140 -0.000000424 -0.000000626 27 6 -0.000000035 0.000000634 -0.000000387 28 6 -0.000000005 -0.000000080 -0.000000484 29 6 -0.000000109 0.000000940 -0.000000152 30 6 -0.000000055 0.000000653 -0.000000323 31 6 -0.000000121 0.000000982 -0.000000134 32 1 0.000000244 -0.000000587 -0.000000908 33 1 0.000000054 -0.000000676 0.000000625 34 1 0.000000135 -0.000001105 0.000000362 35 1 -0.000000031 0.000000875 -0.000001076 36 1 0.000000053 0.000000633 -0.000001259 37 1 0.000000113 0.000000289 -0.000001798 38 1 -0.000000240 0.000000691 0.000000779 39 1 -0.000000184 0.000001217 0.000000261 40 1 0.000000149 -0.000000807 -0.000000283 41 1 -0.000000207 0.000001413 0.000000223 42 1 0.000000126 -0.000001317 0.000001401 43 1 0.000000311 -0.000001641 -0.000000897 44 1 -0.000000299 0.000000555 0.000002616 45 1 0.000000211 -0.000000986 -0.000000814 46 1 -0.000000080 0.000000875 -0.000000221 47 1 0.000000109 -0.000000365 -0.000000562 48 1 -0.000000217 0.000001504 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002665 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000065 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= 2.86D-11 DEPred=-2.08D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.89802154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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-0.00001 -0.00001 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 0.00000 0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00001 0.00001 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000040 0.000004 NO Predicted change in Energy=-2.479396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730723 2.573139 2 9 0 -3.567921 -1.090238 1.752927 3 9 0 -7.014342 -1.105433 -1.411771 4 8 0 -0.869917 0.259130 -1.274019 5 7 0 -2.106319 2.040717 0.703492 6 7 0 1.543504 -1.027862 0.242234 7 7 0 -1.797472 2.734081 -0.414072 8 7 0 -3.462457 3.760846 0.708608 9 7 0 8.630868 0.988165 -1.660710 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890255 -1.574973 0.260691 12 6 0 -1.417056 0.802585 1.005383 13 6 0 -3.035682 -0.462139 -0.472678 14 6 0 -0.804271 -2.529796 -0.933118 15 6 0 0.472518 -1.397048 0.874958 16 6 0 -3.968321 -0.881656 0.476785 17 6 0 -3.517369 -0.273627 -1.770359 18 6 0 2.644714 -0.978629 1.067317 19 6 0 -5.305811 -1.104439 0.193768 20 6 0 -4.851169 -0.484629 -2.106003 21 6 0 -3.101109 2.664932 1.355276 22 6 0 2.396622 -1.327542 2.372471 23 6 0 -5.725531 -0.896832 -1.112156 24 6 0 3.938131 -0.566811 0.502322 25 6 0 -2.640863 3.753588 -0.366373 26 6 0 5.121915 -0.608980 1.254153 27 6 0 3.997759 -0.117106 -0.824974 28 6 0 6.328522 -0.209940 0.703450 29 6 0 5.199926 0.283620 -1.386359 30 6 0 6.375441 0.240825 -0.624076 31 6 0 7.618774 0.652804 -1.196248 32 1 0 -1.537145 -2.017061 1.025088 33 1 0 -0.355846 1.022715 1.147683 34 1 0 -1.831623 0.413284 1.935273 35 1 0 -0.144036 -2.117003 -1.697067 36 1 0 -1.793253 -2.690963 -1.369764 37 1 0 -0.407312 -3.496443 -0.612091 38 1 0 -1.048431 1.217803 -1.335564 39 1 0 -2.809540 0.040325 -2.529201 40 1 0 -5.992641 -1.428047 0.966585 41 1 0 -5.212709 -0.335073 -3.117059 42 1 0 -3.517963 2.295140 2.281818 43 1 0 3.079461 -1.364547 3.209121 44 1 0 -2.653883 4.514885 -1.134188 45 1 0 5.107760 -0.963790 2.279571 46 1 0 3.082845 -0.086513 -1.406086 47 1 0 7.238776 -0.247429 1.292410 48 1 0 5.236087 0.631652 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622006 4.273455 6.295630 0.000000 5 N 5.083330 3.611159 6.201717 2.934841 0.000000 6 N 2.562674 5.330361 8.716563 3.127295 4.790631 7 N 5.942553 4.738754 6.553854 2.779433 1.350959 8 N 7.164011 4.963339 6.386906 4.786867 2.190430 9 N 9.355745 12.836788 15.786630 9.536558 11.044659 10 C 3.867708 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103487 6.365692 2.391585 3.840325 12 C 3.680093 2.961050 6.388487 2.406320 1.448859 13 C 5.016750 2.372994 4.138291 2.419280 2.917427 14 C 3.915054 4.113991 6.389279 2.810450 5.026272 15 C 1.751724 4.146096 7.833724 3.027071 4.300933 16 C 5.226466 1.353649 3.590956 3.737220 3.472566 17 C 6.256459 3.617036 3.612381 2.745758 3.669767 18 C 2.539318 6.251348 9.972929 4.400743 5.641022 19 C 6.530437 2.334832 2.344533 4.867327 4.515371 20 C 7.399077 4.111548 2.355137 4.134700 4.669566 21 C 5.965336 3.804910 6.098000 4.204675 1.343158 22 C 1.713465 6.001327 10.145741 5.146328 5.865759 23 C 7.491586 3.591850 1.339521 4.993939 5.002446 24 C 3.981114 7.627502 11.131510 5.191810 6.585973 25 C 7.083195 5.367822 6.620442 4.021357 2.089085 26 C 4.708441 8.717433 12.435528 6.561046 7.718256 27 C 4.974111 8.051836 11.071923 4.902801 6.652231 28 C 6.082935 9.990792 13.539132 7.479835 8.729948 29 C 6.292521 9.413700 12.293025 6.070932 7.799749 30 C 6.769716 10.309817 13.480325 7.274474 8.771676 31 C 8.195134 11.699486 14.739943 8.498170 10.005635 32 H 2.771163 2.347935 6.063747 3.303351 4.110102 33 H 3.289634 3.892084 7.444151 2.590748 2.073111 34 H 3.410923 2.304031 6.353722 3.353833 2.059436 35 H 4.378518 4.967866 6.950235 2.520293 5.186509 36 H 4.785725 3.932298 5.456687 3.092696 5.175442 37 H 3.819372 4.623049 7.071723 3.841417 5.939489 38 H 5.213677 4.605829 6.402759 0.977092 2.440095 39 H 6.464819 4.493322 4.499085 2.320667 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354726 5.195418 2.597564 4.754968 5.467235 42 H 5.869555 3.426807 6.118101 4.878674 2.132741 43 H 2.448618 6.810539 11.104262 6.191321 6.690763 44 H 8.018319 6.370895 7.118892 4.616659 3.130240 45 H 4.440945 8.692570 12.672467 7.060889 7.972077 46 H 4.900067 7.430984 10.148469 3.970043 5.991899 47 H 6.784564 10.849290 14.532726 8.520214 9.639150 48 H 7.115455 9.891056 12.413442 6.222543 8.100051 6 7 8 9 10 6 N 0.000000 7 N 5.073960 0.000000 8 N 6.943262 2.255401 0.000000 9 N 7.610275 10.646717 12.631308 0.000000 10 C 3.225522 2.977057 4.497120 10.368731 0.000000 11 C 2.494565 4.454917 5.940355 10.045558 1.562417 12 C 3.563405 2.426983 3.608746 10.397272 1.547147 13 C 4.669057 3.428180 4.405812 11.816225 1.535060 14 C 3.024782 5.381845 7.023773 10.095905 2.552082 15 C 1.297555 4.886786 6.489651 8.870035 2.556954 16 C 5.518751 4.310425 4.675732 12.915288 2.578405 17 C 5.498349 3.720735 4.735532 12.214082 2.547520 18 C 1.376898 5.975930 7.738788 6.866181 4.436945 19 C 6.849915 5.235661 5.228194 14.214397 3.868260 20 C 6.833826 4.748452 5.279642 13.569551 3.843523 21 C 6.037220 2.198828 1.322792 12.228941 3.601928 22 C 2.314201 6.469314 7.936557 7.777844 4.815225 23 C 7.395296 5.394488 5.489139 14.490007 4.333707 24 C 2.452437 6.680778 8.575539 5.396151 5.542296 25 C 6.382915 1.324002 1.353016 11.677962 4.126074 26 C 3.742254 7.863647 9.648028 4.833224 6.833447 27 C 2.826973 6.471692 8.546649 4.835884 5.595202 28 C 4.876281 8.714809 10.565531 3.510769 7.929398 29 C 4.212092 7.477545 9.566446 3.513262 6.886466 30 C 5.070274 8.547334 10.533320 2.592311 7.958403 31 C 6.465506 9.675184 11.665423 1.162981 9.275075 32 H 3.328930 4.971147 6.098458 10.937705 2.144467 33 H 2.938067 2.728761 4.164274 9.415375 2.158745 34 H 4.041629 3.302527 3.920523 11.078145 2.193748 35 H 2.791936 5.283270 7.165773 9.308186 2.826725 36 H 4.061822 5.508582 6.980811 11.058161 2.766535 37 H 3.260283 6.386798 7.984135 10.143964 3.501834 38 H 3.774995 1.925956 4.058723 9.687480 1.934129 39 H 5.269808 3.571327 4.975137 11.512411 2.705359 40 H 7.581445 6.068688 5.778667 15.052832 4.731482 41 H 7.577020 5.328198 5.871599 13.982723 4.713250 42 H 6.389108 3.228093 2.150898 12.839229 4.010019 43 H 3.357817 7.328762 8.678647 7.750395 5.835049 44 H 7.087640 2.103157 2.149015 11.834719 4.960986 45 H 4.105943 8.283247 9.911546 5.634558 7.129682 46 H 2.443905 5.723402 7.881313 5.656882 4.807906 47 H 5.843634 9.667225 11.442180 3.490778 8.910941 48 H 4.841597 7.608423 9.757197 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903595 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486453 0.000000 16 C 3.162574 3.102424 1.395453 3.836066 4.488343 17 C 3.566566 3.643390 1.396974 3.626593 4.917212 18 C 3.674545 4.435599 5.908066 4.278243 2.220476 19 C 4.441060 4.406572 2.451568 4.854418 5.825695 20 C 4.741195 4.809447 2.442182 4.683562 6.169302 21 C 4.905383 2.535113 3.622744 6.123513 5.431500 22 C 3.914639 4.577173 6.193038 4.755844 2.439171 23 C 5.071930 5.092636 2.798781 5.188200 6.527989 24 C 4.938429 5.550346 7.042417 5.329557 3.583102 25 C 5.643704 3.476757 4.235509 6.570783 6.145169 26 C 6.169789 6.694217 8.339658 6.602528 4.730934 27 C 5.215048 5.789323 7.050706 5.375152 4.117687 28 C 7.360034 7.817311 9.441144 7.677033 5.977577 29 C 6.577040 7.055084 8.319628 6.646136 5.503325 30 C 7.541238 7.980835 9.438555 7.701956 6.306681 31 C 8.915674 9.301389 10.737043 9.008100 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572124 34 H 2.764700 1.090007 2.830963 4.236135 3.116189 35 H 2.164129 4.177057 3.549552 1.090838 2.741129 36 H 2.172377 4.241194 2.704820 1.093032 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405894 2.741522 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942292 40 H 5.153078 5.090501 3.427544 5.633995 6.465882 41 H 5.624069 5.718022 3.427586 5.387089 7.027503 42 H 5.095839 2.875903 3.927140 6.401558 5.615643 43 H 4.949360 5.456335 7.194787 5.796492 3.499361 44 H 6.491720 4.459672 5.035289 7.286221 6.982979 45 H 6.358114 6.878725 8.610585 6.908390 4.862727 46 H 4.558419 5.182161 6.200703 4.615518 3.706005 47 H 8.301082 8.724009 10.427181 8.651750 6.875909 48 H 7.039285 7.482044 8.566481 6.976507 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820609 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755276 4.310220 6.809768 4.518626 4.996289 22 C 6.656196 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799713 1.470285 9.264702 9.168528 25 C 4.894747 4.354067 7.237864 5.569213 5.086674 26 C 9.127489 9.159551 2.511588 10.493206 10.524663 27 C 8.107869 7.575975 2.480669 9.411114 8.948723 28 C 10.321219 10.152112 3.780704 11.679795 11.530567 29 C 9.427934 8.743525 3.760706 10.714197 10.106068 30 C 10.462566 9.972278 4.273898 11.786868 11.347210 31 C 11.807387 11.189351 5.703207 13.117353 12.554716 32 H 2.738685 3.843875 4.309069 3.965704 4.809868 33 H 4.138443 4.493407 3.607658 5.471462 5.750347 34 H 2.893015 4.128595 4.767427 4.172087 5.124043 35 H 4.569122 3.844839 4.088379 5.589675 4.998897 36 H 3.378500 2.996093 5.344812 4.159298 3.841980 37 H 4.550115 4.626077 4.298217 5.510570 5.572312 38 H 4.027170 2.917030 4.923157 5.084973 4.237059 39 H 3.350937 1.084173 6.612269 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925372 3.400319 1.084118 42 H 3.681440 4.797781 7.083161 4.371898 5.362605 43 H 7.574304 8.336876 2.219293 8.914752 9.587476 44 H 5.783220 4.907155 7.943579 6.353974 5.546858 45 H 9.253758 9.553592 2.745246 10.621338 10.892343 46 H 7.341417 6.612907 2.665625 8.600306 7.974771 47 H 11.254622 11.183733 4.657330 12.621733 12.560742 48 H 9.765443 8.823600 4.628496 10.997385 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065765 8.848588 0.000000 24 C 7.792470 2.540160 9.803153 0.000000 25 C 2.088318 7.661293 5.630077 7.918563 0.000000 26 C 8.851375 3.032191 11.106275 1.402987 9.050902 27 C 7.930142 3.775241 9.758729 1.402679 7.698305 28 C 9.879661 4.415258 12.209359 2.425239 9.864277 29 C 9.060596 4.958140 10.992464 2.425382 8.634758 30 C 9.979936 5.222075 12.164128 2.803843 9.679858 31 C 11.201554 6.627850 13.434244 4.233171 10.750056 32 H 4.947329 4.214903 4.833766 5.688159 6.037777 33 H 3.205689 3.820981 6.133926 4.623994 3.869281 34 H 2.649134 4.593438 5.115246 6.025279 4.136432 35 H 6.397498 4.862029 5.743172 4.889222 6.516804 36 H 6.149956 5.780856 4.329905 6.392612 6.577042 37 H 7.006399 4.633982 5.940664 5.357941 7.590263 38 H 3.680800 5.665394 5.137787 5.606110 3.147281 39 H 4.697099 7.280218 3.374801 7.422251 4.300535 40 H 5.026383 8.506841 2.162106 9.978852 6.313520 41 H 5.784521 9.435140 2.144341 9.843348 5.558581 42 H 1.081200 6.936452 5.155686 8.182341 3.147902 43 H 7.607423 1.080565 9.819372 2.949653 8.467678 44 H 3.133651 8.481639 6.222715 8.482714 1.081334 45 H 9.022609 2.737008 11.352025 2.164310 9.449648 46 H 7.310052 4.035907 8.850452 2.145746 6.970525 47 H 10.742393 5.077364 13.201397 3.408886 10.787352 48 H 9.372582 5.899549 11.143892 3.409092 8.716810 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076996 7.516405 8.392069 33 H 5.716610 4.913700 6.811575 6.150954 7.004335 34 H 7.061207 6.471628 8.276096 7.777708 8.598599 35 H 6.222063 4.681303 7.161940 5.866640 7.015286 36 H 7.683694 6.360610 8.741678 7.599538 8.710855 37 H 6.510965 5.556068 7.609416 6.806577 7.744227 38 H 6.936637 5.244684 7.785593 6.318010 7.521607 39 H 8.811546 7.019152 9.696229 8.094247 9.382621 40 H 11.148404 10.234077 12.384025 11.564588 12.581128 41 H 11.224392 9.493887 12.157795 10.573603 11.867259 42 H 9.172650 8.482757 10.282021 9.669712 10.513985 43 H 2.926499 4.321262 4.262382 5.322712 5.304159 44 H 9.613594 8.111430 10.314285 8.924658 10.002824 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320181 3.263547 0.000000 34 H 9.958604 2.611844 1.780343 0.000000 35 H 8.257352 3.059554 4.242086 4.737530 0.000000 36 H 9.989852 2.501010 4.711167 4.534435 1.776647 37 H 9.054035 2.479002 4.849974 4.878903 1.774639 38 H 8.686718 4.034336 2.585392 3.458181 3.474125 39 H 10.530984 4.299395 4.528265 4.585515 3.528657 40 H 13.938379 4.494641 6.149186 4.652196 6.463426 41 H 13.012009 5.787593 6.604600 6.125181 5.557256 42 H 11.782238 4.908980 3.592257 2.550533 6.832417 43 H 6.639453 5.148673 4.663677 5.376069 5.918429 44 H 10.974835 6.969641 4.762684 5.188529 7.113234 45 H 4.582564 6.843820 5.922699 7.083072 6.687668 46 H 4.600573 5.566142 4.424559 5.963764 3.823653 47 H 2.673619 8.956553 7.701460 9.117124 8.181576 48 H 2.675608 8.044559 6.641032 8.301227 6.083899 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812335 0.000000 39 H 3.136411 4.685589 2.431611 0.000000 40 H 4.968736 6.161686 6.061817 4.950633 0.000000 41 H 4.505101 6.273832 4.788148 2.502343 4.298725 42 H 6.416378 7.182848 4.510510 5.360220 4.660042 43 H 6.816811 5.595018 6.660494 8.341603 9.345375 44 H 7.260884 8.336729 3.672707 4.689560 7.132951 45 H 7.995296 6.722504 7.465068 9.317520 11.187420 46 H 5.528184 4.943607 4.332858 5.999807 9.475955 47 H 9.728082 8.523255 8.816515 10.754356 13.287979 48 H 7.844768 7.220354 6.403146 8.068161 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601264 0.000000 44 H 5.831078 4.164493 9.289956 0.000000 45 H 11.663232 9.220831 2.266862 10.095184 0.000000 46 H 8.473809 7.927395 4.788896 7.359133 4.295808 47 H 13.209488 11.097343 4.713982 11.244230 2.455380 48 H 10.516994 10.071981 6.344096 8.886353 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703915472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1330 383. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000473 -0.000001971 -0.000001090 2 9 0.000000217 -0.000001074 -0.000000419 3 9 -0.000000067 0.000000427 -0.000000042 4 8 -0.000000124 0.000000742 0.000000249 5 7 0.000000126 -0.000000487 0.000001114 6 7 0.000000113 -0.000000462 -0.000000660 7 7 -0.000000463 -0.000000187 0.000001319 8 7 -0.000000471 -0.000000699 0.000001855 9 7 -0.000000134 0.000001308 -0.000000038 10 6 0.000000000 0.000000049 -0.000000066 11 6 0.000000054 -0.000000070 -0.000000694 12 6 -0.000000064 -0.000000494 0.000000532 13 6 -0.000000064 0.000000083 0.000000235 14 6 0.000000071 0.000000493 -0.000001153 15 6 -0.000000024 0.000000031 -0.000000696 16 6 0.000000152 -0.000000509 -0.000000046 17 6 -0.000000157 0.000000765 0.000000061 18 6 0.000000210 -0.000000629 -0.000000609 19 6 0.000000109 -0.000000340 -0.000000140 20 6 -0.000000121 0.000000886 0.000000101 21 6 0.000000121 -0.000000698 0.000001933 22 6 0.000000182 -0.000000684 -0.000000750 23 6 -0.000000113 0.000000302 -0.000000085 24 6 0.000000026 -0.000000168 -0.000000568 25 6 0.000000273 0.000000309 0.000002755 26 6 0.000000097 -0.000000447 -0.000000641 27 6 -0.000000077 0.000000599 -0.000000213 28 6 0.000000123 -0.000000097 -0.000000552 29 6 -0.000000117 0.000001016 -0.000000176 30 6 -0.000000058 0.000000586 -0.000000211 31 6 -0.000000121 0.000000988 -0.000000148 32 1 0.000000078 -0.000000675 -0.000000935 33 1 0.000000001 -0.000000593 0.000000609 34 1 0.000000087 -0.000001142 0.000000447 35 1 -0.000000016 0.000000910 -0.000001064 36 1 -0.000000003 0.000000649 -0.000001256 37 1 0.000000120 0.000000312 -0.000001777 38 1 -0.000000071 0.000000633 0.000000772 39 1 -0.000000189 0.000001198 0.000000279 40 1 0.000000116 -0.000000801 -0.000000290 41 1 -0.000000209 0.000001411 0.000000255 42 1 -0.000000025 -0.000001461 0.000001659 43 1 0.000000257 -0.000001496 -0.000000893 44 1 -0.000000296 0.000000382 0.000002677 45 1 0.000000198 -0.000000982 -0.000000841 46 1 -0.000000117 0.000000899 -0.000000208 47 1 0.000000089 -0.000000356 -0.000000625 48 1 -0.000000193 0.000001546 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002755 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000083 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= 5.46D-12 DEPred=-2.48D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.57753404D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Quartic linear search produced a step of -0.55236. Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 -0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 0.00000 1.85509 A18 1.91881 -0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 0.00000 1.94741 A22 1.89324 0.00000 -0.00000 0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 0.00000 1.89318 A25 1.94433 0.00000 -0.00000 0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 -0.00000 0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 0.00000 2.19180 A39 2.08297 -0.00000 -0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 0.00000 2.13427 A43 2.05346 0.00000 -0.00000 0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 -0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 -0.00000 0.00000 2.21052 A57 1.92337 -0.00000 -0.00000 0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 -0.00000 0.00000 2.10711 A59 2.25269 0.00000 -0.00000 0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 0.00000 2.08604 A62 2.12760 -0.00000 -0.00000 0.00000 -0.00000 2.12760 A63 2.12694 0.00000 -0.00000 0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 -0.00000 0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 -0.00000 0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 0.00000 2.15683 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 -0.00000 0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 -0.00000 0.00000 2.07291 A72 2.10929 0.00000 -0.00000 0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 -0.00000 0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 -0.00000 0.00000 2.10209 A75 2.09208 -0.00000 -0.00000 0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A77 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09049 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 0.00000 2.09027 A82 2.09504 0.00000 -0.00000 0.00000 -0.00000 2.09504 A83 2.09787 0.00000 -0.00000 0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00001 0.00000 0.00001 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 -0.00001 -0.00000 -0.00001 -0.00446 D4 3.13255 -0.00000 -0.00001 -0.00000 -0.00001 3.13255 D5 -2.79057 -0.00000 0.00000 -0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 -0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00001 -0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 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0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.547661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730745 2.573137 2 9 0 -3.567917 -1.090232 1.752932 3 9 0 -7.014347 -1.105429 -1.411757 4 8 0 -0.869917 0.259117 -1.274026 5 7 0 -2.106307 2.040717 0.703479 6 7 0 1.543502 -1.027870 0.242235 7 7 0 -1.797459 2.734073 -0.414090 8 7 0 -3.462434 3.760856 0.708590 9 7 0 8.630856 0.988202 -1.660698 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890259 -1.574979 0.260692 12 6 0 -1.417050 0.802584 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529806 -0.933112 15 6 0 0.472516 -1.397057 0.874959 16 6 0 -3.968320 -0.881654 0.476790 17 6 0 -3.517373 -0.273634 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104434 0.193777 20 6 0 -4.851174 -0.484634 -2.105997 21 6 0 -3.101090 2.664944 1.355263 22 6 0 2.396621 -1.327554 2.372470 23 6 0 -5.725534 -0.896831 -1.112146 24 6 0 3.938127 -0.566813 0.502324 25 6 0 -2.640842 3.753588 -0.366392 26 6 0 5.121916 -0.609005 1.254147 27 6 0 3.997748 -0.117077 -0.824962 28 6 0 6.328521 -0.209955 0.703446 29 6 0 5.199914 0.283659 -1.386344 30 6 0 6.375433 0.240843 -0.624069 31 6 0 7.618764 0.652833 -1.196238 32 1 0 -1.537150 -2.017063 1.025091 33 1 0 -0.355839 1.022711 1.147674 34 1 0 -1.831618 0.413289 1.935267 35 1 0 -0.144041 -2.117018 -1.697063 36 1 0 -1.793260 -2.690972 -1.369759 37 1 0 -0.407322 -3.496454 -0.612083 38 1 0 -1.048425 1.217790 -1.335574 39 1 0 -2.809545 0.040314 -2.529203 40 1 0 -5.992640 -1.428038 0.966598 41 1 0 -5.212716 -0.335081 -3.117053 42 1 0 -3.517945 2.295158 2.281808 43 1 0 3.079460 -1.364557 3.209121 44 1 0 -2.653858 4.514880 -1.134211 45 1 0 5.107765 -0.963843 2.279555 46 1 0 3.082831 -0.086466 -1.406068 47 1 0 7.238778 -0.247462 1.292399 48 1 0 5.236070 0.631717 -2.413285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330356 8.716563 3.127294 4.790624 7 N 5.942567 4.738756 6.553856 2.779430 1.350959 8 N 7.164026 4.963348 6.386915 4.786866 2.190430 9 N 9.355744 12.836775 15.786628 9.536549 11.044627 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965352 3.804919 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627495 11.131509 5.191807 6.585959 25 C 7.083209 5.367829 6.620451 4.021356 2.089085 26 C 4.708440 8.717428 12.435527 6.561048 7.718256 27 C 4.974110 8.051823 11.071920 4.902789 6.652195 28 C 6.082935 9.990785 13.539131 7.479835 8.729940 29 C 6.292520 9.413686 12.293021 6.070920 7.799710 30 C 6.769716 10.309806 13.480323 7.274467 8.771650 31 C 8.195134 11.699474 14.739941 8.498162 10.005606 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289649 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950238 2.520292 5.186507 36 H 4.785721 3.932299 5.456689 3.092693 5.175442 37 H 3.819361 4.623047 7.071723 3.841415 5.939488 38 H 5.213686 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426817 6.118107 4.878675 2.132741 43 H 2.448619 6.810533 11.104260 6.191324 6.690764 44 H 8.018332 6.370901 7.118902 4.616657 3.130240 45 H 4.440945 8.692570 12.672467 7.060896 7.972091 46 H 4.900067 7.430967 10.148464 3.970023 5.991849 47 H 6.784564 10.849286 14.532726 8.520217 9.639150 48 H 7.115454 9.891039 12.413438 6.222525 8.100000 6 7 8 9 10 6 N 0.000000 7 N 5.073953 0.000000 8 N 6.943254 2.255401 0.000000 9 N 7.610275 10.646682 12.631262 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940356 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397250 1.547147 13 C 4.669055 3.428180 4.405817 11.816218 1.535060 14 C 3.024785 5.381842 7.023775 10.095915 2.552081 15 C 1.297555 4.886785 6.489651 8.870035 2.556955 16 C 5.518748 4.310427 4.675740 12.915280 2.578405 17 C 5.498350 3.720734 4.735536 12.214079 2.547520 18 C 1.376899 5.975924 7.738780 6.866181 4.436944 19 C 6.849913 5.235664 5.228204 14.214391 3.868260 20 C 6.833826 4.748452 5.279648 13.569549 3.843523 21 C 6.037213 2.198828 1.322792 12.228902 3.601931 22 C 2.314201 6.469315 7.936557 7.777843 4.815227 23 C 7.395296 5.394489 5.489148 14.490003 4.333707 24 C 2.452437 6.680764 8.575521 5.396151 5.542292 25 C 6.382906 1.324001 1.353016 11.677917 4.126074 26 C 3.742253 7.863646 9.648025 4.833223 6.833447 27 C 2.826974 6.471654 8.546605 4.835884 5.595190 28 C 4.876280 8.714800 10.565518 3.510769 7.929396 29 C 4.212093 7.477502 9.566395 3.513262 6.886453 30 C 5.070274 8.547307 10.533285 2.592311 7.958395 31 C 6.465507 9.675152 11.665381 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938060 2.728761 4.164273 9.415350 2.158745 34 H 4.041625 3.302527 3.920523 11.078125 2.193748 35 H 2.791938 5.283265 7.165773 9.308197 2.826725 36 H 4.061824 5.508578 6.980814 11.058172 2.766534 37 H 3.260288 6.386795 7.984136 10.143983 3.501833 38 H 3.774991 1.925953 4.058722 9.687460 1.934130 39 H 5.269810 3.571324 4.975138 11.512409 2.705360 40 H 7.581442 6.068691 5.778679 15.052824 4.731482 41 H 7.577022 5.328198 5.871604 13.982723 4.713250 42 H 6.389102 3.228093 2.150899 12.839192 4.010022 43 H 3.357817 7.328763 8.678646 7.750393 5.835051 44 H 7.087631 2.103157 2.149015 11.834670 4.960986 45 H 4.105941 8.283262 9.911560 5.634558 7.129686 46 H 2.443907 5.723347 7.881254 5.656882 4.807887 47 H 5.843633 9.667225 11.442176 3.490778 8.910942 48 H 4.841598 7.608364 9.757130 3.495431 7.210171 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643390 1.396974 3.626593 4.917213 18 C 3.674545 4.435595 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123515 5.431501 22 C 3.914640 4.577175 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550336 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694217 8.339658 6.602526 4.730933 27 C 5.215049 5.789296 7.050697 5.375167 4.117687 28 C 7.360034 7.817306 9.441143 7.677034 5.977577 29 C 6.577041 7.055056 8.319619 6.646151 5.503325 30 C 7.541239 7.980817 9.438549 7.701964 6.306682 31 C 8.915674 9.301369 10.737036 9.008110 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141394 2.572124 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095842 2.875903 3.927145 6.401562 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358112 6.878737 8.610588 6.908381 4.862726 46 H 4.558421 5.182123 6.200691 4.615541 3.706006 47 H 8.301081 8.724009 10.427182 8.651748 6.875909 48 H 7.039287 7.482008 8.566468 6.976528 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809761 4.518634 4.996294 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894754 4.354071 7.237856 5.569222 5.086681 26 C 9.127487 9.159553 2.511587 10.493204 10.524664 27 C 8.107860 7.575971 2.480669 9.411107 8.948720 28 C 10.321216 10.152112 3.780704 11.679792 11.530568 29 C 9.427924 8.743520 3.760706 10.714189 10.106065 30 C 10.462558 9.972275 4.273898 11.786862 11.347208 31 C 11.807379 11.189347 5.703207 13.117346 12.554714 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607653 5.471462 5.750348 34 H 2.893013 4.128593 4.767424 4.172084 5.124041 35 H 4.569122 3.844842 4.088380 5.589676 4.998901 36 H 3.378500 2.996092 5.344813 4.159299 3.841981 37 H 4.550114 4.626077 4.298220 5.510569 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681448 4.797784 7.083154 4.371906 5.362609 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783227 4.907159 7.943571 6.353983 5.546865 45 H 9.253759 9.553596 2.745245 10.621338 10.892345 46 H 7.341405 6.612899 2.665625 8.600296 7.974766 47 H 11.254620 11.183736 4.657330 12.621731 12.560744 48 H 9.765430 8.823592 4.628496 10.997375 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065772 8.848587 0.000000 24 C 7.792454 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630086 7.918545 0.000000 26 C 8.851372 3.032192 11.106275 1.402987 9.050899 27 C 7.930103 3.775240 9.758725 1.402679 7.698260 28 C 9.879650 4.415258 12.209358 2.425239 9.864264 29 C 9.060552 4.958139 10.992459 2.425382 8.634706 30 C 9.979906 5.222074 12.164125 2.803843 9.679824 31 C 11.201519 6.627849 13.434240 4.233171 10.750015 32 H 4.947333 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623981 3.869279 34 H 2.649134 4.593440 5.115244 6.025270 4.136432 35 H 6.397499 4.862029 5.743174 4.889226 6.516802 36 H 6.149959 5.780856 4.329906 6.392616 6.577043 37 H 7.006401 4.633981 5.940664 5.357949 7.590262 38 H 3.680800 5.665396 5.137791 5.606102 3.147280 39 H 4.697101 7.280222 3.374801 7.422252 4.300537 40 H 5.026392 8.506837 2.162106 9.978847 6.313530 41 H 5.784524 9.435141 2.144341 9.843349 5.558587 42 H 1.081201 6.936452 5.155693 8.182326 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467677 44 H 3.133651 8.481639 6.222724 8.482696 1.081334 45 H 9.022622 2.737009 11.352026 2.164310 9.449661 46 H 7.309999 4.035906 8.850446 2.145746 6.970464 47 H 10.742390 5.077364 13.201398 3.408886 10.787348 48 H 9.372524 5.899548 11.143886 3.409092 8.716741 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716610 4.913668 6.811569 6.150921 7.004314 34 H 7.061207 6.471605 8.276092 7.777683 8.598583 35 H 6.222061 4.681319 7.161940 5.866656 7.015295 36 H 7.683692 6.360623 8.741679 7.599552 8.710863 37 H 6.510963 5.556091 7.609419 6.806602 7.744242 38 H 6.936637 5.244660 7.785589 6.317984 7.521591 39 H 8.811550 7.019149 9.696231 8.094243 9.382620 40 H 11.148401 10.234069 12.384021 11.564580 12.581121 41 H 11.224395 9.493886 12.157797 10.573602 11.867260 42 H 9.172647 8.482721 10.282010 9.669671 10.513956 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613590 8.111383 10.314271 8.924603 10.002787 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263548 0.000000 34 H 9.958586 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242084 4.737530 0.000000 36 H 9.989861 2.501010 4.711166 4.534435 1.776647 37 H 9.054052 2.479002 4.849973 4.878904 1.774639 38 H 8.686700 4.034336 2.585391 3.458180 3.474123 39 H 10.530982 4.299394 4.528266 4.585514 3.528661 40 H 13.938371 4.494637 6.149185 4.652194 6.463427 41 H 13.012009 5.787591 6.604601 6.125179 5.557260 42 H 11.782204 4.908985 3.592256 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376070 5.918429 44 H 10.974790 6.969642 4.762682 5.188528 7.113231 45 H 4.582564 6.843819 5.922712 7.083083 6.687658 46 H 4.600573 5.566145 4.424514 5.963731 3.823680 47 H 2.673619 8.956554 7.701460 9.117124 8.181573 48 H 2.675608 8.044562 6.640990 8.301195 6.083922 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416383 7.182852 4.510510 5.360222 4.660052 43 H 6.816811 5.595018 6.660496 8.341606 9.345370 44 H 7.260883 8.336727 3.672705 4.689562 7.132961 45 H 7.995287 6.722490 7.465076 9.317526 11.187419 46 H 5.528204 4.943642 4.332821 5.999800 9.475945 47 H 9.728080 8.523253 8.816515 10.754359 13.287977 48 H 7.844787 7.220387 6.403110 8.068154 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831084 4.164493 9.289955 0.000000 45 H 11.663236 9.220845 2.266867 10.095197 0.000000 46 H 8.473806 7.927346 4.788893 7.359069 4.295808 47 H 13.209491 11.097339 4.713984 11.244225 2.455380 48 H 10.516992 10.071927 6.344093 8.886279 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705916192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000000 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2260 2126. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000245 -0.000001278 -0.000000910 2 9 0.000000171 -0.000001113 -0.000000268 3 9 -0.000000072 0.000000413 -0.000000050 4 8 -0.000000096 0.000000620 0.000000254 5 7 -0.000000158 -0.000000507 0.000001425 6 7 0.000000044 -0.000000038 -0.000000610 7 7 -0.000000040 0.000000132 0.000001620 8 7 -0.000000052 -0.000000619 0.000002376 9 7 -0.000000188 0.000001272 -0.000000025 10 6 -0.000000030 -0.000000024 0.000000045 11 6 0.000000075 -0.000000186 -0.000000721 12 6 0.000000041 -0.000000636 0.000000568 13 6 -0.000000047 0.000000099 0.000000019 14 6 0.000000046 0.000000445 -0.000001244 15 6 0.000000147 -0.000000508 -0.000000750 16 6 0.000000080 -0.000000430 -0.000000204 17 6 -0.000000096 0.000000767 0.000000197 18 6 0.000000099 -0.000000425 -0.000000668 19 6 0.000000080 -0.000000362 -0.000000146 20 6 -0.000000122 0.000000892 0.000000130 21 6 -0.000000032 -0.000000849 0.000001623 22 6 0.000000225 -0.000001226 -0.000000817 23 6 -0.000000023 0.000000317 -0.000000014 24 6 0.000000074 -0.000000084 -0.000000525 25 6 -0.000000350 0.000000131 0.000002199 26 6 0.000000115 -0.000000435 -0.000000631 27 6 -0.000000064 0.000000615 -0.000000303 28 6 0.000000046 -0.000000098 -0.000000470 29 6 -0.000000140 0.000000965 -0.000000189 30 6 -0.000000088 0.000000610 -0.000000264 31 6 -0.000000029 0.000001016 -0.000000181 32 1 0.000000171 -0.000000621 -0.000000921 33 1 0.000000046 -0.000000632 0.000000623 34 1 0.000000122 -0.000001123 0.000000389 35 1 -0.000000022 0.000000890 -0.000001074 36 1 0.000000033 0.000000638 -0.000001259 37 1 0.000000117 0.000000302 -0.000001790 38 1 -0.000000158 0.000000667 0.000000766 39 1 -0.000000189 0.000001214 0.000000268 40 1 0.000000131 -0.000000806 -0.000000293 41 1 -0.000000213 0.000001413 0.000000236 42 1 0.000000076 -0.000001380 0.000001468 43 1 0.000000297 -0.000001582 -0.000000892 44 1 -0.000000282 0.000000472 0.000002640 45 1 0.000000199 -0.000000973 -0.000000821 46 1 -0.000000101 0.000000876 -0.000000219 47 1 0.000000107 -0.000000347 -0.000000591 48 1 -0.000000196 0.000001514 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000721 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 0.000000022 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= -3.55D-11 DEPred=-2.55D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-9.11129538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.553647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730731 2.573137 2 9 0 -3.567919 -1.090240 1.752926 3 9 0 -7.014342 -1.105431 -1.411770 4 8 0 -0.869916 0.259131 -1.274018 5 7 0 -2.106318 2.040717 0.703494 6 7 0 1.543505 -1.027866 0.242233 7 7 0 -1.797471 2.734080 -0.414071 8 7 0 -3.462456 3.760846 0.708610 9 7 0 8.630867 0.988169 -1.660709 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890256 -1.574973 0.260689 12 6 0 -1.417056 0.802585 1.005384 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804273 -2.529795 -0.933120 15 6 0 0.472518 -1.397050 0.874957 16 6 0 -3.968320 -0.881657 0.476785 17 6 0 -3.517370 -0.273624 -1.770358 18 6 0 2.644714 -0.978631 1.067316 19 6 0 -5.305810 -1.104440 0.193768 20 6 0 -4.851170 -0.484627 -2.106002 21 6 0 -3.101108 2.664933 1.355278 22 6 0 2.396622 -1.327543 2.372470 23 6 0 -5.725531 -0.896831 -1.112155 24 6 0 3.938131 -0.566813 0.502322 25 6 0 -2.640861 3.753589 -0.366370 26 6 0 5.121913 -0.608971 1.254156 27 6 0 3.997760 -0.117117 -0.824978 28 6 0 6.328521 -0.209930 0.703453 29 6 0 5.199928 0.283610 -1.386362 30 6 0 6.375441 0.240826 -0.624076 31 6 0 7.618773 0.652806 -1.196248 32 1 0 -1.537146 -2.017061 1.025086 33 1 0 -0.355846 1.022715 1.147684 34 1 0 -1.831623 0.413283 1.935273 35 1 0 -0.144037 -2.117001 -1.697069 36 1 0 -1.793255 -2.690961 -1.369766 37 1 0 -0.407314 -3.496443 -0.612094 38 1 0 -1.048429 1.217804 -1.335563 39 1 0 -2.809541 0.040329 -2.529201 40 1 0 -5.992639 -1.428049 0.966585 41 1 0 -5.212710 -0.335070 -3.117058 42 1 0 -3.517963 2.295140 2.281819 43 1 0 3.079460 -1.364548 3.209120 44 1 0 -2.653880 4.514886 -1.134185 45 1 0 5.107757 -0.963773 2.279577 46 1 0 3.082848 -0.086531 -1.406092 47 1 0 7.238772 -0.247411 1.292416 48 1 0 5.236090 0.631636 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083334 3.611160 6.201717 2.934841 0.000000 6 N 2.562673 5.330360 8.716564 3.127296 4.790633 7 N 5.942557 4.738754 6.553854 2.779432 1.350959 8 N 7.164016 4.963341 6.386905 4.786866 2.190430 9 N 9.355745 12.836786 15.786630 9.536556 11.044657 10 C 3.867710 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680098 2.961050 6.388487 2.406320 1.448858 13 C 5.016751 2.372994 4.138291 2.419280 2.917427 14 C 3.915052 4.113989 6.389278 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027071 4.300934 16 C 5.226466 1.353649 3.590956 3.737221 3.472566 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251346 9.972929 4.400742 5.641023 19 C 6.530437 2.334832 2.344533 4.867328 4.515372 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965341 3.804912 6.098000 4.204675 1.343158 22 C 1.713465 6.001325 10.145740 5.146327 5.865759 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627501 11.131510 5.191809 6.585973 25 C 7.083199 5.367824 6.620444 4.021357 2.089085 26 C 4.708441 8.717430 12.435527 6.561043 7.718251 27 C 4.974111 8.051836 11.071923 4.902803 6.652236 28 C 6.082935 9.990789 13.539131 7.479833 8.729943 29 C 6.292521 9.413699 12.293025 6.070933 7.799753 30 C 6.769716 10.309815 13.480325 7.274473 8.771675 31 C 8.195135 11.699484 14.739943 8.498169 10.005634 32 H 2.771164 2.347932 6.063746 3.303351 4.110102 33 H 3.289639 3.892083 7.444151 2.590748 2.073110 34 H 3.410927 2.304031 6.353721 3.353833 2.059436 35 H 4.378517 4.967864 6.950234 2.520293 5.186508 36 H 4.785724 3.932296 5.456686 3.092696 5.175441 37 H 3.819369 4.623047 7.071721 3.841416 5.939488 38 H 5.213679 4.605829 6.402761 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320669 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215846 41 H 8.354727 5.195418 2.597564 4.754969 5.467234 42 H 5.869560 3.426809 6.118100 4.878674 2.132741 43 H 2.448618 6.810536 11.104261 6.191320 6.690762 44 H 8.018322 6.370896 7.118894 4.616658 3.130240 45 H 4.440945 8.692566 12.672466 7.060886 7.972068 46 H 4.900068 7.430985 10.148470 3.970047 5.991910 47 H 6.784564 10.849286 14.532725 8.520211 9.639142 48 H 7.115455 9.891056 12.413443 6.222545 8.100059 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943264 2.255401 0.000000 9 N 7.610275 10.646715 12.631306 0.000000 10 C 3.225523 2.977056 4.497120 10.368730 0.000000 11 C 2.494566 4.454917 5.940355 10.045558 1.562417 12 C 3.563407 2.426982 3.608746 10.397271 1.547147 13 C 4.669057 3.428180 4.405811 11.816225 1.535060 14 C 3.024782 5.381843 7.023772 10.095906 2.552082 15 C 1.297555 4.886786 6.489652 8.870035 2.556954 16 C 5.518751 4.310425 4.675732 12.915287 2.578404 17 C 5.498350 3.720733 4.735530 12.214082 2.547520 18 C 1.376899 5.975931 7.738789 6.866182 4.436945 19 C 6.849915 5.235661 5.228195 14.214397 3.868260 20 C 6.833826 4.748451 5.279641 13.569552 3.843523 21 C 6.037222 2.198828 1.322792 12.228939 3.601929 22 C 2.314201 6.469313 7.936557 7.777845 4.815225 23 C 7.395297 5.394488 5.489139 14.490007 4.333707 24 C 2.452437 6.680778 8.575539 5.396151 5.542296 25 C 6.382917 1.324002 1.353016 11.677958 4.126074 26 C 3.742255 7.863641 9.648022 4.833224 6.833445 27 C 2.826972 6.471698 8.546655 4.835885 5.595204 28 C 4.876281 8.714803 10.565525 3.510769 7.929397 29 C 4.212092 7.477549 9.566451 3.513262 6.886467 30 C 5.070274 8.547333 10.533319 2.592311 7.958402 31 C 6.465507 9.675183 11.665421 1.162981 9.275075 32 H 3.328931 4.971146 6.098458 10.937705 2.144467 33 H 2.938070 2.728761 4.164274 9.415374 2.158745 34 H 4.041631 3.302527 3.920523 11.078144 2.193748 35 H 2.791936 5.283268 7.165772 9.308187 2.826725 36 H 4.061821 5.508580 6.980809 11.058162 2.766534 37 H 3.260282 6.386797 7.984134 10.143966 3.501833 38 H 3.774996 1.925955 4.058723 9.687478 1.934129 39 H 5.269810 3.571325 4.975135 11.512411 2.705360 40 H 7.581445 6.068688 5.778669 15.052831 4.731482 41 H 7.577021 5.328197 5.871597 13.982723 4.713250 42 H 6.389110 3.228093 2.150898 12.839228 4.010019 43 H 3.357817 7.328760 8.678646 7.750396 5.835049 44 H 7.087641 2.103157 2.149015 11.834715 4.960985 45 H 4.105944 8.283238 9.911535 5.634557 7.129679 46 H 2.443904 5.723414 7.881325 5.656882 4.807909 47 H 5.843635 9.667217 11.442170 3.490778 8.910939 48 H 4.841597 7.608431 9.757206 3.495431 7.210190 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836064 4.488342 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435600 5.908066 4.278243 2.220476 19 C 4.441059 4.406572 2.451568 4.854416 5.825695 20 C 4.741195 4.809447 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622744 6.123513 5.431502 22 C 3.914640 4.577173 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550346 7.042417 5.329557 3.583102 25 C 5.643704 3.476756 4.235510 6.570782 6.145169 26 C 6.169790 6.694214 8.339657 6.602532 4.730934 27 C 5.215047 5.789327 7.050707 5.375150 4.117686 28 C 7.360035 7.817308 9.441143 7.677036 5.977578 29 C 6.577039 7.055087 8.319629 6.646134 5.503325 30 C 7.541239 7.980834 9.438554 7.701956 6.306682 31 C 8.915674 9.301388 10.737042 9.008102 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141396 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116191 35 H 2.164129 4.177057 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629616 4.942293 40 H 5.153076 5.090501 3.427544 5.633992 6.465881 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095840 2.875903 3.927140 6.401558 5.615645 43 H 4.949361 5.456334 7.194786 5.796493 3.499361 44 H 6.491720 4.459672 5.035289 7.286220 6.982980 45 H 6.358115 6.878719 8.610583 6.908396 4.862728 46 H 4.558418 5.182169 6.200706 4.615512 3.706004 47 H 8.301083 8.724004 10.427180 8.651755 6.875910 48 H 7.039284 7.482050 8.566482 6.976503 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755277 4.310219 6.809769 4.518627 4.996289 22 C 6.656195 7.297196 1.373577 8.007745 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264701 9.168529 25 C 4.894749 4.354067 7.237864 5.569215 5.086675 26 C 9.127487 9.159550 2.511588 10.493204 10.524662 27 C 8.107870 7.575977 2.480669 9.411115 8.948724 28 C 10.321217 10.152111 3.780705 11.679794 11.530567 29 C 9.427934 8.743526 3.760706 10.714198 10.106069 30 C 10.462565 9.972278 4.273898 11.786867 11.347210 31 C 11.807386 11.189351 5.703208 13.117352 12.554716 32 H 2.738683 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493407 3.607659 5.471462 5.750348 34 H 2.893015 4.128594 4.767428 4.172086 5.124043 35 H 4.569120 3.844839 4.088380 5.589673 4.998897 36 H 3.378497 2.996092 5.344812 4.159295 3.841979 37 H 4.550113 4.626076 4.298217 5.510568 5.572311 38 H 4.027171 2.917032 4.923156 5.084975 4.237061 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681441 4.797780 7.083162 4.371898 5.362604 43 H 7.574302 8.336876 2.219293 8.914750 9.587476 44 H 5.783222 4.907155 7.943579 6.353977 5.546859 45 H 9.253755 9.553591 2.745246 10.621336 10.892342 46 H 7.341419 6.612910 2.665625 8.600307 7.974773 47 H 11.254619 11.183732 4.657330 12.621731 12.560741 48 H 9.765444 8.823602 4.628496 10.997386 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065766 8.848587 0.000000 24 C 7.792470 2.540160 9.803152 0.000000 25 C 2.088318 7.661291 5.630080 7.918562 0.000000 26 C 8.851370 3.032191 11.106275 1.402987 9.050895 27 C 7.930148 3.775242 9.758730 1.402679 7.698310 28 C 9.879656 4.415258 12.209358 2.425239 9.864269 29 C 9.060600 4.958141 10.992464 2.425382 8.634762 30 C 9.979935 5.222075 12.164127 2.803843 9.679856 31 C 11.201553 6.627850 13.434244 4.233172 10.750053 32 H 4.947329 4.214904 4.833765 5.688160 6.037777 33 H 3.205688 3.820980 6.133926 4.623994 3.869280 34 H 2.649134 4.593438 5.115246 6.025280 4.136432 35 H 6.397498 4.862030 5.743171 4.889223 6.516803 36 H 6.149955 5.780857 4.329903 6.392613 6.577041 37 H 7.006399 4.633984 5.940663 5.357942 7.590262 38 H 3.680800 5.665393 5.137789 5.606109 3.147281 39 H 4.697098 7.280219 3.374801 7.422252 4.300535 40 H 5.026384 8.506840 2.162106 9.978851 6.313523 41 H 5.784520 9.435140 2.144341 9.843349 5.558582 42 H 1.081200 6.936452 5.155686 8.182342 3.147902 43 H 7.607422 1.080565 9.819371 2.949653 8.467676 44 H 3.133651 8.481638 6.222717 8.482713 1.081334 45 H 9.022599 2.737008 11.352024 2.164310 9.449636 46 H 7.310063 4.035908 8.850453 2.145746 6.970537 47 H 10.742384 5.077364 13.201396 3.408886 10.787341 48 H 9.372590 5.899550 11.143893 3.409092 8.716819 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137403 8.076997 7.516405 8.392069 33 H 5.716605 4.913705 6.811571 6.150958 7.004334 34 H 7.061203 6.471632 8.276093 7.777711 8.598599 35 H 6.222067 4.681300 7.161943 5.866637 7.015287 36 H 7.683697 6.360607 8.741681 7.599536 8.710856 37 H 6.510971 5.556064 7.609422 6.806574 7.744229 38 H 6.936633 5.244687 7.785589 6.318011 7.521605 39 H 8.811547 7.019154 9.696229 8.094248 9.382622 40 H 11.148402 10.234077 12.384023 11.564588 12.581127 41 H 11.224393 9.493888 12.157795 10.573604 11.867260 42 H 9.172645 8.482763 10.282016 9.669717 10.513985 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613586 8.111435 10.314277 8.924662 10.002821 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320180 3.263547 0.000000 34 H 9.958604 2.611845 1.780343 0.000000 35 H 8.257354 3.059554 4.242087 4.737531 0.000000 36 H 9.989853 2.501010 4.711167 4.534434 1.776647 37 H 9.054037 2.479002 4.849975 4.878903 1.774639 38 H 8.686716 4.034336 2.585391 3.458181 3.474124 39 H 10.530985 4.299395 4.528266 4.585515 3.528658 40 H 13.938378 4.494639 6.149186 4.652195 6.463424 41 H 13.012010 5.787593 6.604600 6.125181 5.557256 42 H 11.782237 4.908981 3.592257 2.550533 6.832416 43 H 6.639454 5.148673 4.663676 5.376069 5.918430 44 H 10.974831 6.969640 4.762683 5.188528 7.113233 45 H 4.582564 6.843822 5.922691 7.083066 6.687675 46 H 4.600573 5.566141 4.424570 5.963771 3.823646 47 H 2.673619 8.956555 7.701454 9.117119 8.181581 48 H 2.675608 8.044558 6.641038 8.301232 6.083895 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136411 4.685589 2.431612 0.000000 40 H 4.968734 6.161683 6.061818 4.950633 0.000000 41 H 4.505101 6.273831 4.788151 2.502343 4.298725 42 H 6.416377 7.182848 4.510510 5.360219 4.660043 43 H 6.816812 5.595020 6.660492 8.341604 9.345373 44 H 7.260882 8.336728 3.672707 4.689559 7.132954 45 H 7.995302 6.722513 7.465061 9.317520 11.187417 46 H 5.528179 4.943598 4.332865 5.999810 9.475956 47 H 9.728086 8.523262 8.816509 10.754355 13.287977 48 H 7.844764 7.220348 6.403149 8.068163 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480480 7.601263 0.000000 44 H 5.831078 4.164493 9.289954 0.000000 45 H 11.663232 9.220822 2.266861 10.095171 0.000000 46 H 8.473811 7.927405 4.788896 7.359145 4.295808 47 H 13.209488 11.097335 4.713982 11.244217 2.455380 48 H 10.516996 10.071989 6.344097 8.886362 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703327547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000288 -0.000001450 -0.000000927 2 9 0.000000196 -0.000001103 -0.000000279 3 9 -0.000000014 0.000000429 -0.000000024 4 8 -0.000000192 0.000000699 0.000000237 5 7 -0.000000007 -0.000000426 0.000001039 6 7 0.000000128 -0.000000154 -0.000000602 7 7 -0.000000259 0.000000133 0.000001655 8 7 -0.000000262 -0.000000405 0.000002279 9 7 -0.000000159 0.000001283 -0.000000036 10 6 0.000000069 0.000000045 0.000000026 11 6 0.000000088 -0.000000148 -0.000000737 12 6 -0.000000007 -0.000000543 0.000000572 13 6 0.000000027 0.000000105 0.000000063 14 6 0.000000075 0.000000466 -0.000001244 15 6 0.000000106 -0.000000365 -0.000000743 16 6 0.000000071 -0.000000478 -0.000000095 17 6 -0.000000153 0.000000770 0.000000082 18 6 0.000000107 -0.000000449 -0.000000667 19 6 0.000000031 -0.000000353 -0.000000182 20 6 -0.000000120 0.000000880 0.000000154 21 6 0.000000031 -0.000000937 0.000001849 22 6 0.000000259 -0.000001088 -0.000000850 23 6 -0.000000087 0.000000317 -0.000000084 24 6 0.000000067 -0.000000110 -0.000000527 25 6 0.000000038 -0.000000141 0.000002229 26 6 0.000000007 -0.000000466 -0.000000669 27 6 -0.000000094 0.000000586 -0.000000174 28 6 0.000000064 -0.000000130 -0.000000406 29 6 -0.000000212 0.000000997 -0.000000231 30 6 -0.000000106 0.000000610 -0.000000246 31 6 0.000000035 0.000001044 -0.000000209 32 1 0.000000115 -0.000000660 -0.000000898 33 1 0.000000001 -0.000000636 0.000000623 34 1 0.000000108 -0.000001150 0.000000419 35 1 -0.000000034 0.000000891 -0.000001050 36 1 0.000000009 0.000000636 -0.000001266 37 1 0.000000121 0.000000295 -0.000001779 38 1 -0.000000100 0.000000612 0.000000774 39 1 -0.000000182 0.000001203 0.000000285 40 1 0.000000126 -0.000000801 -0.000000290 41 1 -0.000000203 0.000001408 0.000000259 42 1 -0.000000006 -0.000001423 0.000001598 43 1 0.000000267 -0.000001562 -0.000000909 44 1 -0.000000309 0.000000479 0.000002645 45 1 0.000000211 -0.000001007 -0.000000857 46 1 -0.000000096 0.000000909 -0.000000206 47 1 0.000000134 -0.000000371 -0.000000618 48 1 -0.000000179 0.000001561 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002645 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000045 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.05D-11 DEPred=-5.55D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.72122160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 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0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 0.00000 0.00000 0.00001 0.00001 -3.13463 D87 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D88 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04041 0.00000 0.00000 0.00006 0.00006 -3.04035 D90 0.10192 0.00000 0.00000 0.00007 0.00007 0.10199 D91 0.10656 0.00000 0.00000 0.00007 0.00007 0.10663 D92 -3.03429 0.00000 0.00000 0.00007 0.00007 -3.03421 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00001 0.00001 -3.13602 D102 0.01369 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00001 -0.00001 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00001 -0.00001 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.547805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730757 2.573138 2 9 0 -3.567915 -1.090223 1.752938 3 9 0 -7.014352 -1.105427 -1.411743 4 8 0 -0.869918 0.259100 -1.274035 5 7 0 -2.106295 2.040718 0.703462 6 7 0 1.543498 -1.027875 0.242237 7 7 0 -1.797445 2.734064 -0.414112 8 7 0 -3.462406 3.760869 0.708569 9 7 0 8.630843 0.988240 -1.660685 10 6 0 -1.555183 -0.221024 -0.146508 11 6 0 -0.890262 -1.574986 0.260696 12 6 0 -1.417044 0.802583 1.005365 13 6 0 -3.035684 -0.462147 -0.472675 14 6 0 -0.804283 -2.529820 -0.933104 15 6 0 0.472513 -1.397065 0.874961 16 6 0 -3.968321 -0.881651 0.476796 17 6 0 -3.517377 -0.273644 -1.770355 18 6 0 2.644709 -0.978644 1.067319 19 6 0 -5.305813 -1.104429 0.193788 20 6 0 -4.851180 -0.484643 -2.105991 21 6 0 -3.101069 2.664957 1.355247 22 6 0 2.396620 -1.327564 2.372471 23 6 0 -5.725539 -0.896832 -1.112136 24 6 0 3.938122 -0.566814 0.502327 25 6 0 -2.640818 3.753587 -0.366417 26 6 0 5.121918 -0.609045 1.254136 27 6 0 3.997734 -0.117030 -0.824944 28 6 0 6.328522 -0.209986 0.703437 29 6 0 5.199898 0.283716 -1.386323 30 6 0 6.375424 0.240862 -0.624061 31 6 0 7.618753 0.652862 -1.196228 32 1 0 -1.537155 -2.017064 1.025096 33 1 0 -0.355832 1.022705 1.147662 34 1 0 -1.831614 0.413295 1.935259 35 1 0 -0.144045 -2.117036 -1.697057 36 1 0 -1.793266 -2.690985 -1.369750 37 1 0 -0.407330 -3.496467 -0.612070 38 1 0 -1.048420 1.217775 -1.335586 39 1 0 -2.809550 0.040297 -2.529204 40 1 0 -5.992641 -1.428026 0.966611 41 1 0 -5.212724 -0.335094 -3.117047 42 1 0 -3.517924 2.295181 2.281795 43 1 0 3.079459 -1.364564 3.209121 44 1 0 -2.653831 4.514875 -1.134241 45 1 0 5.107774 -0.963924 2.279530 46 1 0 3.082812 -0.086390 -1.406039 47 1 0 7.238784 -0.247523 1.292380 48 1 0 5.236047 0.631812 -2.413251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083354 3.611166 6.201721 2.934840 0.000000 6 N 2.562674 5.330351 8.716563 3.127293 4.790614 7 N 5.942575 4.738760 6.553860 2.779428 1.350959 8 N 7.164035 4.963359 6.386930 4.786867 2.190430 9 N 9.355743 12.836764 15.786626 9.536541 11.044593 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391586 3.840325 12 C 3.680116 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915044 4.113990 6.389284 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737220 3.472572 17 C 6.256465 3.617036 3.612382 2.745758 3.669768 18 C 2.539317 6.251337 9.972927 4.400744 5.641008 19 C 6.530436 2.334833 2.344533 4.867327 4.515377 20 C 7.399081 4.111548 2.355137 4.134700 4.669568 21 C 5.965360 3.804929 6.098017 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146336 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627488 11.131507 5.191805 6.585944 25 C 7.083216 5.367836 6.620463 4.021355 2.089085 26 C 4.708440 8.717427 12.435528 6.561053 7.718261 27 C 4.974109 8.051809 11.071916 4.902774 6.652148 28 C 6.082934 9.990782 13.539132 7.479838 8.729937 29 C 6.292519 9.413671 12.293017 6.070905 7.799661 30 C 6.769715 10.309796 13.480321 7.274461 8.771623 31 C 8.195134 11.699464 14.739939 8.498155 10.005575 32 H 2.771163 2.347929 6.063741 3.303352 4.110105 33 H 3.289658 3.892082 7.444151 2.590751 2.073110 34 H 3.410946 2.304029 6.353717 3.353834 2.059437 35 H 4.378509 4.967865 6.950243 2.520290 5.186505 36 H 4.785717 3.932302 5.456693 3.092690 5.175443 37 H 3.819354 4.623047 7.071725 3.841414 5.939488 38 H 5.213693 4.605832 6.402766 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320667 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754968 5.467236 42 H 5.869579 3.426828 6.118118 4.878677 2.132741 43 H 2.448619 6.810529 11.104259 6.191329 6.690764 44 H 8.018339 6.370908 7.118915 4.616655 3.130240 45 H 4.440944 8.692573 12.672469 7.060908 7.972118 46 H 4.900065 7.430947 10.148458 3.969995 5.991779 47 H 6.784565 10.849285 14.532728 8.520223 9.639159 48 H 7.115453 9.891020 12.413432 6.222503 8.099932 6 7 8 9 10 6 N 0.000000 7 N 5.073941 0.000000 8 N 6.943242 2.255401 0.000000 9 N 7.610276 10.646644 12.631212 0.000000 10 C 3.225516 2.977054 4.497125 10.368711 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563390 2.426982 3.608746 10.397227 1.547147 13 C 4.669053 3.428182 4.405825 11.816211 1.535060 14 C 3.024788 5.381840 7.023779 10.095927 2.552081 15 C 1.297555 4.886782 6.489649 8.870036 2.556955 16 C 5.518745 4.310431 4.675752 12.915272 2.578405 17 C 5.498350 3.720736 4.735545 12.214076 2.547520 18 C 1.376899 5.975916 7.738768 6.866181 4.436942 19 C 6.849910 5.235668 5.228219 14.214385 3.868260 20 C 6.833826 4.748455 5.279660 13.569548 3.843523 21 C 6.037202 2.198828 1.322792 12.228859 3.601933 22 C 2.314201 6.469316 7.936555 7.777843 4.815229 23 C 7.395295 5.394494 5.489163 14.490000 4.333708 24 C 2.452437 6.680747 8.575499 5.396151 5.542287 25 C 6.382894 1.324001 1.353016 11.677869 4.126076 26 C 3.742252 7.863651 9.648026 4.833224 6.833450 27 C 2.826976 6.471601 8.546546 4.835885 5.595174 28 C 4.876279 8.714796 10.565508 3.510770 7.929396 29 C 4.212095 7.477446 9.566330 3.513263 6.886437 30 C 5.070274 8.547276 10.533245 2.592311 7.958387 31 C 6.465507 9.675117 11.665335 1.162981 9.275057 32 H 3.328932 4.971146 6.098466 10.937709 2.144468 33 H 2.938048 2.728761 4.164270 9.415324 2.158745 34 H 4.041617 3.302527 3.920523 11.078104 2.193747 35 H 2.791941 5.283262 7.165774 9.308208 2.826725 36 H 4.061826 5.508577 6.980821 11.058182 2.766534 37 H 3.260293 6.386793 7.984140 10.144001 3.501833 38 H 3.774985 1.925951 4.058722 9.687441 1.934130 39 H 5.269811 3.571324 4.975144 11.512407 2.705359 40 H 7.581440 6.068695 5.778694 15.052818 4.731482 41 H 7.577022 5.328201 5.871615 13.982724 4.713250 42 H 6.389092 3.228093 2.150899 12.839151 4.010025 43 H 3.357817 7.328763 8.678642 7.750391 5.835052 44 H 7.087619 2.103157 2.149015 11.834617 4.960986 45 H 4.105937 8.283289 9.911588 5.634559 7.129695 46 H 2.443910 5.723267 7.881170 5.656883 4.807862 47 H 5.843632 9.667234 11.442181 3.490778 8.910946 48 H 4.841601 7.608287 9.757040 3.495431 7.210149 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488339 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674545 4.435588 5.908064 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169302 21 C 4.905388 2.535113 3.622756 6.123519 5.431499 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550324 7.042411 5.329565 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145165 26 C 6.169787 6.694222 8.339660 6.602519 4.730932 27 C 5.215051 5.789261 7.050686 5.375186 4.117688 28 C 7.360033 7.817304 9.441143 7.677031 5.977576 29 C 6.577043 7.055021 8.319608 6.646171 5.503326 30 C 7.541239 7.980797 9.438543 7.701973 6.306682 31 C 8.915675 9.301347 10.737030 9.008121 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764700 1.090007 2.830959 4.236135 3.116189 35 H 2.164129 4.177055 3.549555 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153075 5.090501 3.427544 5.633997 6.465877 41 H 5.624069 5.718022 3.427586 5.387093 7.027505 42 H 5.095846 2.875904 3.927152 6.401567 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358107 6.878757 8.610594 6.908363 4.862723 46 H 4.558425 5.182070 6.200674 4.615574 3.706008 47 H 8.301080 8.724017 10.427185 8.651739 6.875908 48 H 7.039291 7.481960 8.566453 6.976557 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755294 4.310230 6.809750 4.518645 4.996302 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799711 1.470285 9.264695 9.168528 25 C 4.894763 4.354078 7.237845 5.569232 5.086689 26 C 9.127486 9.159556 2.511587 10.493204 10.524667 27 C 8.107848 7.575964 2.480669 9.411098 8.948715 28 C 10.321214 10.152114 3.780704 11.679791 11.530570 29 C 9.427912 8.743513 3.760705 10.714181 10.106061 30 C 10.462551 9.972273 4.273897 11.786857 11.347207 31 C 11.807371 11.189345 5.703207 13.117341 12.554713 32 H 2.738679 3.843871 4.309070 3.965698 4.809863 33 H 4.138443 4.493408 3.607644 5.471461 5.750348 34 H 2.893011 4.128591 4.767418 4.172082 5.124039 35 H 4.569124 3.844845 4.088381 5.589679 4.998905 36 H 3.378504 2.996094 5.344814 4.159303 3.841983 37 H 4.550115 4.626079 4.298222 5.510571 5.572315 38 H 4.027175 2.917037 4.923150 5.084979 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681459 4.797790 7.083144 4.371918 5.362617 43 H 7.574299 8.336879 2.219292 8.914746 9.587477 44 H 5.783235 4.907165 7.943559 6.353994 5.546874 45 H 9.253762 9.553601 2.745244 10.621340 10.892349 46 H 7.341388 6.612888 2.665625 8.600284 7.974758 47 H 11.254621 11.183740 4.657330 12.621732 12.560748 48 H 9.765415 8.823582 4.628496 10.997363 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065783 8.848586 0.000000 24 C 7.792434 2.540159 9.803149 0.000000 25 C 2.088318 7.661291 5.630097 7.918524 0.000000 26 C 8.851375 3.032193 11.106276 1.402987 9.050901 27 C 7.930050 3.775238 9.758719 1.402678 7.698201 28 C 9.879643 4.415258 12.209358 2.425239 9.864256 29 C 9.060495 4.958137 10.992453 2.425382 8.634642 30 C 9.979871 5.222073 12.164122 2.803842 9.679785 31 C 11.201479 6.627848 13.434238 4.233172 10.749971 32 H 4.947338 4.214904 4.833760 5.688161 6.037781 33 H 3.205684 3.820983 6.133926 4.623966 3.869278 34 H 2.649135 4.593441 5.115241 6.025260 4.136432 35 H 6.397501 4.862027 5.743178 4.889230 6.516801 36 H 6.149966 5.780855 4.329910 6.392619 6.577046 37 H 7.006405 4.633978 5.940666 5.357956 7.590263 38 H 3.680800 5.665398 5.137794 5.606093 3.147279 39 H 4.697104 7.280224 3.374801 7.422253 4.300540 40 H 5.026404 8.506834 2.162106 9.978842 6.313540 41 H 5.784532 9.435143 2.144341 9.843350 5.558595 42 H 1.081201 6.936450 5.155703 8.182307 3.147903 43 H 7.607419 1.080565 9.819370 2.949651 8.467675 44 H 3.133651 8.481637 6.222736 8.482674 1.081334 45 H 9.022649 2.737011 11.352029 2.164309 9.449689 46 H 7.309925 4.035903 8.850437 2.145746 6.970378 47 H 10.742396 5.077365 13.201400 3.408886 10.787355 48 H 9.372447 5.899546 11.143878 3.409092 8.716651 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076996 7.516410 8.392071 33 H 5.716615 4.913624 6.811567 6.150879 7.004291 34 H 7.061212 6.471573 8.276090 7.777651 8.598565 35 H 6.222053 4.681340 7.161937 5.866677 7.015304 36 H 7.683685 6.360640 8.741676 7.599570 8.710871 37 H 6.510953 5.556123 7.609416 6.806633 7.744257 38 H 6.936642 5.244629 7.785588 6.317952 7.521575 39 H 8.811554 7.019143 9.696234 8.094238 9.382619 40 H 11.148400 10.234060 12.384019 11.564570 12.581115 41 H 11.224398 9.493884 12.157800 10.573600 11.867261 42 H 9.172649 8.482671 10.282002 9.669618 10.513923 43 H 2.926502 4.321256 4.262383 5.322706 5.304155 44 H 9.613593 8.111321 10.314263 8.924534 10.002746 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147856 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320133 3.263548 0.000000 34 H 9.958566 2.611848 1.780343 0.000000 35 H 8.257373 3.059553 4.242081 4.737529 0.000000 36 H 9.989871 2.501010 4.711165 4.534436 1.776647 37 H 9.054069 2.479002 4.849971 4.878904 1.774639 38 H 8.686682 4.034336 2.585392 3.458180 3.474121 39 H 10.530981 4.299393 4.528267 4.585512 3.528664 40 H 13.938365 4.494635 6.149185 4.652192 6.463430 41 H 13.012010 5.787589 6.604601 6.125177 5.557265 42 H 11.782166 4.908992 3.592253 2.550534 6.832422 43 H 6.639450 5.148674 4.663678 5.376072 5.918427 44 H 10.974742 6.969644 4.762681 5.188529 7.113229 45 H 4.582565 6.843814 5.922737 7.083104 6.687640 46 H 4.600574 5.566149 4.424449 5.963685 3.823719 47 H 2.673619 8.956552 7.701469 9.117132 8.181564 48 H 2.675608 8.044566 6.640934 8.301152 6.083954 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685591 2.431616 0.000000 40 H 4.968742 6.161687 6.061823 4.950633 0.000000 41 H 4.505104 6.273835 4.788155 2.502344 4.298725 42 H 6.416392 7.182857 4.510511 5.360225 4.660065 43 H 6.816810 5.595016 6.660498 8.341609 9.345367 44 H 7.260885 8.336727 3.672704 4.689565 7.132973 45 H 7.995270 6.722462 7.465092 9.317532 11.187420 46 H 5.528234 4.943693 4.332769 5.999790 9.475933 47 H 9.728071 8.523240 8.816522 10.754365 13.287977 48 H 7.844815 7.220432 6.403065 8.068145 11.905874 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480483 7.601259 0.000000 44 H 5.831094 4.164493 9.289952 0.000000 45 H 11.663240 9.220870 2.266873 10.095226 0.000000 46 H 8.473802 7.927277 4.788888 7.358979 4.295807 47 H 13.209496 11.097345 4.713986 11.244232 2.455381 48 H 10.516989 10.071855 6.344089 8.886181 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708505505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3277 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3393 2507. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000200 -0.000001237 -0.000000938 2 9 0.000000129 -0.000001123 -0.000000277 3 9 -0.000000097 0.000000403 -0.000000068 4 8 0.000000049 0.000000527 0.000000252 5 7 -0.000000015 -0.000000552 0.000001613 6 7 0.000000022 0.000000089 -0.000000588 7 7 -0.000000155 0.000000131 0.000001622 8 7 -0.000000038 -0.000000693 0.000002312 9 7 -0.000000211 0.000001265 -0.000000016 10 6 -0.000000116 -0.000000067 0.000000111 11 6 0.000000088 -0.000000262 -0.000000747 12 6 0.000000091 -0.000000700 0.000000606 13 6 -0.000000042 0.000000105 -0.000000113 14 6 0.000000018 0.000000435 -0.000001270 15 6 0.000000145 -0.000000560 -0.000000661 16 6 0.000000034 -0.000000413 -0.000000154 17 6 -0.000000052 0.000000782 0.000000249 18 6 0.000000120 -0.000000505 -0.000000697 19 6 0.000000110 -0.000000372 -0.000000129 20 6 -0.000000165 0.000000900 0.000000106 21 6 -0.000000096 -0.000000852 0.000001457 22 6 0.000000212 -0.000001219 -0.000000813 23 6 0.000000021 0.000000325 0.000000054 24 6 0.000000052 -0.000000072 -0.000000525 25 6 -0.000000402 0.000000327 0.000002253 26 6 0.000000186 -0.000000405 -0.000000612 27 6 -0.000000030 0.000000636 -0.000000416 28 6 0.000000021 -0.000000096 -0.000000477 29 6 -0.000000132 0.000000947 -0.000000150 30 6 -0.000000089 0.000000628 -0.000000285 31 6 -0.000000082 0.000000983 -0.000000157 32 1 0.000000245 -0.000000581 -0.000000939 33 1 0.000000058 -0.000000656 0.000000611 34 1 0.000000126 -0.000001089 0.000000367 35 1 -0.000000018 0.000000886 -0.000001090 36 1 0.000000050 0.000000647 -0.000001248 37 1 0.000000107 0.000000298 -0.000001795 38 1 -0.000000253 0.000000710 0.000000792 39 1 -0.000000180 0.000001215 0.000000242 40 1 0.000000139 -0.000000808 -0.000000284 41 1 -0.000000216 0.000001417 0.000000201 42 1 0.000000125 -0.000001331 0.000001448 43 1 0.000000303 -0.000001602 -0.000000889 44 1 -0.000000292 0.000000482 0.000002651 45 1 0.000000217 -0.000000969 -0.000000800 46 1 -0.000000077 0.000000875 -0.000000227 47 1 0.000000106 -0.000000354 -0.000000564 48 1 -0.000000217 0.000001507 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.50D-11 DEPred=-2.55D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.55784992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11002 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00001 0.00001 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.213594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730733 2.573137 2 9 0 -3.567919 -1.090236 1.752928 3 9 0 -7.014342 -1.105431 -1.411768 4 8 0 -0.869916 0.259129 -1.274020 5 7 0 -2.106317 2.040717 0.703491 6 7 0 1.543505 -1.027865 0.242233 7 7 0 -1.797472 2.734080 -0.414074 8 7 0 -3.462457 3.760845 0.708606 9 7 0 8.630867 0.988171 -1.660708 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890256 -1.574973 0.260690 12 6 0 -1.417055 0.802585 1.005382 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804273 -2.529796 -0.933118 15 6 0 0.472518 -1.397050 0.874957 16 6 0 -3.968320 -0.881655 0.476786 17 6 0 -3.517370 -0.273627 -1.770358 18 6 0 2.644714 -0.978632 1.067317 19 6 0 -5.305811 -1.104437 0.193770 20 6 0 -4.851170 -0.484629 -2.106002 21 6 0 -3.101107 2.664933 1.355275 22 6 0 2.396622 -1.327545 2.372470 23 6 0 -5.725531 -0.896831 -1.112153 24 6 0 3.938131 -0.566813 0.502323 25 6 0 -2.640862 3.753588 -0.366374 26 6 0 5.121915 -0.608979 1.254154 27 6 0 3.997759 -0.117109 -0.824975 28 6 0 6.328522 -0.209937 0.703451 29 6 0 5.199926 0.283619 -1.386359 30 6 0 6.375440 0.240828 -0.624075 31 6 0 7.618773 0.652809 -1.196246 32 1 0 -1.537146 -2.017061 1.025087 33 1 0 -0.355844 1.022716 1.147681 34 1 0 -1.831621 0.413285 1.935273 35 1 0 -0.144037 -2.117004 -1.697068 36 1 0 -1.793255 -2.690962 -1.369765 37 1 0 -0.407315 -3.496444 -0.612092 38 1 0 -1.048430 1.217803 -1.335565 39 1 0 -2.809541 0.040325 -2.529202 40 1 0 -5.992640 -1.428045 0.966588 41 1 0 -5.212711 -0.335073 -3.117058 42 1 0 -3.517962 2.295141 2.281817 43 1 0 3.079461 -1.364551 3.209120 44 1 0 -2.653882 4.514884 -1.134190 45 1 0 5.107759 -0.963788 2.279573 46 1 0 3.082846 -0.086517 -1.406087 47 1 0 7.238775 -0.247423 1.292413 48 1 0 5.236087 0.631651 -2.413308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083337 3.611158 6.201716 2.934841 0.000000 6 N 2.562673 5.330360 8.716564 3.127296 4.790632 7 N 5.942560 4.738752 6.553852 2.779432 1.350959 8 N 7.164019 4.963337 6.386902 4.786866 2.190430 9 N 9.355745 12.836785 15.786631 9.536556 11.044655 10 C 3.867711 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680099 2.961049 6.388487 2.406320 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917427 14 C 3.915051 4.113990 6.389279 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027071 4.300934 16 C 5.226467 1.353649 3.590956 3.737221 3.472565 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251346 9.972929 4.400743 5.641023 19 C 6.530438 2.334832 2.344533 4.867328 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965343 3.804909 6.097998 4.204675 1.343158 22 C 1.713465 6.001325 10.145741 5.146329 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627500 11.131510 5.191810 6.585972 25 C 7.083202 5.367821 6.620441 4.021357 2.089085 26 C 4.708440 8.717430 12.435527 6.561045 7.718254 27 C 4.974111 8.051834 11.071923 4.902801 6.652230 28 C 6.082935 9.990789 13.539132 7.479834 8.729946 29 C 6.292521 9.413698 12.293025 6.070931 7.799747 30 C 6.769716 10.309814 13.480325 7.274473 8.771673 31 C 8.195135 11.699484 14.739943 8.498169 10.005632 32 H 2.771163 2.347934 6.063746 3.303351 4.110102 33 H 3.289642 3.892083 7.444151 2.590747 2.073110 34 H 3.410928 2.304030 6.353722 3.353833 2.059436 35 H 4.378516 4.967866 6.950236 2.520293 5.186508 36 H 4.785723 3.932298 5.456687 3.092695 5.175441 37 H 3.819368 4.623048 7.071721 3.841416 5.939488 38 H 5.213681 4.605828 6.402760 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320669 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215844 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869561 3.426805 6.118099 4.878674 2.132741 43 H 2.448618 6.810536 11.104261 6.191321 6.690764 44 H 8.018326 6.370893 7.118890 4.616659 3.130240 45 H 4.440945 8.692568 12.672466 7.060889 7.972075 46 H 4.900068 7.430982 10.148469 3.970043 5.991900 47 H 6.784564 10.849287 14.532726 8.520213 9.639147 48 H 7.115455 9.891054 12.413443 6.222542 8.100050 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943263 2.255401 0.000000 9 N 7.610275 10.646715 12.631305 0.000000 10 C 3.225522 2.977056 4.497119 10.368730 0.000000 11 C 2.494566 4.454917 5.940354 10.045559 1.562417 12 C 3.563405 2.426982 3.608746 10.397269 1.547147 13 C 4.669057 3.428179 4.405810 11.816225 1.535060 14 C 3.024782 5.381844 7.023772 10.095907 2.552082 15 C 1.297555 4.886787 6.489652 8.870036 2.556954 16 C 5.518750 4.310424 4.675729 12.915287 2.578404 17 C 5.498350 3.720733 4.735530 12.214083 2.547520 18 C 1.376899 5.975932 7.738790 6.866182 4.436945 19 C 6.849915 5.235659 5.228191 14.214397 3.868260 20 C 6.833826 4.748450 5.279639 13.569552 3.843523 21 C 6.037221 2.198828 1.322792 12.228937 3.601928 22 C 2.314201 6.469316 7.936559 7.777845 4.815226 23 C 7.395297 5.394486 5.489136 14.490007 4.333707 24 C 2.452437 6.680779 8.575540 5.396151 5.542296 25 C 6.382916 1.324002 1.353016 11.677958 4.126074 26 C 3.742254 7.863646 9.648027 4.833224 6.833446 27 C 2.826973 6.471693 8.546650 4.835885 5.595202 28 C 4.876281 8.714807 10.565529 3.510770 7.929397 29 C 4.212092 7.477545 9.566445 3.513263 6.886465 30 C 5.070274 8.547333 10.533318 2.592311 7.958402 31 C 6.465507 9.675182 11.665420 1.162981 9.275074 32 H 3.328931 4.971146 6.098457 10.937706 2.144467 33 H 2.938068 2.728761 4.164275 9.415371 2.158745 34 H 4.041629 3.302527 3.920523 11.078141 2.193748 35 H 2.791936 5.283269 7.165772 9.308188 2.826725 36 H 4.061822 5.508579 6.980808 11.058163 2.766534 37 H 3.260284 6.386797 7.984133 10.143969 3.501833 38 H 3.774996 1.925956 4.058723 9.687478 1.934129 39 H 5.269809 3.571326 4.975135 11.512412 2.705360 40 H 7.581445 6.068686 5.778664 15.052831 4.731482 41 H 7.577021 5.328197 5.871596 13.982724 4.713250 42 H 6.389109 3.228093 2.150898 12.839225 4.010019 43 H 3.357817 7.328764 8.678649 7.750395 5.835050 44 H 7.087642 2.103157 2.149015 11.834715 4.960985 45 H 4.105943 8.283246 9.911544 5.634558 7.129681 46 H 2.443904 5.723404 7.881315 5.656883 4.807906 47 H 5.843635 9.667223 11.442177 3.490778 8.910941 48 H 4.841597 7.608423 9.757197 3.495431 7.210187 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488343 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435599 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854417 5.825695 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905383 2.535113 3.622743 6.123512 5.431501 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550345 7.042417 5.329558 3.583102 25 C 5.643704 3.476757 4.235509 6.570782 6.145170 26 C 6.169790 6.694215 8.339658 6.602530 4.730934 27 C 5.215048 5.789322 7.050705 5.375153 4.117686 28 C 7.360035 7.817309 9.441144 7.677035 5.977577 29 C 6.577040 7.055082 8.319628 6.646137 5.503325 30 C 7.541239 7.980832 9.438554 7.701957 6.306682 31 C 8.915674 9.301386 10.737042 9.008103 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141395 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093032 3.441906 37 H 2.164955 4.702919 4.016810 1.093180 2.718985 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874706 2.129061 3.629615 4.942293 40 H 5.153077 5.090500 3.427544 5.633994 6.465881 41 H 5.624069 5.718023 3.427586 5.387089 7.027504 42 H 5.095839 2.875903 3.927140 6.401557 5.615644 43 H 4.949361 5.456335 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982981 45 H 6.358114 6.878723 8.610584 6.908393 4.862728 46 H 4.558419 5.182161 6.200704 4.615518 3.706005 47 H 8.301083 8.724006 10.427181 8.651753 6.875910 48 H 7.039285 7.482043 8.566480 6.976508 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755274 4.310219 6.809769 4.518624 4.996288 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264701 9.168529 25 C 4.894746 4.354067 7.237865 5.569212 5.086674 26 C 9.127487 9.159551 2.511588 10.493205 10.524663 27 C 8.107869 7.575976 2.480669 9.411114 8.948723 28 C 10.321218 10.152112 3.780704 11.679794 11.530568 29 C 9.427933 8.743525 3.760706 10.714197 10.106069 30 C 10.462564 9.972278 4.273898 11.786867 11.347210 31 C 11.807386 11.189351 5.703208 13.117352 12.554717 32 H 2.738684 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493407 3.607659 5.471462 5.750348 34 H 2.893015 4.128595 4.767427 4.172087 5.124044 35 H 4.569122 3.844839 4.088379 5.589675 4.998898 36 H 3.378499 2.996091 5.344812 4.159297 3.841979 37 H 4.550114 4.626076 4.298218 5.510569 5.572311 38 H 4.027170 2.917031 4.923157 5.084973 4.237060 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681439 4.797780 7.083161 4.371896 5.362604 43 H 7.574303 8.336876 2.219293 8.914750 9.587476 44 H 5.783219 4.907154 7.943581 6.353973 5.546857 45 H 9.253756 9.553592 2.745246 10.621337 10.892343 46 H 7.341417 6.612908 2.665625 8.600306 7.974772 47 H 11.254620 11.183734 4.657330 12.621731 12.560743 48 H 9.765442 8.823601 4.628496 10.997385 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065764 8.848587 0.000000 24 C 7.792469 2.540160 9.803153 0.000000 25 C 2.088318 7.661294 5.630077 7.918563 0.000000 26 C 8.851373 3.032191 11.106275 1.402987 9.050901 27 C 7.930142 3.775241 9.758730 1.402679 7.698305 28 C 9.879658 4.415258 12.209358 2.425239 9.864274 29 C 9.060594 4.958140 10.992464 2.425382 8.634756 30 C 9.979933 5.222075 12.164128 2.803843 9.679856 31 C 11.201551 6.627850 13.434244 4.233172 10.750053 32 H 4.947329 4.214903 4.833765 5.688160 6.037776 33 H 3.205689 3.820982 6.133926 4.623993 3.869281 34 H 2.649134 4.593438 5.115246 6.025278 4.136432 35 H 6.397498 4.862029 5.743172 4.889223 6.516804 36 H 6.149954 5.780856 4.329904 6.392613 6.577040 37 H 7.006398 4.633983 5.940663 5.357943 7.590262 38 H 3.680800 5.665395 5.137788 5.606110 3.147281 39 H 4.697099 7.280219 3.374801 7.422252 4.300535 40 H 5.026381 8.506840 2.162106 9.978851 6.313519 41 H 5.784519 9.435140 2.144341 9.843349 5.558581 42 H 1.081200 6.936453 5.155684 8.182340 3.147902 43 H 7.607424 1.080565 9.819371 2.949653 8.467680 44 H 3.133651 8.481641 6.222714 8.482715 1.081334 45 H 9.022607 2.737008 11.352025 2.164310 9.449646 46 H 7.310053 4.035907 8.850453 2.145746 6.970527 47 H 10.742389 5.077364 13.201397 3.408886 10.787349 48 H 9.372581 5.899549 11.143892 3.409092 8.716809 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076997 7.516405 8.392069 33 H 5.716608 4.913698 6.811572 6.150952 7.004332 34 H 7.061204 6.471627 8.276093 7.777705 8.598596 35 H 6.222065 4.681303 7.161942 5.866640 7.015288 36 H 7.683695 6.360610 8.741680 7.599539 8.710857 37 H 6.510969 5.556069 7.609421 6.806579 7.744231 38 H 6.936636 5.244684 7.785592 6.318009 7.521606 39 H 8.811547 7.019153 9.696230 8.094248 9.382622 40 H 11.148403 10.234076 12.384024 11.564587 12.581127 41 H 11.224393 9.493888 12.157796 10.573604 11.867261 42 H 9.172647 8.482757 10.282018 9.669711 10.513982 43 H 2.926499 4.321262 4.262382 5.322712 5.304159 44 H 9.613593 8.111430 10.314283 8.924657 10.002822 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320177 3.263548 0.000000 34 H 9.958601 2.611845 1.780343 0.000000 35 H 8.257354 3.059554 4.242086 4.737531 0.000000 36 H 9.989854 2.501010 4.711166 4.534435 1.776647 37 H 9.054039 2.479002 4.849975 4.878903 1.774639 38 H 8.686716 4.034336 2.585391 3.458181 3.474125 39 H 10.530985 4.299395 4.528266 4.585516 3.528658 40 H 13.938378 4.494639 6.149186 4.652196 6.463426 41 H 13.012010 5.787592 6.604600 6.125182 5.557257 42 H 11.782234 4.908980 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663678 5.376069 5.918429 44 H 10.974832 6.969640 4.762684 5.188529 7.113234 45 H 4.582564 6.843821 5.922697 7.083069 6.687670 46 H 4.600573 5.566142 4.424559 5.963763 3.823652 47 H 2.673619 8.956554 7.701457 9.117120 8.181578 48 H 2.675608 8.044559 6.641030 8.301225 6.083900 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136408 4.685588 2.431612 0.000000 40 H 4.968736 6.161685 6.061817 4.950633 0.000000 41 H 4.505100 6.273830 4.788150 2.502344 4.298725 42 H 6.416377 7.182847 4.510510 5.360220 4.660040 43 H 6.816812 5.595019 6.660495 8.341604 9.345373 44 H 7.260881 8.336728 3.672707 4.689560 7.132950 45 H 7.995298 6.722508 7.465067 9.317521 11.187418 46 H 5.528183 4.943607 4.332859 5.999808 9.475955 47 H 9.728084 8.523260 8.816513 10.754357 13.287978 48 H 7.844768 7.220356 6.403145 8.068162 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480480 7.601264 0.000000 44 H 5.831077 4.164493 9.289958 0.000000 45 H 11.663233 9.220829 2.266862 10.095182 0.000000 46 H 8.473810 7.927395 4.788896 7.359135 4.295808 47 H 13.209489 11.097339 4.713982 11.244227 2.455380 48 H 10.516996 10.071980 6.344096 8.886353 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703669786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3340. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2480 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3340. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2301 2163. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000327 -0.000001450 -0.000000917 2 9 0.000000206 -0.000001097 -0.000000312 3 9 0.000000002 0.000000433 -0.000000026 4 8 -0.000000221 0.000000723 0.000000251 5 7 0.000000034 -0.000000502 0.000000953 6 7 0.000000073 -0.000000216 -0.000000604 7 7 -0.000000195 0.000000141 0.000001649 8 7 -0.000000143 -0.000000386 0.000002164 9 7 -0.000000129 0.000001305 -0.000000045 10 6 0.000000112 0.000000063 -0.000000046 11 6 0.000000097 -0.000000111 -0.000000682 12 6 -0.000000032 -0.000000539 0.000000552 13 6 0.000000020 0.000000089 0.000000199 14 6 0.000000071 0.000000469 -0.000001194 15 6 0.000000090 -0.000000367 -0.000000831 16 6 0.000000112 -0.000000492 -0.000000073 17 6 -0.000000209 0.000000767 0.000000005 18 6 0.000000167 -0.000000406 -0.000000579 19 6 0.000000014 -0.000000345 -0.000000216 20 6 -0.000000107 0.000000880 0.000000150 21 6 -0.000000027 -0.000000836 0.000001902 22 6 0.000000226 -0.000001109 -0.000000883 23 6 -0.000000105 0.000000308 -0.000000086 24 6 0.000000037 -0.000000115 -0.000000547 25 6 -0.000000099 -0.000000144 0.000002316 26 6 0.000000050 -0.000000466 -0.000000687 27 6 -0.000000059 0.000000609 -0.000000173 28 6 0.000000099 -0.000000088 -0.000000552 29 6 -0.000000114 0.000001000 -0.000000183 30 6 -0.000000061 0.000000597 -0.000000228 31 6 -0.000000137 0.000000986 -0.000000137 32 1 0.000000085 -0.000000663 -0.000000905 33 1 0.000000008 -0.000000617 0.000000625 34 1 0.000000091 -0.000001162 0.000000450 35 1 -0.000000019 0.000000902 -0.000001068 36 1 -0.000000006 0.000000630 -0.000001275 37 1 0.000000127 0.000000302 -0.000001785 38 1 -0.000000074 0.000000607 0.000000748 39 1 -0.000000179 0.000001212 0.000000289 40 1 0.000000129 -0.000000800 -0.000000287 41 1 -0.000000195 0.000001408 0.000000281 42 1 -0.000000035 -0.000001474 0.000001649 43 1 0.000000274 -0.000001554 -0.000000900 44 1 -0.000000289 0.000000431 0.000002671 45 1 0.000000194 -0.000000999 -0.000000833 46 1 -0.000000117 0.000000897 -0.000000211 47 1 0.000000088 -0.000000360 -0.000000626 48 1 -0.000000185 0.000001540 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000047 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= -2.27D-12 DEPred=-2.21D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.21303121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 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 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.836363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730759 2.573137 2 9 0 -3.567915 -1.090225 1.752937 3 9 0 -7.014352 -1.105426 -1.411744 4 8 0 -0.869918 0.259100 -1.274034 5 7 0 -2.106295 2.040717 0.703464 6 7 0 1.543498 -1.027876 0.242237 7 7 0 -1.797444 2.734065 -0.414110 8 7 0 -3.462406 3.760868 0.708571 9 7 0 8.630843 0.988241 -1.660685 10 6 0 -1.555182 -0.221024 -0.146508 11 6 0 -0.890262 -1.574986 0.260695 12 6 0 -1.417044 0.802582 1.005366 13 6 0 -3.035684 -0.462147 -0.472675 14 6 0 -0.804284 -2.529819 -0.933106 15 6 0 0.472513 -1.397065 0.874960 16 6 0 -3.968321 -0.881651 0.476796 17 6 0 -3.517377 -0.273643 -1.770355 18 6 0 2.644709 -0.978645 1.067319 19 6 0 -5.305813 -1.104429 0.193787 20 6 0 -4.851180 -0.484641 -2.105992 21 6 0 -3.101069 2.664956 1.355249 22 6 0 2.396620 -1.327565 2.372471 23 6 0 -5.725538 -0.896830 -1.112136 24 6 0 3.938122 -0.566814 0.502327 25 6 0 -2.640818 3.753587 -0.366414 26 6 0 5.121917 -0.609037 1.254138 27 6 0 3.997736 -0.117038 -0.824947 28 6 0 6.328520 -0.209978 0.703439 29 6 0 5.199899 0.283708 -1.386326 30 6 0 6.375424 0.240861 -0.624062 31 6 0 7.618753 0.652862 -1.196228 32 1 0 -1.537155 -2.017065 1.025095 33 1 0 -0.355832 1.022704 1.147663 34 1 0 -1.831614 0.413293 1.935260 35 1 0 -0.144046 -2.117036 -1.697058 36 1 0 -1.793266 -2.690984 -1.369751 37 1 0 -0.407330 -3.496466 -0.612072 38 1 0 -1.048420 1.217775 -1.335585 39 1 0 -2.809550 0.040299 -2.529204 40 1 0 -5.992641 -1.428027 0.966610 41 1 0 -5.212724 -0.335091 -3.117047 42 1 0 -3.517925 2.295179 2.281797 43 1 0 3.079459 -1.364567 3.209120 44 1 0 -2.653830 4.514875 -1.134238 45 1 0 5.107772 -0.963909 2.279535 46 1 0 3.082814 -0.086404 -1.406044 47 1 0 7.238782 -0.247509 1.292384 48 1 0 5.236049 0.631797 -2.413256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083353 3.611167 6.201721 2.934840 0.000000 6 N 2.562674 5.330351 8.716562 3.127293 4.790614 7 N 5.942575 4.738760 6.553860 2.779428 1.350959 8 N 7.164035 4.963359 6.386930 4.786867 2.190430 9 N 9.355744 12.836764 15.786625 9.536540 11.044593 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840325 12 C 3.680115 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915044 4.113990 6.389283 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256465 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251337 9.972927 4.400744 5.641008 19 C 6.530437 2.334832 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965360 3.804929 6.098017 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146336 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627488 11.131507 5.191805 6.585943 25 C 7.083216 5.367837 6.620462 4.021355 2.089085 26 C 4.708440 8.717426 12.435527 6.561051 7.718256 27 C 4.974109 8.051810 11.071916 4.902776 6.652152 28 C 6.082934 9.990781 13.539131 7.479836 8.729933 29 C 6.292519 9.413672 12.293017 6.070905 7.799665 30 C 6.769715 10.309796 13.480320 7.274460 8.771622 31 C 8.195134 11.699464 14.739938 8.498155 10.005575 32 H 2.771163 2.347929 6.063741 3.303352 4.110105 33 H 3.289658 3.892082 7.444152 2.590751 2.073110 34 H 3.410946 2.304029 6.353717 3.353834 2.059437 35 H 4.378509 4.967865 6.950242 2.520290 5.186505 36 H 4.785717 3.932301 5.456693 3.092691 5.175443 37 H 3.819354 4.623047 7.071725 3.841414 5.939488 38 H 5.213693 4.605832 6.402766 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320667 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215853 41 H 8.354730 5.195418 2.597564 4.754968 5.467236 42 H 5.869579 3.426828 6.118117 4.878677 2.132741 43 H 2.448619 6.810530 11.104259 6.191328 6.690764 44 H 8.018339 6.370908 7.118914 4.616655 3.130240 45 H 4.440945 8.692571 12.672468 7.060905 7.972110 46 H 4.900065 7.430950 10.148458 3.969999 5.991788 47 H 6.784565 10.849284 14.532727 8.520221 9.639152 48 H 7.115453 9.891022 12.413433 6.222505 8.099939 6 7 8 9 10 6 N 0.000000 7 N 5.073941 0.000000 8 N 6.943242 2.255401 0.000000 9 N 7.610276 10.646644 12.631211 0.000000 10 C 3.225515 2.977054 4.497125 10.368711 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563390 2.426982 3.608746 10.397227 1.547147 13 C 4.669053 3.428182 4.405824 11.816211 1.535060 14 C 3.024788 5.381840 7.023778 10.095927 2.552081 15 C 1.297555 4.886782 6.489649 8.870036 2.556955 16 C 5.518745 4.310431 4.675752 12.915272 2.578405 17 C 5.498350 3.720736 4.735544 12.214075 2.547520 18 C 1.376899 5.975915 7.738768 6.866181 4.436941 19 C 6.849910 5.235668 5.228218 14.214384 3.868260 20 C 6.833826 4.748455 5.279659 13.569547 3.843523 21 C 6.037202 2.198828 1.322792 12.228859 3.601933 22 C 2.314201 6.469315 7.936554 7.777843 4.815228 23 C 7.395295 5.394494 5.489162 14.489999 4.333708 24 C 2.452437 6.680746 8.575499 5.396151 5.542287 25 C 6.382894 1.324001 1.353016 11.677868 4.126075 26 C 3.742252 7.863646 9.648021 4.833224 6.833448 27 C 2.826975 6.471606 8.546551 4.835885 5.595176 28 C 4.876280 8.714792 10.565504 3.510770 7.929394 29 C 4.212094 7.477450 9.566335 3.513263 6.886438 30 C 5.070274 8.547276 10.533245 2.592311 7.958386 31 C 6.465507 9.675117 11.665335 1.162981 9.275057 32 H 3.328932 4.971146 6.098466 10.937708 2.144468 33 H 2.938048 2.728761 4.164270 9.415324 2.158745 34 H 4.041618 3.302527 3.920523 11.078104 2.193748 35 H 2.791941 5.283262 7.165774 9.308208 2.826725 36 H 4.061826 5.508577 6.980820 11.058182 2.766534 37 H 3.260293 6.386793 7.984140 10.144001 3.501833 38 H 3.774984 1.925951 4.058722 9.687441 1.934130 39 H 5.269811 3.571324 4.975143 11.512406 2.705359 40 H 7.581439 6.068696 5.778694 15.052817 4.731482 41 H 7.577022 5.328201 5.871614 13.982723 4.713250 42 H 6.389092 3.228093 2.150899 12.839151 4.010025 43 H 3.357817 7.328763 8.678642 7.750392 5.835052 44 H 7.087618 2.103157 2.149015 11.834617 4.960986 45 H 4.105938 8.283281 9.911578 5.634559 7.129693 46 H 2.443910 5.723277 7.881180 5.656883 4.807865 47 H 5.843632 9.667227 11.442174 3.490778 8.910944 48 H 4.841600 7.608294 9.757049 3.495431 7.210151 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836067 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435588 5.908063 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905388 2.535113 3.622755 6.123519 5.431500 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550324 7.042411 5.329565 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145165 26 C 6.169788 6.694219 8.339659 6.602521 4.730932 27 C 5.215051 5.789264 7.050687 5.375184 4.117688 28 C 7.360033 7.817302 9.441142 7.677033 5.977576 29 C 6.577042 7.055024 8.319609 6.646169 5.503326 30 C 7.541239 7.980797 9.438543 7.701973 6.306682 31 C 8.915675 9.301347 10.737029 9.008121 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764700 1.090007 2.830959 4.236135 3.116189 35 H 2.164129 4.177055 3.549555 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942296 40 H 5.153075 5.090501 3.427544 5.633997 6.465877 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095846 2.875904 3.927151 6.401567 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358108 6.878751 8.610592 6.908367 4.862724 46 H 4.558424 5.182077 6.200676 4.615569 3.706007 47 H 8.301080 8.724012 10.427183 8.651742 6.875908 48 H 7.039290 7.481965 8.566454 6.976553 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755294 4.310229 6.809750 4.518645 4.996302 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799711 1.470285 9.264694 9.168527 25 C 4.894763 4.354077 7.237845 5.569232 5.086689 26 C 9.127486 9.159555 2.511587 10.493203 10.524666 27 C 8.107849 7.575965 2.480669 9.411099 8.948715 28 C 10.321213 10.152113 3.780704 11.679790 11.530569 29 C 9.427913 8.743513 3.760706 10.714181 10.106061 30 C 10.462551 9.972272 4.273898 11.786857 11.347207 31 C 11.807371 11.189344 5.703207 13.117340 12.554712 32 H 2.738679 3.843871 4.309070 3.965698 4.809864 33 H 4.138443 4.493408 3.607644 5.471461 5.750348 34 H 2.893011 4.128591 4.767418 4.172082 5.124039 35 H 4.569124 3.844845 4.088382 5.589679 4.998905 36 H 3.378503 2.996094 5.344814 4.159302 3.841983 37 H 4.550115 4.626079 4.298223 5.510571 5.572315 38 H 4.027175 2.917037 4.923150 5.084979 4.237066 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681459 4.797790 7.083144 4.371918 5.362616 43 H 7.574299 8.336879 2.219292 8.914746 9.587477 44 H 5.783235 4.907165 7.943559 6.353994 5.546874 45 H 9.253761 9.553600 2.745244 10.621339 10.892348 46 H 7.341390 6.612889 2.665625 8.600285 7.974759 47 H 11.254620 11.183739 4.657330 12.621731 12.560747 48 H 9.765416 8.823583 4.628496 10.997364 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065782 8.848586 0.000000 24 C 7.792434 2.540159 9.803149 0.000000 25 C 2.088318 7.661291 5.630096 7.918524 0.000000 26 C 8.851370 3.032193 11.106276 1.402987 9.050896 27 C 7.930055 3.775238 9.758720 1.402678 7.698206 28 C 9.879639 4.415258 12.209357 2.425239 9.864251 29 C 9.060500 4.958138 10.992454 2.425382 8.634647 30 C 9.979871 5.222073 12.164121 2.803842 9.679785 31 C 11.201480 6.627848 13.434237 4.233172 10.749971 32 H 4.947338 4.214904 4.833760 5.688161 6.037781 33 H 3.205685 3.820983 6.133927 4.623966 3.869278 34 H 2.649135 4.593441 5.115241 6.025260 4.136433 35 H 6.397500 4.862027 5.743178 4.889230 6.516801 36 H 6.149965 5.780855 4.329910 6.392620 6.577046 37 H 7.006405 4.633979 5.940666 5.357957 7.590263 38 H 3.680800 5.665398 5.137794 5.606093 3.147279 39 H 4.697104 7.280224 3.374801 7.422253 4.300539 40 H 5.026404 8.506835 2.162106 9.978842 6.313541 41 H 5.784531 9.435143 2.144341 9.843350 5.558595 42 H 1.081201 6.936450 5.155702 8.182307 3.147903 43 H 7.607420 1.080565 9.819370 2.949652 8.467675 44 H 3.133651 8.481637 6.222736 8.482673 1.081334 45 H 9.022640 2.737011 11.352028 2.164309 9.449680 46 H 7.309934 4.035904 8.850438 2.145746 6.970389 47 H 10.742389 5.077365 13.201399 3.408886 10.787347 48 H 9.372455 5.899546 11.143878 3.409092 8.716660 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076997 7.516409 8.392071 33 H 5.716611 4.913629 6.811564 6.150883 7.004291 34 H 7.061209 6.471577 8.276088 7.777654 8.598566 35 H 6.222055 4.681338 7.161939 5.866674 7.015303 36 H 7.683687 6.360638 8.741678 7.599568 8.710871 37 H 6.510956 5.556119 7.609419 6.806630 7.744257 38 H 6.936639 5.244632 7.785586 6.317954 7.521575 39 H 8.811553 7.019144 9.696233 8.094238 9.382619 40 H 11.148399 10.234060 12.384018 11.564571 12.581115 41 H 11.224397 9.493884 12.157799 10.573600 11.867260 42 H 9.172645 8.482676 10.281999 9.669622 10.513923 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613587 8.111326 10.314258 8.924539 10.002745 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320133 3.263548 0.000000 34 H 9.958566 2.611847 1.780344 0.000000 35 H 8.257373 3.059554 4.242081 4.737529 0.000000 36 H 9.989871 2.501010 4.711165 4.534436 1.776647 37 H 9.054069 2.479002 4.849971 4.878904 1.774639 38 H 8.686681 4.034336 2.585392 3.458180 3.474121 39 H 10.530980 4.299393 4.528267 4.585512 3.528664 40 H 13.938365 4.494635 6.149185 4.652192 6.463430 41 H 13.012009 5.787589 6.604601 6.125177 5.557265 42 H 11.782167 4.908991 3.592253 2.550534 6.832422 43 H 6.639450 5.148674 4.663678 5.376072 5.918427 44 H 10.974742 6.969643 4.762681 5.188529 7.113229 45 H 4.582565 6.843816 5.922730 7.083099 6.687644 46 H 4.600573 5.566149 4.424458 5.963691 3.823713 47 H 2.673619 8.956553 7.701463 9.117128 8.181567 48 H 2.675608 8.044566 6.640940 8.301156 6.083950 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812332 0.000000 39 H 3.136411 4.685591 2.431615 0.000000 40 H 4.968742 6.161686 6.061823 4.950633 0.000000 41 H 4.505104 6.273835 4.788155 2.502344 4.298725 42 H 6.416391 7.182857 4.510511 5.360225 4.660064 43 H 6.816810 5.595016 6.660498 8.341609 9.345367 44 H 7.260885 8.336727 3.672704 4.689564 7.132973 45 H 7.995274 6.722469 7.465088 9.317531 11.187419 46 H 5.528229 4.943686 4.332775 5.999791 9.475934 47 H 9.728074 8.523245 8.816518 10.754363 13.287976 48 H 7.844811 7.220427 6.403069 8.068146 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480483 7.601259 0.000000 44 H 5.831093 4.164493 9.289952 0.000000 45 H 11.663239 9.220862 2.266872 10.095216 0.000000 46 H 8.473802 7.927286 4.788889 7.358990 4.295807 47 H 13.209494 11.097339 4.713985 11.244224 2.455381 48 H 10.516989 10.071863 6.344090 8.886191 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708626050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000200 -0.000001250 -0.000000905 2 9 0.000000145 -0.000001128 -0.000000221 3 9 -0.000000098 0.000000404 -0.000000063 4 8 -0.000000011 0.000000534 0.000000265 5 7 -0.000000164 -0.000000387 0.000001576 6 7 0.000000032 0.000000068 -0.000000604 7 7 -0.000000104 0.000000112 0.000001630 8 7 -0.000000119 -0.000000729 0.000002488 9 7 -0.000000212 0.000001253 -0.000000018 10 6 -0.000000108 -0.000000068 0.000000110 11 6 0.000000090 -0.000000279 -0.000000781 12 6 0.000000096 -0.000000683 0.000000603 13 6 -0.000000038 0.000000116 -0.000000157 14 6 0.000000018 0.000000438 -0.000001286 15 6 0.000000181 -0.000000513 -0.000000665 16 6 0.000000048 -0.000000397 -0.000000238 17 6 -0.000000034 0.000000776 0.000000288 18 6 0.000000082 -0.000000489 -0.000000735 19 6 0.000000069 -0.000000375 -0.000000149 20 6 -0.000000133 0.000000900 0.000000127 21 6 -0.000000060 -0.000000925 0.000001521 22 6 0.000000210 -0.000001223 -0.000000784 23 6 0.000000029 0.000000323 0.000000063 24 6 0.000000082 -0.000000071 -0.000000517 25 6 -0.000000276 0.000000215 0.000002141 26 6 0.000000157 -0.000000414 -0.000000597 27 6 -0.000000054 0.000000622 -0.000000400 28 6 0.000000014 -0.000000087 -0.000000469 29 6 -0.000000124 0.000000954 -0.000000161 30 6 -0.000000058 0.000000642 -0.000000309 31 6 -0.000000082 0.000000995 -0.000000155 32 1 0.000000238 -0.000000597 -0.000000928 33 1 0.000000050 -0.000000659 0.000000617 34 1 0.000000134 -0.000001092 0.000000355 35 1 -0.000000031 0.000000878 -0.000001070 36 1 0.000000057 0.000000646 -0.000001246 37 1 0.000000109 0.000000296 -0.000001795 38 1 -0.000000234 0.000000711 0.000000795 39 1 -0.000000195 0.000001206 0.000000257 40 1 0.000000141 -0.000000807 -0.000000286 41 1 -0.000000218 0.000001417 0.000000202 42 1 0.000000142 -0.000001304 0.000001386 43 1 0.000000301 -0.000001604 -0.000000890 44 1 -0.000000303 0.000000531 0.000002611 45 1 0.000000213 -0.000000974 -0.000000821 46 1 -0.000000079 0.000000874 -0.000000219 47 1 0.000000114 -0.000000361 -0.000000563 48 1 -0.000000218 0.000001505 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000046 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= 2.50D-11 DEPred=-1.84D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.24207560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 -0.00001 -0.00001 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.903958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730730 2.573137 2 9 0 -3.567919 -1.090237 1.752927 3 9 0 -7.014342 -1.105432 -1.411770 4 8 0 -0.869916 0.259131 -1.274019 5 7 0 -2.106319 2.040717 0.703493 6 7 0 1.543505 -1.027864 0.242234 7 7 0 -1.797474 2.734081 -0.414072 8 7 0 -3.462461 3.760844 0.708607 9 7 0 8.630868 0.988167 -1.660709 10 6 0 -1.555183 -0.221010 -0.146501 11 6 0 -0.890255 -1.574972 0.260690 12 6 0 -1.417056 0.802586 1.005383 13 6 0 -3.035682 -0.462138 -0.472678 14 6 0 -0.804272 -2.529795 -0.933119 15 6 0 0.472518 -1.397048 0.874957 16 6 0 -3.968320 -0.881655 0.476786 17 6 0 -3.517370 -0.273626 -1.770358 18 6 0 2.644715 -0.978631 1.067317 19 6 0 -5.305810 -1.104438 0.193769 20 6 0 -4.851170 -0.484629 -2.106002 21 6 0 -3.101110 2.664932 1.355276 22 6 0 2.396623 -1.327543 2.372470 23 6 0 -5.725530 -0.896832 -1.112155 24 6 0 3.938131 -0.566813 0.502322 25 6 0 -2.640865 3.753588 -0.366372 26 6 0 5.121915 -0.608978 1.254154 27 6 0 3.997760 -0.117110 -0.824975 28 6 0 6.328523 -0.209938 0.703451 29 6 0 5.199927 0.283617 -1.386360 30 6 0 6.375442 0.240825 -0.624076 31 6 0 7.618775 0.652805 -1.196248 32 1 0 -1.537146 -2.017060 1.025087 33 1 0 -0.355845 1.022717 1.147682 34 1 0 -1.831622 0.413285 1.935273 35 1 0 -0.144036 -2.117001 -1.697068 36 1 0 -1.793254 -2.690961 -1.369765 37 1 0 -0.407313 -3.496442 -0.612093 38 1 0 -1.048431 1.217804 -1.335564 39 1 0 -2.809541 0.040326 -2.529202 40 1 0 -5.992639 -1.428047 0.966586 41 1 0 -5.212710 -0.335073 -3.117059 42 1 0 -3.517964 2.295139 2.281818 43 1 0 3.079461 -1.364548 3.209121 44 1 0 -2.653886 4.514885 -1.134188 45 1 0 5.107760 -0.963787 2.279573 46 1 0 3.082847 -0.086519 -1.406088 47 1 0 7.238775 -0.247424 1.292412 48 1 0 5.236089 0.631648 -2.413309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083336 3.611158 6.201716 2.934841 0.000000 6 N 2.562674 5.330361 8.716564 3.127296 4.790633 7 N 5.942559 4.738752 6.553852 2.779433 1.350959 8 N 7.164018 4.963337 6.386901 4.786866 2.190430 9 N 9.355745 12.836787 15.786631 9.536558 11.044660 10 C 3.867710 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680099 2.961049 6.388487 2.406320 1.448859 13 C 5.016751 2.372994 4.138291 2.419280 2.917426 14 C 3.915052 4.113990 6.389278 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027071 4.300934 16 C 5.226467 1.353649 3.590956 3.737220 3.472565 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251347 9.972929 4.400743 5.641024 19 C 6.530438 2.334832 2.344533 4.867328 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965342 3.804908 6.097997 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146328 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002445 24 C 3.981114 7.627501 11.131510 5.191810 6.585975 25 C 7.083201 5.367821 6.620440 4.021357 2.089085 26 C 4.708440 8.717431 12.435527 6.561045 7.718257 27 C 4.974111 8.051836 11.071923 4.902802 6.652234 28 C 6.082935 9.990790 13.539132 7.479835 8.729949 29 C 6.292521 9.413699 12.293025 6.070933 7.799752 30 C 6.769716 10.309815 13.480325 7.274474 8.771677 31 C 8.195135 11.699485 14.739944 8.498171 10.005637 32 H 2.771163 2.347934 6.063746 3.303351 4.110102 33 H 3.289641 3.892083 7.444151 2.590747 2.073111 34 H 3.410927 2.304030 6.353722 3.353833 2.059436 35 H 4.378516 4.967865 6.950234 2.520293 5.186508 36 H 4.785724 3.932297 5.456686 3.092695 5.175441 37 H 3.819369 4.623048 7.071721 3.841417 5.939489 38 H 5.213680 4.605828 6.402760 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215844 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869561 3.426805 6.118098 4.878674 2.132741 43 H 2.448618 6.810537 11.104261 6.191321 6.690764 44 H 8.018325 6.370893 7.118890 4.616659 3.130240 45 H 4.440945 8.692569 12.672467 7.060889 7.972077 46 H 4.900068 7.430984 10.148470 3.970045 5.991904 47 H 6.784564 10.849288 14.532726 8.520214 9.639150 48 H 7.115455 9.891055 12.413443 6.222544 8.100055 6 7 8 9 10 6 N 0.000000 7 N 5.073963 0.000000 8 N 6.943265 2.255401 0.000000 9 N 7.610275 10.646720 12.631311 0.000000 10 C 3.225523 2.977056 4.497119 10.368731 0.000000 11 C 2.494565 4.454917 5.940354 10.045559 1.562417 12 C 3.563406 2.426982 3.608746 10.397272 1.547147 13 C 4.669057 3.428179 4.405809 11.816226 1.535060 14 C 3.024782 5.381844 7.023772 10.095906 2.552082 15 C 1.297555 4.886787 6.489653 8.870036 2.556954 16 C 5.518751 4.310424 4.675728 12.915288 2.578404 17 C 5.498350 3.720733 4.735529 12.214083 2.547520 18 C 1.376899 5.975933 7.738791 6.866182 4.436946 19 C 6.849915 5.235659 5.228190 14.214398 3.868260 20 C 6.833826 4.748450 5.279638 13.569553 3.843523 21 C 6.037222 2.198828 1.322792 12.228942 3.601928 22 C 2.314201 6.469316 7.936560 7.777845 4.815226 23 C 7.395297 5.394486 5.489135 14.490008 4.333707 24 C 2.452437 6.680781 8.575543 5.396151 5.542297 25 C 6.382918 1.324002 1.353016 11.677964 4.126073 26 C 3.742254 7.863648 9.648030 4.833224 6.833447 27 C 2.826973 6.471697 8.546654 4.835885 5.595203 28 C 4.876281 8.714810 10.565533 3.510770 7.929398 29 C 4.212092 7.477549 9.566450 3.513263 6.886466 30 C 5.070274 8.547337 10.533323 2.592311 7.958403 31 C 6.465507 9.675187 11.665426 1.162981 9.275076 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938070 2.728761 4.164275 9.415375 2.158745 34 H 4.041631 3.302527 3.920522 11.078144 2.193748 35 H 2.791936 5.283269 7.165772 9.308187 2.826725 36 H 4.061821 5.508579 6.980808 11.058162 2.766534 37 H 3.260283 6.386797 7.984133 10.143966 3.501833 38 H 3.774997 1.925956 4.058723 9.687481 1.934129 39 H 5.269809 3.571326 4.975135 11.512412 2.705360 40 H 7.581445 6.068685 5.778663 15.052832 4.731482 41 H 7.577021 5.328197 5.871595 13.982724 4.713250 42 H 6.389110 3.228093 2.150898 12.839230 4.010019 43 H 3.357817 7.328764 8.678650 7.750395 5.835049 44 H 7.087643 2.103157 2.149015 11.834722 4.960985 45 H 4.105943 8.283248 9.911546 5.634558 7.129681 46 H 2.443904 5.723409 7.881319 5.656883 4.807907 47 H 5.843635 9.667226 11.442181 3.490778 8.910941 48 H 4.841597 7.608428 9.757203 3.495431 7.210189 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488343 17 C 3.566565 3.643390 1.396974 3.626591 4.917213 18 C 3.674545 4.435600 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854417 5.825695 20 C 4.741194 4.809447 2.442182 4.683560 6.169302 21 C 4.905383 2.535113 3.622742 6.123512 5.431502 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550347 7.042418 5.329557 3.583102 25 C 5.643704 3.476757 4.235508 6.570782 6.145170 26 C 6.169790 6.694217 8.339658 6.602529 4.730934 27 C 5.215048 5.789325 7.050706 5.375151 4.117686 28 C 7.360035 7.817311 9.441144 7.677034 5.977577 29 C 6.577039 7.055085 8.319629 6.646136 5.503325 30 C 7.541239 7.980835 9.438555 7.701956 6.306682 31 C 8.915674 9.301389 10.737043 9.008102 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141396 2.572126 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177058 3.549551 1.090838 2.741129 36 H 2.172377 4.241194 2.704819 1.093032 3.441906 37 H 2.164955 4.702920 4.016810 1.093180 2.718985 38 H 3.220659 2.405893 2.741522 3.777046 3.746618 39 H 3.751845 3.874706 2.129061 3.629614 4.942292 40 H 5.153077 5.090500 3.427544 5.633994 6.465881 41 H 5.624069 5.718023 3.427586 5.387088 7.027503 42 H 5.095839 2.875903 3.927139 6.401557 5.615644 43 H 4.949361 5.456335 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035287 7.286220 6.982981 45 H 6.358114 6.878724 8.610585 6.908392 4.862728 46 H 4.558419 5.182164 6.200705 4.615516 3.706005 47 H 8.301083 8.724008 10.427181 8.651752 6.875910 48 H 7.039285 7.482046 8.566481 6.976506 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391475 8.154893 2.424832 0.000000 21 C 3.755274 4.310219 6.809770 4.518623 4.996287 22 C 6.656195 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799713 1.470285 9.264702 9.168529 25 C 4.894746 4.354066 7.237867 5.569211 5.086673 26 C 9.127488 9.159551 2.511588 10.493205 10.524663 27 C 8.107869 7.575976 2.480669 9.411114 8.948724 28 C 10.321219 10.152112 3.780704 11.679795 11.530568 29 C 9.427934 8.743526 3.760706 10.714197 10.106069 30 C 10.462565 9.972278 4.273898 11.786868 11.347211 31 C 11.807387 11.189352 5.703208 13.117353 12.554717 32 H 2.738684 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493407 3.607661 5.471462 5.750347 34 H 2.893015 4.128595 4.767428 4.172087 5.124044 35 H 4.569121 3.844838 4.088379 5.589674 4.998897 36 H 3.378498 2.996091 5.344812 4.159296 3.841978 37 H 4.550114 4.626076 4.298217 5.510569 5.572311 38 H 4.027170 2.917031 4.923158 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681438 4.797780 7.083163 4.371895 5.362603 43 H 7.574303 8.336876 2.219293 8.914751 9.587476 44 H 5.783219 4.907153 7.943583 6.353972 5.546856 45 H 9.253757 9.553592 2.745246 10.621337 10.892343 46 H 7.341418 6.612909 2.665625 8.600307 7.974772 47 H 11.254621 11.183734 4.657330 12.621732 12.560743 48 H 9.765443 8.823601 4.628496 10.997386 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065763 8.848587 0.000000 24 C 7.792472 2.540160 9.803153 0.000000 25 C 2.088318 7.661295 5.630076 7.918566 0.000000 26 C 8.851376 3.032191 11.106275 1.402987 9.050903 27 C 7.930146 3.775241 9.758730 1.402679 7.698309 28 C 9.879662 4.415258 12.209359 2.425239 9.864278 29 C 9.060599 4.958140 10.992464 2.425382 8.634762 30 C 9.979938 5.222075 12.164128 2.803843 9.679861 31 C 11.201556 6.627850 13.434245 4.233172 10.750059 32 H 4.947329 4.214903 4.833765 5.688159 6.037776 33 H 3.205689 3.820983 6.133926 4.623995 3.869281 34 H 2.649134 4.593438 5.115246 6.025279 4.136432 35 H 6.397497 4.862030 5.743171 4.889222 6.516803 36 H 6.149953 5.780856 4.329903 6.392612 6.577040 37 H 7.006398 4.633983 5.940662 5.357942 7.590262 38 H 3.680800 5.665395 5.137787 5.606111 3.147281 39 H 4.697099 7.280219 3.374801 7.422252 4.300535 40 H 5.026380 8.506840 2.162106 9.978851 6.313518 41 H 5.784519 9.435140 2.144341 9.843349 5.558580 42 H 1.081200 6.936453 5.155684 8.182343 3.147902 43 H 7.607425 1.080565 9.819371 2.949653 8.467680 44 H 3.133651 8.481642 6.222713 8.482718 1.081334 45 H 9.022608 2.737008 11.352025 2.164310 9.449648 46 H 7.310057 4.035907 8.850453 2.145746 6.970532 47 H 10.742393 5.077364 13.201398 3.408886 10.787352 48 H 9.372586 5.899549 11.143893 3.409092 8.716815 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137403 8.076997 7.516405 8.392069 33 H 5.716610 4.913702 6.811575 6.150955 7.004335 34 H 7.061206 6.471629 8.276095 7.777708 8.598599 35 H 6.222065 4.681302 7.161941 5.866639 7.015287 36 H 7.683695 6.360609 8.741679 7.599538 8.710856 37 H 6.510967 5.556067 7.609419 6.806576 7.744229 38 H 6.936638 5.244686 7.785593 6.318011 7.521608 39 H 8.811547 7.019153 9.696230 8.094248 9.382622 40 H 11.148403 10.234077 12.384024 11.564588 12.581128 41 H 11.224393 9.493888 12.157796 10.573604 11.867261 42 H 9.172650 8.482760 10.282021 9.669715 10.513986 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613596 8.111435 10.314287 8.924663 10.002827 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320181 3.263548 0.000000 34 H 9.958604 2.611845 1.780343 0.000000 35 H 8.257353 3.059554 4.242087 4.737531 0.000000 36 H 9.989853 2.501010 4.711167 4.534435 1.776647 37 H 9.054037 2.479002 4.849975 4.878903 1.774639 38 H 8.686719 4.034336 2.585391 3.458181 3.474125 39 H 10.530986 4.299395 4.528266 4.585516 3.528657 40 H 13.938378 4.494640 6.149186 4.652196 6.463426 41 H 13.012010 5.787592 6.604600 6.125182 5.557256 42 H 11.782239 4.908980 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663678 5.376069 5.918430 44 H 10.974838 6.969640 4.762684 5.188529 7.113233 45 H 4.582564 6.843821 5.922698 7.083070 6.687671 46 H 4.600573 5.566142 4.424563 5.963766 3.823651 47 H 2.673619 8.956554 7.701459 9.117122 8.181578 48 H 2.675608 8.044559 6.641034 8.301228 6.083898 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136409 4.685588 2.431612 0.000000 40 H 4.968735 6.161684 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788149 2.502343 4.298725 42 H 6.416376 7.182847 4.510510 5.360220 4.660039 43 H 6.816812 5.595019 6.660495 8.341604 9.345373 44 H 7.260881 8.336728 3.672707 4.689560 7.132949 45 H 7.995298 6.722507 7.465067 9.317521 11.187418 46 H 5.528182 4.943605 4.332861 5.999809 9.475956 47 H 9.728084 8.523258 8.816515 10.754357 13.287978 48 H 7.844767 7.220353 6.403148 8.068162 11.905897 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480480 7.601265 0.000000 44 H 5.831076 4.164493 9.289958 0.000000 45 H 11.663233 9.220831 2.266862 10.095184 0.000000 46 H 8.473810 7.927399 4.788896 7.359140 4.295808 47 H 13.209489 11.097342 4.713982 11.244230 2.455380 48 H 10.516996 10.071985 6.344096 8.886359 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703112783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000319 -0.000001446 -0.000000956 2 9 0.000000195 -0.000001090 -0.000000360 3 9 -0.000000017 0.000000431 -0.000000028 4 8 -0.000000189 0.000000734 0.000000236 5 7 0.000000081 -0.000000614 0.000001015 6 7 0.000000084 -0.000000199 -0.000000610 7 7 -0.000000223 0.000000133 0.000001655 8 7 -0.000000128 -0.000000358 0.000002090 9 7 -0.000000123 0.000001310 -0.000000048 10 6 0.000000090 0.000000059 -0.000000029 11 6 0.000000080 -0.000000089 -0.000000668 12 6 -0.000000039 -0.000000539 0.000000554 13 6 -0.000000010 0.000000083 0.000000201 14 6 0.000000082 0.000000464 -0.000001203 15 6 0.000000064 -0.000000401 -0.000000801 16 6 0.000000106 -0.000000499 -0.000000035 17 6 -0.000000189 0.000000768 0.000000028 18 6 0.000000152 -0.000000425 -0.000000583 19 6 0.000000071 -0.000000344 -0.000000165 20 6 -0.000000125 0.000000880 0.000000132 21 6 0.000000013 -0.000000825 0.000001844 22 6 0.000000251 -0.000001102 -0.000000867 23 6 -0.000000114 0.000000311 -0.000000115 24 6 0.000000035 -0.000000115 -0.000000545 25 6 -0.000000166 -0.000000051 0.000002353 26 6 0.000000080 -0.000000462 -0.000000675 27 6 -0.000000058 0.000000616 -0.000000198 28 6 0.000000104 -0.000000086 -0.000000555 29 6 -0.000000097 0.000000995 -0.000000172 30 6 -0.000000060 0.000000601 -0.000000235 31 6 -0.000000159 0.000000974 -0.000000125 32 1 0.000000088 -0.000000655 -0.000000910 33 1 0.000000012 -0.000000615 0.000000625 34 1 0.000000097 -0.000001161 0.000000440 35 1 -0.000000018 0.000000903 -0.000001070 36 1 -0.000000005 0.000000633 -0.000001272 37 1 0.000000124 0.000000303 -0.000001780 38 1 -0.000000073 0.000000597 0.000000753 39 1 -0.000000174 0.000001214 0.000000281 40 1 0.000000119 -0.000000802 -0.000000292 41 1 -0.000000201 0.000001408 0.000000272 42 1 -0.000000038 -0.000001479 0.000001661 43 1 0.000000275 -0.000001549 -0.000000903 44 1 -0.000000283 0.000000407 0.000002688 45 1 0.000000191 -0.000000999 -0.000000830 46 1 -0.000000120 0.000000897 -0.000000210 47 1 0.000000083 -0.000000358 -0.000000628 48 1 -0.000000189 0.000001543 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002688 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000046 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.50D-11 DEPred=-1.90D-11 R= 7.88D-01 Trust test= 7.88D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.28147007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79057 -0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 0.00000 0.00000 0.00001 0.00001 -0.71126 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 0.00000 0.00000 0.00001 0.00001 3.11002 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 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D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.879490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730762 2.573136 2 9 0 -3.567914 -1.090224 1.752937 3 9 0 -7.014353 -1.105423 -1.411742 4 8 0 -0.869918 0.259099 -1.274035 5 7 0 -2.106293 2.040717 0.703463 6 7 0 1.543497 -1.027876 0.242236 7 7 0 -1.797442 2.734064 -0.414111 8 7 0 -3.462402 3.760869 0.708571 9 7 0 8.630841 0.988245 -1.660683 10 6 0 -1.555182 -0.221025 -0.146508 11 6 0 -0.890263 -1.574988 0.260694 12 6 0 -1.417043 0.802581 1.005365 13 6 0 -3.035684 -0.462147 -0.472675 14 6 0 -0.804285 -2.529821 -0.933106 15 6 0 0.472512 -1.397067 0.874960 16 6 0 -3.968321 -0.881651 0.476796 17 6 0 -3.517378 -0.273643 -1.770355 18 6 0 2.644708 -0.978646 1.067319 19 6 0 -5.305814 -1.104427 0.193788 20 6 0 -4.851181 -0.484640 -2.105991 21 6 0 -3.101066 2.664957 1.355249 22 6 0 2.396620 -1.327568 2.372470 23 6 0 -5.725539 -0.896829 -1.112135 24 6 0 3.938121 -0.566814 0.502327 25 6 0 -2.640815 3.753587 -0.366415 26 6 0 5.121915 -0.609035 1.254139 27 6 0 3.997735 -0.117039 -0.824947 28 6 0 6.328519 -0.209974 0.703441 29 6 0 5.199898 0.283708 -1.386326 30 6 0 6.375423 0.240863 -0.624061 31 6 0 7.618752 0.652865 -1.196227 32 1 0 -1.537156 -2.017066 1.025095 33 1 0 -0.355830 1.022702 1.147662 34 1 0 -1.831613 0.413293 1.935259 35 1 0 -0.144046 -2.117037 -1.697059 36 1 0 -1.793267 -2.690985 -1.369752 37 1 0 -0.407332 -3.496468 -0.612072 38 1 0 -1.048419 1.217774 -1.335586 39 1 0 -2.809550 0.040299 -2.529204 40 1 0 -5.992641 -1.428025 0.966612 41 1 0 -5.212725 -0.335090 -3.117046 42 1 0 -3.517921 2.295180 2.281797 43 1 0 3.079459 -1.364571 3.209120 44 1 0 -2.653827 4.514875 -1.134239 45 1 0 5.107771 -0.963905 2.279536 46 1 0 3.082814 -0.086407 -1.406045 47 1 0 7.238780 -0.247504 1.292386 48 1 0 5.236049 0.631796 -2.413257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083354 3.611167 6.201721 2.934840 0.000000 6 N 2.562674 5.330350 8.716563 3.127292 4.790612 7 N 5.942576 4.738760 6.553860 2.779428 1.350959 8 N 7.164035 4.963360 6.386931 4.786867 2.190430 9 N 9.355744 12.836763 15.786625 9.536539 11.044589 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840324 12 C 3.680116 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915043 4.113990 6.389284 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256465 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251336 9.972927 4.400744 5.641006 19 C 6.530436 2.334832 2.344533 4.867328 4.515378 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965361 3.804930 6.098018 4.204677 1.343158 22 C 1.713465 6.001318 10.145739 5.146336 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627486 11.131507 5.191804 6.585940 25 C 7.083217 5.367837 6.620463 4.021355 2.089085 26 C 4.708440 8.717424 12.435527 6.561051 7.718252 27 C 4.974109 8.051809 11.071916 4.902775 6.652150 28 C 6.082935 9.990779 13.539131 7.479835 8.729929 29 C 6.292519 9.413671 12.293017 6.070905 7.799662 30 C 6.769715 10.309795 13.480320 7.274460 8.771619 31 C 8.195134 11.699462 14.739938 8.498154 10.005571 32 H 2.771163 2.347929 6.063741 3.303351 4.110105 33 H 3.289659 3.892082 7.444152 2.590751 2.073110 34 H 3.410947 2.304029 6.353716 3.353834 2.059437 35 H 4.378508 4.967865 6.950244 2.520290 5.186505 36 H 4.785717 3.932302 5.456694 3.092690 5.175443 37 H 3.819353 4.623046 7.071725 3.841414 5.939488 38 H 5.213694 4.605832 6.402766 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320668 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215853 41 H 8.354731 5.195418 2.597564 4.754969 5.467236 42 H 5.869580 3.426829 6.118119 4.878677 2.132741 43 H 2.448619 6.810529 11.104259 6.191329 6.690764 44 H 8.018340 6.370909 7.118915 4.616655 3.130240 45 H 4.440945 8.692570 12.672468 7.060904 7.972106 46 H 4.900065 7.430949 10.148459 3.969999 5.991787 47 H 6.784565 10.849282 14.532727 8.520220 9.639148 48 H 7.115453 9.891021 12.413433 6.222504 8.099937 6 7 8 9 10 6 N 0.000000 7 N 5.073940 0.000000 8 N 6.943240 2.255401 0.000000 9 N 7.610276 10.646639 12.631205 0.000000 10 C 3.225515 2.977054 4.497125 10.368710 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563388 2.426982 3.608746 10.397224 1.547147 13 C 4.669053 3.428182 4.405825 11.816210 1.535060 14 C 3.024789 5.381839 7.023779 10.095928 2.552081 15 C 1.297555 4.886782 6.489649 8.870036 2.556955 16 C 5.518744 4.310431 4.675753 12.915271 2.578405 17 C 5.498350 3.720736 4.735545 12.214075 2.547520 18 C 1.376899 5.975914 7.738766 6.866181 4.436941 19 C 6.849910 5.235668 5.228219 14.214383 3.868260 20 C 6.833826 4.748455 5.279660 13.569547 3.843523 21 C 6.037200 2.198828 1.322792 12.228854 3.601934 22 C 2.314201 6.469315 7.936554 7.777843 4.815229 23 C 7.395295 5.394494 5.489163 14.489999 4.333708 24 C 2.452437 6.680744 8.575495 5.396151 5.542286 25 C 6.382892 1.324001 1.353016 11.677863 4.126076 26 C 3.742252 7.863643 9.648016 4.833224 6.833447 27 C 2.826975 6.471604 8.546549 4.835885 5.595175 28 C 4.876280 8.714788 10.565498 3.510769 7.929393 29 C 4.212094 7.477448 9.566331 3.513263 6.886437 30 C 5.070274 8.547272 10.533240 2.592311 7.958385 31 C 6.465507 9.675113 11.665329 1.162981 9.275056 32 H 3.328932 4.971146 6.098467 10.937709 2.144468 33 H 2.938046 2.728761 4.164270 9.415320 2.158745 34 H 4.041616 3.302527 3.920524 11.078101 2.193748 35 H 2.791942 5.283262 7.165774 9.308209 2.826725 36 H 4.061827 5.508577 6.980821 11.058183 2.766534 37 H 3.260295 6.386793 7.984140 10.144004 3.501833 38 H 3.774984 1.925951 4.058722 9.687438 1.934130 39 H 5.269811 3.571324 4.975143 11.512406 2.705359 40 H 7.581439 6.068696 5.778695 15.052816 4.731482 41 H 7.577023 5.328201 5.871615 13.982723 4.713250 42 H 6.389090 3.228093 2.150899 12.839146 4.010025 43 H 3.357817 7.328763 8.678642 7.750392 5.835052 44 H 7.087617 2.103157 2.149015 11.834611 4.960986 45 H 4.105938 8.283277 9.911573 5.634558 7.129692 46 H 2.443909 5.723276 7.881179 5.656883 4.807865 47 H 5.843633 9.667223 11.442167 3.490778 8.910942 48 H 4.841600 7.608292 9.757046 3.495431 7.210151 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836067 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435587 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854421 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169303 21 C 4.905388 2.535113 3.622756 6.123519 5.431499 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550322 7.042410 5.329566 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145165 26 C 6.169788 6.694216 8.339658 6.602523 4.730932 27 C 5.215051 5.789263 7.050687 5.375184 4.117688 28 C 7.360033 7.817298 9.441141 7.677034 5.977576 29 C 6.577042 7.055022 8.319608 6.646169 5.503326 30 C 7.541239 7.980795 9.438542 7.701974 6.306682 31 C 8.915675 9.301344 10.737029 9.008122 7.717563 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764700 1.090007 2.830959 4.236135 3.116188 35 H 2.164129 4.177054 3.549556 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777043 3.746617 39 H 3.751846 3.874704 2.129061 3.629619 4.942296 40 H 5.153075 5.090501 3.427544 5.633997 6.465877 41 H 5.624070 5.718022 3.427586 5.387094 7.027505 42 H 5.095846 2.875904 3.927152 6.401567 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358109 6.878748 8.610592 6.908369 4.862724 46 H 4.558424 5.182076 6.200676 4.615569 3.706007 47 H 8.301080 8.724009 10.427182 8.651744 6.875909 48 H 7.039290 7.481963 8.566454 6.976553 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755294 4.310230 6.809748 4.518646 4.996303 22 C 6.656191 7.297200 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912749 7.799711 1.470285 9.264694 9.168528 25 C 4.894763 4.354077 7.237843 5.569232 5.086689 26 C 9.127485 9.159555 2.511587 10.493202 10.524666 27 C 8.107849 7.575965 2.480669 9.411098 8.948716 28 C 10.321212 10.152113 3.780704 11.679789 11.530569 29 C 9.427912 8.743513 3.760706 10.714181 10.106061 30 C 10.462550 9.972272 4.273898 11.786856 11.347207 31 C 11.807370 11.189344 5.703207 13.117340 12.554712 32 H 2.738679 3.843871 4.309070 3.965698 4.809863 33 H 4.138443 4.493408 3.607642 5.471461 5.750349 34 H 2.893011 4.128591 4.767417 4.172082 5.124039 35 H 4.569125 3.844846 4.088382 5.589680 4.998906 36 H 3.378504 2.996095 5.344815 4.159303 3.841984 37 H 4.550115 4.626079 4.298224 5.510571 5.572315 38 H 4.027175 2.917037 4.923150 5.084979 4.237066 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681460 4.797790 7.083142 4.371919 5.362617 43 H 7.574299 8.336879 2.219292 8.914746 9.587477 44 H 5.783236 4.907165 7.943557 6.353995 5.546874 45 H 9.253760 9.553600 2.745244 10.621338 10.892348 46 H 7.341390 6.612890 2.665625 8.600285 7.974759 47 H 11.254618 11.183738 4.657330 12.621730 12.560746 48 H 9.765416 8.823583 4.628496 10.997364 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065783 8.848586 0.000000 24 C 7.792431 2.540159 9.803149 0.000000 25 C 2.088318 7.661290 5.630097 7.918521 0.000000 26 C 8.851366 3.032193 11.106275 1.402987 9.050892 27 C 7.930053 3.775239 9.758720 1.402678 7.698204 28 C 9.879633 4.415258 12.209357 2.425239 9.864246 29 C 9.060496 4.958138 10.992454 2.425382 8.634643 30 C 9.979867 5.222073 12.164121 2.803842 9.679781 31 C 11.201475 6.627848 13.434237 4.233172 10.749966 32 H 4.947338 4.214904 4.833760 5.688161 6.037781 33 H 3.205684 3.820982 6.133927 4.623963 3.869278 34 H 2.649135 4.593441 5.115241 6.025258 4.136433 35 H 6.397501 4.862027 5.743179 4.889231 6.516801 36 H 6.149966 5.780855 4.329911 6.392620 6.577046 37 H 7.006405 4.633979 5.940666 5.357958 7.590263 38 H 3.680800 5.665398 5.137794 5.606092 3.147279 39 H 4.697104 7.280225 3.374801 7.422253 4.300540 40 H 5.026405 8.506834 2.162106 9.978842 6.313541 41 H 5.784532 9.435143 2.144341 9.843350 5.558595 42 H 1.081201 6.936449 5.155703 8.182304 3.147903 43 H 7.607419 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481636 6.222736 8.482670 1.081334 45 H 9.022635 2.737011 11.352028 2.164309 9.449675 46 H 7.309933 4.035904 8.850438 2.145746 6.970388 47 H 10.742383 5.077365 13.201398 3.408886 10.787342 48 H 9.372452 5.899546 11.143878 3.409092 8.716658 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076997 7.516410 8.392072 33 H 5.716607 4.913627 6.811560 6.150880 7.004287 34 H 7.061206 6.471575 8.276085 7.777652 8.598563 35 H 6.222057 4.681338 7.161940 5.866675 7.015305 36 H 7.683689 6.360638 8.741679 7.599568 8.710872 37 H 6.510959 5.556120 7.609422 6.806631 7.744259 38 H 6.936637 5.244631 7.785584 6.317953 7.521573 39 H 8.811553 7.019144 9.696233 8.094238 9.382619 40 H 11.148398 10.234060 12.384017 11.564570 12.581114 41 H 11.224398 9.493885 12.157799 10.573601 11.867261 42 H 9.172640 8.482674 10.281993 9.669619 10.513919 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613583 8.111324 10.314253 8.924535 10.002740 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320129 3.263548 0.000000 34 H 9.958563 2.611848 1.780343 0.000000 35 H 8.257374 3.059554 4.242081 4.737529 0.000000 36 H 9.989872 2.501010 4.711164 4.534436 1.776647 37 H 9.054072 2.479002 4.849971 4.878904 1.774639 38 H 8.686679 4.034336 2.585392 3.458180 3.474121 39 H 10.530980 4.299393 4.528267 4.585512 3.528665 40 H 13.938364 4.494634 6.149185 4.652192 6.463431 41 H 13.012010 5.787589 6.604602 6.125177 5.557266 42 H 11.782161 4.908992 3.592253 2.550534 6.832422 43 H 6.639450 5.148674 4.663678 5.376071 5.918427 44 H 10.974736 6.969643 4.762681 5.188529 7.113229 45 H 4.582565 6.843816 5.922726 7.083095 6.687645 46 H 4.600573 5.566148 4.424457 5.963690 3.823712 47 H 2.673619 8.956553 7.701459 9.117124 8.181568 48 H 2.675608 8.044566 6.640938 8.301155 6.083950 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812332 0.000000 39 H 3.136410 4.685592 2.431616 0.000000 40 H 4.968743 6.161686 6.061823 4.950633 0.000000 41 H 4.505105 6.273835 4.788155 2.502344 4.298725 42 H 6.416392 7.182857 4.510511 5.360225 4.660066 43 H 6.816810 5.595016 6.660498 8.341610 9.345366 44 H 7.260885 8.336727 3.672704 4.689564 7.132974 45 H 7.995276 6.722472 7.465086 9.317531 11.187418 46 H 5.528229 4.943686 4.332775 5.999792 9.475934 47 H 9.728076 8.523248 8.816516 10.754363 13.287974 48 H 7.844811 7.220428 6.403068 8.068146 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240048 0.000000 43 H 10.480483 7.601258 0.000000 44 H 5.831093 4.164493 9.289952 0.000000 45 H 11.663239 9.220857 2.266871 10.095211 0.000000 46 H 8.473803 7.927285 4.788889 7.358990 4.295808 47 H 13.209495 11.097333 4.713985 11.244218 2.455381 48 H 10.516990 10.071860 6.344090 8.886188 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709121071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3659 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000201 -0.000001250 -0.000000883 2 9 0.000000152 -0.000001135 -0.000000179 3 9 -0.000000077 0.000000406 -0.000000061 4 8 -0.000000034 0.000000520 0.000000265 5 7 -0.000000191 -0.000000315 0.000001540 6 7 0.000000033 0.000000057 -0.000000601 7 7 -0.000000086 0.000000133 0.000001613 8 7 -0.000000130 -0.000000749 0.000002535 9 7 -0.000000214 0.000001248 -0.000000017 10 6 -0.000000085 -0.000000062 0.000000106 11 6 0.000000106 -0.000000302 -0.000000792 12 6 0.000000103 -0.000000688 0.000000602 13 6 -0.000000004 0.000000122 -0.000000160 14 6 0.000000010 0.000000445 -0.000001280 15 6 0.000000187 -0.000000489 -0.000000671 16 6 0.000000037 -0.000000394 -0.000000259 17 6 -0.000000052 0.000000779 0.000000265 18 6 0.000000098 -0.000000475 -0.000000733 19 6 0.000000029 -0.000000376 -0.000000186 20 6 -0.000000130 0.000000898 0.000000140 21 6 -0.000000096 -0.000000924 0.000001553 22 6 0.000000193 -0.000001225 -0.000000798 23 6 0.000000038 0.000000322 0.000000083 24 6 0.000000081 -0.000000072 -0.000000521 25 6 -0.000000223 0.000000145 0.000002118 26 6 0.000000138 -0.000000413 -0.000000606 27 6 -0.000000053 0.000000617 -0.000000384 28 6 0.000000005 -0.000000091 -0.000000468 29 6 -0.000000138 0.000000954 -0.000000162 30 6 -0.000000060 0.000000640 -0.000000305 31 6 -0.000000066 0.000001005 -0.000000163 32 1 0.000000239 -0.000000604 -0.000000924 33 1 0.000000047 -0.000000661 0.000000615 34 1 0.000000129 -0.000001091 0.000000365 35 1 -0.000000031 0.000000878 -0.000001070 36 1 0.000000054 0.000000643 -0.000001249 37 1 0.000000111 0.000000293 -0.000001798 38 1 -0.000000238 0.000000719 0.000000793 39 1 -0.000000193 0.000001208 0.000000258 40 1 0.000000150 -0.000000806 -0.000000284 41 1 -0.000000212 0.000001416 0.000000210 42 1 0.000000139 -0.000001302 0.000001388 43 1 0.000000300 -0.000001609 -0.000000891 44 1 -0.000000308 0.000000543 0.000002605 45 1 0.000000216 -0.000000975 -0.000000821 46 1 -0.000000077 0.000000874 -0.000000220 47 1 0.000000118 -0.000000363 -0.000000559 48 1 -0.000000216 0.000001505 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000723 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 0.000000047 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= 3.46D-11 DEPred=-1.88D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.50054029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.005331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730726 2.573138 2 9 0 -3.567920 -1.090238 1.752927 3 9 0 -7.014340 -1.105434 -1.411772 4 8 0 -0.869916 0.259134 -1.274017 5 7 0 -2.106322 2.040718 0.703494 6 7 0 1.543506 -1.027863 0.242234 7 7 0 -1.797476 2.734082 -0.414070 8 7 0 -3.462466 3.760843 0.708609 9 7 0 8.630870 0.988160 -1.660712 10 6 0 -1.555183 -0.221009 -0.146500 11 6 0 -0.890255 -1.574971 0.260690 12 6 0 -1.417057 0.802587 1.005385 13 6 0 -3.035681 -0.462138 -0.472678 14 6 0 -0.804271 -2.529793 -0.933118 15 6 0 0.472519 -1.397046 0.874958 16 6 0 -3.968320 -0.881656 0.476785 17 6 0 -3.517369 -0.273625 -1.770359 18 6 0 2.644716 -0.978629 1.067317 19 6 0 -5.305810 -1.104440 0.193767 20 6 0 -4.851168 -0.484629 -2.106003 21 6 0 -3.101114 2.664930 1.355277 22 6 0 2.396623 -1.327540 2.372471 23 6 0 -5.725530 -0.896833 -1.112156 24 6 0 3.938132 -0.566813 0.502322 25 6 0 -2.640869 3.753589 -0.366370 26 6 0 5.121916 -0.608978 1.254154 27 6 0 3.997761 -0.117112 -0.824976 28 6 0 6.328524 -0.209939 0.703450 29 6 0 5.199929 0.283613 -1.386361 30 6 0 6.375443 0.240822 -0.624077 31 6 0 7.618777 0.652800 -1.196249 32 1 0 -1.537145 -2.017059 1.025088 33 1 0 -0.355847 1.022719 1.147685 34 1 0 -1.831624 0.413285 1.935274 35 1 0 -0.144036 -2.116999 -1.697068 36 1 0 -1.793253 -2.690960 -1.369765 37 1 0 -0.407311 -3.496440 -0.612093 38 1 0 -1.048431 1.217807 -1.335562 39 1 0 -2.809539 0.040328 -2.529201 40 1 0 -5.992639 -1.428049 0.966584 41 1 0 -5.212708 -0.335073 -3.117060 42 1 0 -3.517969 2.295137 2.281818 43 1 0 3.079462 -1.364544 3.209121 44 1 0 -2.653890 4.514885 -1.134185 45 1 0 5.107760 -0.963785 2.279573 46 1 0 3.082848 -0.086521 -1.406089 47 1 0 7.238776 -0.247425 1.292412 48 1 0 5.236091 0.631642 -2.413311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083334 3.611158 6.201715 2.934841 0.000000 6 N 2.562674 5.330362 8.716564 3.127297 4.790636 7 N 5.942558 4.738752 6.553852 2.779433 1.350959 8 N 7.164016 4.963336 6.386899 4.786866 2.190430 9 N 9.355745 12.836789 15.786631 9.536559 11.044666 10 C 3.867710 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680097 2.961050 6.388487 2.406320 1.448859 13 C 5.016751 2.372994 4.138291 2.419280 2.917426 14 C 3.915053 4.113990 6.389278 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027071 4.300935 16 C 5.226467 1.353649 3.590956 3.737220 3.472565 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251348 9.972930 4.400743 5.641026 19 C 6.530438 2.334832 2.344533 4.867327 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965341 3.804908 6.097996 4.204675 1.343158 22 C 1.713465 6.001327 10.145741 5.146328 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002445 24 C 3.981114 7.627503 11.131510 5.191811 6.585978 25 C 7.083199 5.367820 6.620440 4.021357 2.089085 26 C 4.708440 8.717433 12.435528 6.561046 7.718260 27 C 4.974111 8.051837 11.071923 4.902803 6.652239 28 C 6.082935 9.990792 13.539132 7.479836 8.729952 29 C 6.292521 9.413701 12.293025 6.070934 7.799757 30 C 6.769716 10.309817 13.480325 7.274475 8.771682 31 C 8.195135 11.699487 14.739944 8.498172 10.005642 32 H 2.771163 2.347934 6.063746 3.303352 4.110102 33 H 3.289640 3.892084 7.444151 2.590747 2.073111 34 H 3.410926 2.304031 6.353722 3.353833 2.059436 35 H 4.378517 4.967865 6.950233 2.520293 5.186508 36 H 4.785724 3.932296 5.456685 3.092696 5.175441 37 H 3.819370 4.623048 7.071720 3.841417 5.939489 38 H 5.213679 4.605828 6.402759 0.977092 2.440095 39 H 6.464820 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215844 41 H 8.354727 5.195418 2.597564 4.754969 5.467234 42 H 5.869560 3.426804 6.118097 4.878674 2.132741 43 H 2.448618 6.810538 11.104262 6.191320 6.690764 44 H 8.018323 6.370893 7.118889 4.616659 3.130240 45 H 4.440945 8.692570 12.672467 7.060889 7.972079 46 H 4.900068 7.430985 10.148469 3.970046 5.991909 47 H 6.784564 10.849290 14.532726 8.520215 9.639153 48 H 7.115455 9.891057 12.413443 6.222546 8.100061 6 7 8 9 10 6 N 0.000000 7 N 5.073965 0.000000 8 N 6.943267 2.255401 0.000000 9 N 7.610275 10.646725 12.631319 0.000000 10 C 3.225523 2.977056 4.497119 10.368733 0.000000 11 C 2.494565 4.454917 5.940354 10.045559 1.562417 12 C 3.563409 2.426982 3.608746 10.397276 1.547147 13 C 4.669058 3.428179 4.405808 11.816227 1.535060 14 C 3.024781 5.381844 7.023771 10.095904 2.552082 15 C 1.297555 4.886788 6.489653 8.870035 2.556954 16 C 5.518751 4.310424 4.675727 12.915290 2.578404 17 C 5.498350 3.720733 4.735528 12.214084 2.547520 18 C 1.376899 5.975935 7.738794 6.866182 4.436946 19 C 6.849915 5.235659 5.228189 14.214399 3.868260 20 C 6.833826 4.748450 5.279637 13.569553 3.843523 21 C 6.037225 2.198828 1.322792 12.228950 3.601928 22 C 2.314201 6.469316 7.936561 7.777845 4.815226 23 C 7.395297 5.394486 5.489133 14.490008 4.333707 24 C 2.452437 6.680784 8.575547 5.396151 5.542298 25 C 6.382920 1.324002 1.353016 11.677972 4.126073 26 C 3.742254 7.863651 9.648034 4.833224 6.833448 27 C 2.826973 6.471702 8.546660 4.835885 5.595205 28 C 4.876281 8.714814 10.565538 3.510770 7.929399 29 C 4.212092 7.477555 9.566457 3.513263 6.886468 30 C 5.070274 8.547342 10.533330 2.592311 7.958405 31 C 6.465507 9.675192 11.665434 1.162981 9.275077 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938072 2.728761 4.164275 9.415380 2.158745 34 H 4.041633 3.302527 3.920522 11.078149 2.193748 35 H 2.791935 5.283269 7.165771 9.308185 2.826725 36 H 4.061821 5.508580 6.980807 11.058161 2.766534 37 H 3.260281 6.386797 7.984133 10.143962 3.501833 38 H 3.774998 1.925956 4.058722 9.687484 1.934129 39 H 5.269809 3.571326 4.975134 11.512412 2.705360 40 H 7.581445 6.068685 5.778662 15.052833 4.731482 41 H 7.577020 5.328196 5.871593 13.982724 4.713250 42 H 6.389113 3.228093 2.150898 12.839238 4.010018 43 H 3.357817 7.328763 8.678650 7.750396 5.835049 44 H 7.087645 2.103157 2.149015 11.834730 4.960985 45 H 4.105943 8.283249 9.911549 5.634558 7.129682 46 H 2.443904 5.723414 7.881325 5.656883 4.807909 47 H 5.843635 9.667229 11.442186 3.490779 8.910942 48 H 4.841597 7.608434 9.757211 3.495431 7.210191 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836064 4.488343 17 C 3.566565 3.643390 1.396974 3.626591 4.917212 18 C 3.674545 4.435602 5.908067 4.278242 2.220476 19 C 4.441059 4.406571 2.451568 4.854416 5.825695 20 C 4.741194 4.809447 2.442182 4.683560 6.169302 21 C 4.905383 2.535113 3.622741 6.123511 5.431502 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188198 6.527989 24 C 4.938429 5.550350 7.042418 5.329556 3.583102 25 C 5.643704 3.476757 4.235508 6.570782 6.145170 26 C 6.169790 6.694219 8.339659 6.602528 4.730934 27 C 5.215048 5.789329 7.050707 5.375150 4.117686 28 C 7.360034 7.817314 9.441145 7.677033 5.977577 29 C 6.577039 7.055090 8.319630 6.646134 5.503325 30 C 7.541239 7.980839 9.438556 7.701955 6.306682 31 C 8.915674 9.301394 10.737044 9.008100 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141396 2.572126 34 H 2.764700 1.090007 2.830963 4.236135 3.116191 35 H 2.164129 4.177058 3.549551 1.090838 2.741129 36 H 2.172377 4.241194 2.704818 1.093032 3.441906 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741522 3.777046 3.746617 39 H 3.751845 3.874706 2.129061 3.629614 4.942292 40 H 5.153077 5.090500 3.427544 5.633993 6.465882 41 H 5.624069 5.718022 3.427586 5.387088 7.027503 42 H 5.095839 2.875903 3.927138 6.401556 5.615645 43 H 4.949361 5.456335 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035287 7.286220 6.982981 45 H 6.358114 6.878726 8.610585 6.908392 4.862728 46 H 4.558419 5.182168 6.200706 4.615515 3.706005 47 H 8.301082 8.724011 10.427182 8.651751 6.875910 48 H 7.039285 7.482051 8.566483 6.976504 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755272 4.310218 6.809773 4.518622 4.996286 22 C 6.656196 7.297196 1.373577 8.007746 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799713 1.470285 9.264703 9.168529 25 C 4.894745 4.354065 7.237869 5.569211 5.086672 26 C 9.127489 9.159551 2.511588 10.493206 10.524663 27 C 8.107870 7.575977 2.480669 9.411115 8.948723 28 C 10.321220 10.152112 3.780704 11.679796 11.530568 29 C 9.427935 8.743526 3.760706 10.714198 10.106069 30 C 10.462566 9.972279 4.273898 11.786869 11.347211 31 C 11.807388 11.189352 5.703208 13.117354 12.554717 32 H 2.738684 3.843874 4.309069 3.965704 4.809868 33 H 4.138443 4.493407 3.607663 5.471462 5.750347 34 H 2.893015 4.128595 4.767430 4.172087 5.124044 35 H 4.569120 3.844837 4.088379 5.589673 4.998895 36 H 3.378497 2.996090 5.344811 4.159295 3.841978 37 H 4.550114 4.626075 4.298216 5.510568 5.572310 38 H 4.027170 2.917031 4.923159 5.084973 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681436 4.797778 7.083166 4.371894 5.362602 43 H 7.574304 8.336876 2.219293 8.914752 9.587476 44 H 5.783218 4.907153 7.943584 6.353972 5.546855 45 H 9.253758 9.553592 2.745246 10.621338 10.892343 46 H 7.341419 6.612909 2.665625 8.600307 7.974772 47 H 11.254622 11.183734 4.657330 12.621733 12.560743 48 H 9.765445 8.823602 4.628496 10.997386 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870198 0.000000 23 C 5.065762 8.848587 0.000000 24 C 7.792476 2.540160 9.803153 0.000000 25 C 2.088318 7.661295 5.630075 7.918570 0.000000 26 C 8.851380 3.032191 11.106276 1.402987 9.050907 27 C 7.930151 3.775241 9.758730 1.402679 7.698315 28 C 9.879667 4.415258 12.209359 2.425239 9.864282 29 C 9.060605 4.958140 10.992465 2.425382 8.634768 30 C 9.979944 5.222075 12.164128 2.803843 9.679867 31 C 11.201563 6.627850 13.434245 4.233172 10.750066 32 H 4.947328 4.214903 4.833765 5.688159 6.037776 33 H 3.205689 3.820983 6.133926 4.623999 3.869281 34 H 2.649134 4.593439 5.115247 6.025282 4.136432 35 H 6.397497 4.862030 5.743170 4.889222 6.516803 36 H 6.149952 5.780857 4.329902 6.392612 6.577040 37 H 7.006398 4.633983 5.940662 5.357940 7.590262 38 H 3.680800 5.665394 5.137787 5.606112 3.147281 39 H 4.697098 7.280218 3.374801 7.422252 4.300534 40 H 5.026379 8.506841 2.162106 9.978852 6.313518 41 H 5.784518 9.435140 2.144341 9.843348 5.558579 42 H 1.081200 6.936455 5.155682 8.182347 3.147902 43 H 7.607426 1.080565 9.819372 2.949653 8.467680 44 H 3.133651 8.481642 6.222712 8.482721 1.081334 45 H 9.022611 2.737008 11.352025 2.164310 9.449650 46 H 7.310063 4.035907 8.850453 2.145746 6.970538 47 H 10.742397 5.077364 13.201398 3.408886 10.787356 48 H 9.372593 5.899549 11.143893 3.409092 8.716823 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137403 8.076997 7.516405 8.392069 33 H 5.716613 4.913706 6.811579 6.150960 7.004340 34 H 7.061208 6.471633 8.276098 7.777712 8.598603 35 H 6.222064 4.681300 7.161940 5.866637 7.015286 36 H 7.683694 6.360608 8.741678 7.599536 8.710855 37 H 6.510965 5.556064 7.609416 6.806573 7.744226 38 H 6.936639 5.244689 7.785595 6.318014 7.521610 39 H 8.811547 7.019153 9.696229 8.094248 9.382622 40 H 11.148404 10.234078 12.384026 11.564589 12.581129 41 H 11.224393 9.493887 12.157795 10.573604 11.867260 42 H 9.172654 8.482766 10.282026 9.669721 10.513993 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613599 8.111440 10.314292 8.924669 10.002833 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320186 3.263548 0.000000 34 H 9.958608 2.611845 1.780343 0.000000 35 H 8.257352 3.059554 4.242087 4.737531 0.000000 36 H 9.989852 2.501010 4.711167 4.534434 1.776647 37 H 9.054033 2.479002 4.849976 4.878904 1.774639 38 H 8.686721 4.034336 2.585391 3.458181 3.474125 39 H 10.530986 4.299395 4.528265 4.585516 3.528656 40 H 13.938380 4.494640 6.149186 4.652196 6.463424 41 H 13.012010 5.787593 6.604600 6.125182 5.557254 42 H 11.782246 4.908979 3.592258 2.550533 6.832415 43 H 6.639454 5.148673 4.663678 5.376069 5.918430 44 H 10.974845 6.969640 4.762684 5.188528 7.113233 45 H 4.582564 6.843821 5.922700 7.083072 6.687671 46 H 4.600573 5.566142 4.424568 5.963770 3.823649 47 H 2.673619 8.956554 7.701462 9.117125 8.181577 48 H 2.675608 8.044559 6.641039 8.301233 6.083896 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812335 0.000000 39 H 3.136409 4.685587 2.431611 0.000000 40 H 4.968734 6.161684 6.061817 4.950633 0.000000 41 H 4.505099 6.273830 4.788149 2.502343 4.298725 42 H 6.416375 7.182846 4.510510 5.360219 4.660037 43 H 6.816812 5.595020 6.660494 8.341603 9.345374 44 H 7.260881 8.336728 3.672707 4.689559 7.132949 45 H 7.995298 6.722506 7.465068 9.317520 11.187419 46 H 5.528181 4.943601 4.332864 5.999809 9.475957 47 H 9.728083 8.523256 8.816516 10.754356 13.287979 48 H 7.844765 7.220349 6.403151 8.068162 11.905898 41 42 43 44 45 41 H 0.000000 42 H 6.240034 0.000000 43 H 10.480480 7.601266 0.000000 44 H 5.831075 4.164493 9.289958 0.000000 45 H 11.663233 9.220834 2.266862 10.095186 0.000000 46 H 8.473810 7.927405 4.788896 7.359146 4.295808 47 H 13.209489 11.097347 4.713982 11.244235 2.455380 48 H 10.516995 10.071992 6.344096 8.886367 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740831 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702453679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3349 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000001444 -0.000000978 2 9 0.000000191 -0.000001083 -0.000000399 3 9 -0.000000033 0.000000428 -0.000000027 4 8 -0.000000171 0.000000750 0.000000233 5 7 0.000000101 -0.000000676 0.000001045 6 7 0.000000095 -0.000000181 -0.000000619 7 7 -0.000000239 0.000000115 0.000001664 8 7 -0.000000124 -0.000000336 0.000002055 9 7 -0.000000118 0.000001317 -0.000000050 10 6 0.000000071 0.000000056 -0.000000023 11 6 0.000000064 -0.000000064 -0.000000660 12 6 -0.000000047 -0.000000528 0.000000555 13 6 -0.000000040 0.000000082 0.000000195 14 6 0.000000093 0.000000454 -0.000001211 15 6 0.000000063 -0.000000433 -0.000000783 16 6 0.000000109 -0.000000506 -0.000000007 17 6 -0.000000174 0.000000763 0.000000047 18 6 0.000000124 -0.000000441 -0.000000588 19 6 0.000000113 -0.000000342 -0.000000126 20 6 -0.000000128 0.000000881 0.000000127 21 6 0.000000048 -0.000000835 0.000001826 22 6 0.000000269 -0.000001101 -0.000000854 23 6 -0.000000123 0.000000316 -0.000000148 24 6 0.000000039 -0.000000113 -0.000000539 25 6 -0.000000204 0.000000004 0.000002367 26 6 0.000000095 -0.000000467 -0.000000665 27 6 -0.000000061 0.000000623 -0.000000213 28 6 0.000000112 -0.000000086 -0.000000546 29 6 -0.000000087 0.000000996 -0.000000174 30 6 -0.000000056 0.000000607 -0.000000245 31 6 -0.000000178 0.000000961 -0.000000115 32 1 0.000000084 -0.000000648 -0.000000913 33 1 0.000000015 -0.000000614 0.000000628 34 1 0.000000102 -0.000001166 0.000000432 35 1 -0.000000018 0.000000903 -0.000001069 36 1 -0.000000002 0.000000636 -0.000001269 37 1 0.000000121 0.000000307 -0.000001776 38 1 -0.000000067 0.000000586 0.000000756 39 1 -0.000000177 0.000001211 0.000000284 40 1 0.000000109 -0.000000803 -0.000000295 41 1 -0.000000207 0.000001408 0.000000268 42 1 -0.000000037 -0.000001480 0.000001657 43 1 0.000000274 -0.000001544 -0.000000902 44 1 -0.000000278 0.000000399 0.000002690 45 1 0.000000189 -0.000000997 -0.000000834 46 1 -0.000000121 0.000000897 -0.000000208 47 1 0.000000080 -0.000000357 -0.000000632 48 1 -0.000000191 0.000001544 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002690 RMS 0.000000725 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 0.000000048 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= 2.27D-12 DEPred=-2.01D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.76439501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 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2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 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0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D86 -3.13464 0.00000 0.00000 0.00001 0.00001 -3.13463 D87 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D88 0.00177 -0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04041 0.00000 0.00000 0.00005 0.00005 -3.04036 D90 0.10193 0.00000 0.00000 0.00005 0.00005 0.10198 D91 0.10657 0.00000 0.00000 0.00005 0.00005 0.10662 D92 -3.03428 0.00000 0.00000 0.00006 0.00006 -3.03423 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D99 -0.00156 -0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00001 0.00001 -3.13602 D102 0.01370 0.00000 0.00000 0.00001 0.00001 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00001 -0.00001 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000049 0.000004 NO Predicted change in Energy=-2.119991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730767 2.573135 2 9 0 -3.567913 -1.090223 1.752938 3 9 0 -7.014355 -1.105421 -1.411739 4 8 0 -0.869918 0.259096 -1.274037 5 7 0 -2.106290 2.040716 0.703461 6 7 0 1.543497 -1.027877 0.242236 7 7 0 -1.797440 2.734062 -0.414114 8 7 0 -3.462397 3.760871 0.708570 9 7 0 8.630839 0.988252 -1.660681 10 6 0 -1.555182 -0.221027 -0.146509 11 6 0 -0.890263 -1.574989 0.260694 12 6 0 -1.417041 0.802580 1.005363 13 6 0 -3.035685 -0.462147 -0.472675 14 6 0 -0.804286 -2.529823 -0.933107 15 6 0 0.472512 -1.397070 0.874959 16 6 0 -3.968321 -0.881650 0.476797 17 6 0 -3.517379 -0.273644 -1.770355 18 6 0 2.644707 -0.978648 1.067318 19 6 0 -5.305814 -1.104426 0.193790 20 6 0 -4.851182 -0.484640 -2.105990 21 6 0 -3.101062 2.664958 1.355248 22 6 0 2.396619 -1.327571 2.372469 23 6 0 -5.725540 -0.896828 -1.112133 24 6 0 3.938120 -0.566814 0.502327 25 6 0 -2.640811 3.753587 -0.366417 26 6 0 5.121914 -0.609034 1.254139 27 6 0 3.997734 -0.117038 -0.824946 28 6 0 6.328517 -0.209972 0.703442 29 6 0 5.199897 0.283710 -1.386325 30 6 0 6.375421 0.240867 -0.624059 31 6 0 7.618750 0.652870 -1.196224 32 1 0 -1.537157 -2.017067 1.025094 33 1 0 -0.355828 1.022700 1.147659 34 1 0 -1.831611 0.413293 1.935258 35 1 0 -0.144047 -2.117040 -1.697059 36 1 0 -1.793268 -2.690986 -1.369753 37 1 0 -0.407334 -3.496470 -0.612072 38 1 0 -1.048419 1.217772 -1.335588 39 1 0 -2.809552 0.040297 -2.529205 40 1 0 -5.992641 -1.428023 0.966614 41 1 0 -5.212727 -0.335091 -3.117045 42 1 0 -3.517916 2.295183 2.281797 43 1 0 3.079458 -1.364575 3.209119 44 1 0 -2.653823 4.514874 -1.134241 45 1 0 5.107770 -0.963905 2.279537 46 1 0 3.082813 -0.086406 -1.406045 47 1 0 7.238779 -0.247501 1.292388 48 1 0 5.236047 0.631800 -2.413255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622022 4.273455 6.295631 0.000000 5 N 5.083356 3.611167 6.201722 2.934839 0.000000 6 N 2.562674 5.330349 8.716563 3.127292 4.790609 7 N 5.942577 4.738760 6.553860 2.779428 1.350959 8 N 7.164037 4.963361 6.386933 4.786867 2.190430 9 N 9.355744 12.836760 15.786625 9.536538 11.044582 10 C 3.867721 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840324 12 C 3.680118 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915042 4.113991 6.389285 2.810447 5.026271 15 C 1.751724 4.146087 7.833723 3.027076 4.300930 16 C 5.226467 1.353649 3.590956 3.737221 3.472573 17 C 6.256465 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251334 9.972927 4.400744 5.641004 19 C 6.530436 2.334832 2.344533 4.867328 4.515378 20 C 7.399081 4.111548 2.355137 4.134701 4.669569 21 C 5.965362 3.804931 6.098020 4.204677 1.343158 22 C 1.713465 6.001317 10.145738 5.146337 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627485 11.131507 5.191804 6.585937 25 C 7.083219 5.367838 6.620464 4.021355 2.089085 26 C 4.708440 8.717422 12.435527 6.561050 7.718249 27 C 4.974109 8.051807 11.071916 4.902774 6.652146 28 C 6.082934 9.990777 13.539131 7.479834 8.729924 29 C 6.292519 9.413669 12.293018 6.070904 7.799657 30 C 6.769715 10.309793 13.480320 7.274459 8.771613 31 C 8.195134 11.699460 14.739938 8.498152 10.005565 32 H 2.771163 2.347928 6.063740 3.303351 4.110105 33 H 3.289661 3.892082 7.444152 2.590751 2.073110 34 H 3.410948 2.304028 6.353716 3.353834 2.059437 35 H 4.378507 4.967866 6.950245 2.520290 5.186505 36 H 4.785716 3.932303 5.456695 3.092689 5.175443 37 H 3.819351 4.623047 7.071726 3.841414 5.939488 38 H 5.213695 4.605832 6.402766 0.977092 2.440093 39 H 6.464829 4.493321 4.499085 2.320668 3.866055 40 H 6.931582 2.571326 2.608550 5.840306 5.215853 41 H 8.354731 5.195418 2.597564 4.754969 5.467237 42 H 5.869580 3.426831 6.118121 4.878678 2.132741 43 H 2.448619 6.810527 11.104258 6.191330 6.690763 44 H 8.018342 6.370909 7.118916 4.616655 3.130240 45 H 4.440945 8.692568 12.672468 7.060904 7.972103 46 H 4.900065 7.430947 10.148459 3.969998 5.991782 47 H 6.784565 10.849280 14.532726 8.520219 9.639143 48 H 7.115453 9.891019 12.413433 6.222503 8.099931 6 7 8 9 10 6 N 0.000000 7 N 5.073937 0.000000 8 N 6.943237 2.255401 0.000000 9 N 7.610276 10.646633 12.631196 0.000000 10 C 3.225514 2.977054 4.497125 10.368708 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563386 2.426982 3.608746 10.397219 1.547147 13 C 4.669052 3.428182 4.405826 11.816209 1.535060 14 C 3.024790 5.381839 7.023780 10.095930 2.552081 15 C 1.297555 4.886782 6.489649 8.870036 2.556955 16 C 5.518743 4.310431 4.675754 12.915269 2.578405 17 C 5.498350 3.720736 4.735546 12.214074 2.547520 18 C 1.376899 5.975912 7.738763 6.866181 4.436940 19 C 6.849909 5.235668 5.228221 14.214382 3.868260 20 C 6.833827 4.748455 5.279662 13.569547 3.843523 21 C 6.037197 2.198828 1.322792 12.228846 3.601934 22 C 2.314201 6.469315 7.936553 7.777843 4.815229 23 C 7.395295 5.394494 5.489165 14.489999 4.333708 24 C 2.452437 6.680741 8.575491 5.396151 5.542285 25 C 6.382890 1.324001 1.353016 11.677855 4.126076 26 C 3.742252 7.863640 9.648011 4.833224 6.833446 27 C 2.826975 6.471599 8.546543 4.835885 5.595174 28 C 4.876280 8.714784 10.565492 3.510769 7.929392 29 C 4.212094 7.477442 9.566324 3.513263 6.886436 30 C 5.070274 8.547267 10.533233 2.592311 7.958384 31 C 6.465507 9.675107 11.665321 1.162981 9.275054 32 H 3.328932 4.971146 6.098467 10.937709 2.144467 33 H 2.938043 2.728761 4.164270 9.415315 2.158745 34 H 4.041614 3.302527 3.920524 11.078096 2.193747 35 H 2.791942 5.283261 7.165775 9.308211 2.826725 36 H 4.061827 5.508576 6.980822 11.058185 2.766534 37 H 3.260296 6.386792 7.984141 10.144007 3.501833 38 H 3.774983 1.925951 4.058722 9.687435 1.934130 39 H 5.269811 3.571323 4.975144 11.512406 2.705359 40 H 7.581439 6.068696 5.778697 15.052815 4.731482 41 H 7.577023 5.328201 5.871617 13.982724 4.713250 42 H 6.389087 3.228093 2.150899 12.839138 4.010026 43 H 3.357817 7.328764 8.678641 7.750392 5.835052 44 H 7.087614 2.103157 2.149015 11.834602 4.960986 45 H 4.105938 8.283274 9.911569 5.634558 7.129691 46 H 2.443909 5.723272 7.881174 5.656883 4.807863 47 H 5.843633 9.667218 11.442160 3.490778 8.910941 48 H 4.841600 7.608286 9.757039 3.495431 7.210149 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076755 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836068 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917215 18 C 3.674545 4.435585 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854421 5.825691 20 C 4.741195 4.809446 2.442182 4.683567 6.169303 21 C 4.905388 2.535113 3.622757 6.123520 5.431499 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188205 6.527988 24 C 4.938430 5.550319 7.042410 5.329567 3.583102 25 C 5.643705 3.476756 4.235520 6.570783 6.145165 26 C 6.169788 6.694213 8.339657 6.602524 4.730932 27 C 5.215051 5.789259 7.050686 5.375186 4.117688 28 C 7.360033 7.817295 9.441140 7.677036 5.977576 29 C 6.577042 7.055017 8.319607 6.646171 5.503326 30 C 7.541240 7.980790 9.438541 7.701975 6.306682 31 C 8.915676 9.301340 10.737027 9.008124 7.717563 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796483 1.093103 3.465817 4.141391 2.572120 34 H 2.764700 1.090007 2.830959 4.236135 3.116188 35 H 2.164129 4.177054 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777043 3.746618 39 H 3.751846 3.874704 2.129061 3.629619 4.942296 40 H 5.153075 5.090501 3.427544 5.633998 6.465877 41 H 5.624070 5.718022 3.427586 5.387095 7.027506 42 H 5.095847 2.875904 3.927154 6.401568 5.615642 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035299 7.286220 6.982975 45 H 6.358109 6.878746 8.610591 6.908370 4.862724 46 H 4.558424 5.182072 6.200675 4.615571 3.706007 47 H 8.301080 8.724005 10.427181 8.651746 6.875909 48 H 7.039290 7.481959 8.566453 6.976555 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640050 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755296 4.310231 6.809745 4.518648 4.996304 22 C 6.656191 7.297200 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912748 7.799711 1.470285 9.264693 9.168528 25 C 4.894764 4.354078 7.237841 5.569233 5.086691 26 C 9.127483 9.159554 2.511587 10.493201 10.524666 27 C 8.107848 7.575965 2.480669 9.411098 8.948716 28 C 10.321211 10.152113 3.780704 11.679788 11.530569 29 C 9.427911 8.743513 3.760706 10.714180 10.106061 30 C 10.462549 9.972272 4.273898 11.786855 11.347207 31 C 11.807369 11.189344 5.703207 13.117339 12.554712 32 H 2.738678 3.843870 4.309070 3.965697 4.809863 33 H 4.138443 4.493408 3.607639 5.471461 5.750349 34 H 2.893011 4.128591 4.767414 4.172082 5.124039 35 H 4.569126 3.844847 4.088382 5.589681 4.998908 36 H 3.378505 2.996095 5.344815 4.159305 3.841984 37 H 4.550115 4.626079 4.298225 5.510571 5.572315 38 H 4.027175 2.917037 4.923149 5.084979 4.237066 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649617 1.083376 3.410835 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681462 4.797792 7.083139 4.371921 5.362619 43 H 7.574298 8.336879 2.219292 8.914745 9.587477 44 H 5.783236 4.907166 7.943555 6.353995 5.546875 45 H 9.253759 9.553600 2.745244 10.621337 10.892348 46 H 7.341389 6.612890 2.665625 8.600285 7.974760 47 H 11.254617 11.183738 4.657330 12.621729 12.560746 48 H 9.765415 8.823583 4.628496 10.997363 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065785 8.848585 0.000000 24 C 7.792426 2.540159 9.803149 0.000000 25 C 2.088318 7.661290 5.630098 7.918517 0.000000 26 C 8.851361 3.032193 11.106275 1.402987 9.050888 27 C 7.930047 3.775239 9.758720 1.402678 7.698199 28 C 9.879627 4.415258 12.209357 2.425239 9.864241 29 C 9.060490 4.958138 10.992453 2.425382 8.634637 30 C 9.979860 5.222073 12.164121 2.803842 9.679774 31 C 11.201467 6.627848 13.434237 4.233172 10.749958 32 H 4.947339 4.214904 4.833760 5.688161 6.037781 33 H 3.205684 3.820982 6.133927 4.623960 3.869278 34 H 2.649135 4.593440 5.115241 6.025255 4.136433 35 H 6.397501 4.862027 5.743181 4.889232 6.516801 36 H 6.149967 5.780855 4.329912 6.392621 6.577046 37 H 7.006406 4.633979 5.940667 5.357961 7.590263 38 H 3.680800 5.665399 5.137794 5.606090 3.147279 39 H 4.697105 7.280225 3.374801 7.422253 4.300540 40 H 5.026407 8.506833 2.162106 9.978841 6.313542 41 H 5.784534 9.435143 2.144341 9.843351 5.558596 42 H 1.081201 6.936447 5.155706 8.182299 3.147903 43 H 7.607418 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481636 6.222737 8.482666 1.081334 45 H 9.022631 2.737011 11.352027 2.164309 9.449672 46 H 7.309928 4.035904 8.850438 2.145746 6.970383 47 H 10.742377 5.077365 13.201398 3.408886 10.787336 48 H 9.372445 5.899546 11.143878 3.409092 8.716650 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137408 8.076997 7.516410 8.392072 33 H 5.716604 4.913622 6.811556 6.150875 7.004283 34 H 7.061203 6.471571 8.276081 7.777648 8.598559 35 H 6.222057 4.681339 7.161941 5.866677 7.015306 36 H 7.683690 6.360639 8.741680 7.599570 8.710873 37 H 6.510961 5.556123 7.609424 6.806634 7.744262 38 H 6.936636 5.244629 7.785582 6.317950 7.521570 39 H 8.811554 7.019144 9.696234 8.094238 9.382619 40 H 11.148397 10.234059 12.384016 11.564569 12.581113 41 H 11.224398 9.493885 12.157800 10.573602 11.867261 42 H 9.172635 8.482668 10.281987 9.669612 10.513912 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613579 8.111318 10.314247 8.924529 10.002734 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320124 3.263548 0.000000 34 H 9.958559 2.611848 1.780343 0.000000 35 H 8.257375 3.059554 4.242080 4.737529 0.000000 36 H 9.989874 2.501010 4.711164 4.534436 1.776647 37 H 9.054075 2.479001 4.849970 4.878903 1.774639 38 H 8.686676 4.034336 2.585392 3.458180 3.474121 39 H 10.530981 4.299392 4.528267 4.585512 3.528666 40 H 13.938362 4.494634 6.149185 4.652191 6.463432 41 H 13.012011 5.787588 6.604602 6.125176 5.557268 42 H 11.782154 4.908993 3.592253 2.550535 6.832423 43 H 6.639450 5.148674 4.663678 5.376071 5.918426 44 H 10.974729 6.969644 4.762681 5.188529 7.113229 45 H 4.582565 6.843816 5.922723 7.083093 6.687646 46 H 4.600573 5.566148 4.424452 5.963687 3.823714 47 H 2.673619 8.956554 7.701455 9.117121 8.181569 48 H 2.675608 8.044566 6.640933 8.301151 6.083952 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812332 0.000000 39 H 3.136410 4.685592 2.431616 0.000000 40 H 4.968744 6.161687 6.061823 4.950633 0.000000 41 H 4.505105 6.273836 4.788155 2.502344 4.298725 42 H 6.416394 7.182858 4.510511 5.360227 4.660068 43 H 6.816810 5.595016 6.660499 8.341610 9.345365 44 H 7.260885 8.336727 3.672704 4.689565 7.132974 45 H 7.995277 6.722474 7.465085 9.317531 11.187417 46 H 5.528230 4.943688 4.332773 5.999792 9.475933 47 H 9.728077 8.523251 8.816514 10.754364 13.287973 48 H 7.844813 7.220431 6.403065 8.068146 11.905874 41 42 43 44 45 41 H 0.000000 42 H 6.240050 0.000000 43 H 10.480483 7.601257 0.000000 44 H 5.831095 4.164493 9.289952 0.000000 45 H 11.663239 9.220852 2.266871 10.095208 0.000000 46 H 8.473804 7.927280 4.788889 7.358984 4.295808 47 H 13.209495 11.097326 4.713985 11.244212 2.455381 48 H 10.516990 10.071853 6.344090 8.886180 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740819 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709806671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3058 1943. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000203 -0.000001256 -0.000000866 2 9 0.000000154 -0.000001142 -0.000000142 3 9 -0.000000065 0.000000408 -0.000000063 4 8 -0.000000047 0.000000503 0.000000269 5 7 -0.000000205 -0.000000262 0.000001519 6 7 0.000000023 0.000000038 -0.000000590 7 7 -0.000000077 0.000000149 0.000001607 8 7 -0.000000139 -0.000000773 0.000002561 9 7 -0.000000221 0.000001240 -0.000000015 10 6 -0.000000071 -0.000000060 0.000000104 11 6 0.000000122 -0.000000329 -0.000000800 12 6 0.000000112 -0.000000699 0.000000600 13 6 0.000000023 0.000000121 -0.000000156 14 6 -0.000000001 0.000000456 -0.000001273 15 6 0.000000182 -0.000000453 -0.000000686 16 6 0.000000034 -0.000000386 -0.000000291 17 6 -0.000000060 0.000000785 0.000000252 18 6 0.000000128 -0.000000460 -0.000000729 19 6 -0.000000009 -0.000000378 -0.000000222 20 6 -0.000000132 0.000000897 0.000000142 21 6 -0.000000126 -0.000000913 0.000001561 22 6 0.000000176 -0.000001223 -0.000000808 23 6 0.000000048 0.000000316 0.000000122 24 6 0.000000075 -0.000000074 -0.000000527 25 6 -0.000000186 0.000000102 0.000002109 26 6 0.000000124 -0.000000408 -0.000000616 27 6 -0.000000052 0.000000609 -0.000000368 28 6 -0.000000003 -0.000000091 -0.000000475 29 6 -0.000000150 0.000000952 -0.000000160 30 6 -0.000000067 0.000000632 -0.000000292 31 6 -0.000000039 0.000001021 -0.000000177 32 1 0.000000246 -0.000000610 -0.000000922 33 1 0.000000044 -0.000000662 0.000000612 34 1 0.000000124 -0.000001084 0.000000371 35 1 -0.000000030 0.000000877 -0.000001072 36 1 0.000000052 0.000000640 -0.000001252 37 1 0.000000114 0.000000289 -0.000001802 38 1 -0.000000245 0.000000731 0.000000789 39 1 -0.000000190 0.000001212 0.000000253 40 1 0.000000160 -0.000000805 -0.000000282 41 1 -0.000000207 0.000001416 0.000000212 42 1 0.000000138 -0.000001300 0.000001392 43 1 0.000000302 -0.000001613 -0.000000890 44 1 -0.000000313 0.000000550 0.000002605 45 1 0.000000219 -0.000000978 -0.000000816 46 1 -0.000000076 0.000000875 -0.000000223 47 1 0.000000122 -0.000000364 -0.000000556 48 1 -0.000000214 0.000001504 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000000723 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 0.000000050 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-12 DEPred=-2.12D-11 R=-1.07D-01 Trust test=-1.07D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.13785671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41280 D8 3.11002 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 1.09354 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.311455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730721 2.573139 2 9 0 -3.567921 -1.090239 1.752926 3 9 0 -7.014339 -1.105436 -1.411776 4 8 0 -0.869916 0.259137 -1.274015 5 7 0 -2.106325 2.040718 0.703497 6 7 0 1.543507 -1.027862 0.242234 7 7 0 -1.797479 2.734084 -0.414067 8 7 0 -3.462472 3.760841 0.708610 9 7 0 8.630873 0.988152 -1.660715 10 6 0 -1.555183 -0.221007 -0.146499 11 6 0 -0.890254 -1.574969 0.260691 12 6 0 -1.417059 0.802588 1.005386 13 6 0 -3.035681 -0.462137 -0.472678 14 6 0 -0.804270 -2.529790 -0.933118 15 6 0 0.472520 -1.397044 0.874959 16 6 0 -3.968320 -0.881657 0.476784 17 6 0 -3.517368 -0.273624 -1.770359 18 6 0 2.644716 -0.978627 1.067317 19 6 0 -5.305810 -1.104442 0.193765 20 6 0 -4.851167 -0.484628 -2.106005 21 6 0 -3.101120 2.664929 1.355278 22 6 0 2.396624 -1.327536 2.372472 23 6 0 -5.725528 -0.896834 -1.112159 24 6 0 3.938133 -0.566813 0.502322 25 6 0 -2.640874 3.753589 -0.366367 26 6 0 5.121917 -0.608977 1.254154 27 6 0 3.997763 -0.117114 -0.824977 28 6 0 6.328525 -0.209940 0.703449 29 6 0 5.199931 0.283609 -1.386363 30 6 0 6.375445 0.240818 -0.624079 31 6 0 7.618779 0.652794 -1.196252 32 1 0 -1.537144 -2.017058 1.025088 33 1 0 -0.355850 1.022721 1.147687 34 1 0 -1.831626 0.413286 1.935276 35 1 0 -0.144035 -2.116995 -1.697068 36 1 0 -1.793251 -2.690958 -1.369764 37 1 0 -0.407309 -3.496437 -0.612093 38 1 0 -1.048432 1.217809 -1.335559 39 1 0 -2.809538 0.040330 -2.529201 40 1 0 -5.992639 -1.428052 0.966581 41 1 0 -5.212706 -0.335072 -3.117061 42 1 0 -3.517975 2.295133 2.281819 43 1 0 3.079462 -1.364540 3.209122 44 1 0 -2.653895 4.514886 -1.134182 45 1 0 5.107761 -0.963782 2.279574 46 1 0 3.082850 -0.086524 -1.406090 47 1 0 7.238778 -0.247426 1.292411 48 1 0 5.236093 0.631636 -2.413314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622005 4.273455 6.295631 0.000000 5 N 5.083333 3.611158 6.201715 2.934841 0.000000 6 N 2.562674 5.330363 8.716564 3.127297 4.790638 7 N 5.942556 4.738752 6.553852 2.779433 1.350959 8 N 7.164015 4.963335 6.386896 4.786865 2.190430 9 N 9.355745 12.836792 15.786631 9.536561 11.044673 10 C 3.867709 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680096 2.961050 6.388487 2.406320 1.448859 13 C 5.016751 2.372994 4.138291 2.419280 2.917426 14 C 3.915054 4.113989 6.389276 2.810451 5.026271 15 C 1.751724 4.146096 7.833724 3.027070 4.300935 16 C 5.226467 1.353649 3.590956 3.737220 3.472564 17 C 6.256459 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251350 9.972930 4.400743 5.641029 19 C 6.530439 2.334832 2.344533 4.867327 4.515370 20 C 7.399078 4.111548 2.355137 4.134701 4.669564 21 C 5.965340 3.804906 6.097994 4.204674 1.343158 22 C 1.713465 6.001328 10.145741 5.146327 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002445 24 C 3.981114 7.627505 11.131510 5.191811 6.585982 25 C 7.083198 5.367820 6.620438 4.021357 2.089085 26 C 4.708440 8.717435 12.435528 6.561046 7.718263 27 C 4.974111 8.051840 11.071923 4.902805 6.652245 28 C 6.082935 9.990794 13.539132 7.479836 8.729957 29 C 6.292521 9.413703 12.293025 6.070936 7.799764 30 C 6.769716 10.309820 13.480325 7.274477 8.771688 31 C 8.195135 11.699490 14.739944 8.498174 10.005649 32 H 2.771164 2.347935 6.063747 3.303352 4.110102 33 H 3.289638 3.892084 7.444151 2.590747 2.073111 34 H 3.410925 2.304031 6.353722 3.353833 2.059436 35 H 4.378518 4.967864 6.950231 2.520293 5.186508 36 H 4.785725 3.932295 5.456684 3.092697 5.175441 37 H 3.819372 4.623048 7.071720 3.841417 5.939489 38 H 5.213678 4.605828 6.402759 0.977092 2.440095 39 H 6.464820 4.493322 4.499085 2.320668 3.866057 40 H 6.931588 2.571325 2.608550 5.840306 5.215843 41 H 8.354727 5.195418 2.597564 4.754969 5.467234 42 H 5.869559 3.426802 6.118094 4.878673 2.132741 43 H 2.448618 6.810539 11.104263 6.191319 6.690764 44 H 8.018322 6.370892 7.118887 4.616659 3.130240 45 H 4.440945 8.692572 12.672467 7.060889 7.972081 46 H 4.900068 7.430988 10.148469 3.970048 5.991915 47 H 6.784564 10.849292 14.532726 8.520215 9.639158 48 H 7.115455 9.891060 12.413443 6.222548 8.100069 6 7 8 9 10 6 N 0.000000 7 N 5.073968 0.000000 8 N 6.943270 2.255401 0.000000 9 N 7.610275 10.646733 12.631330 0.000000 10 C 3.225524 2.977056 4.497118 10.368735 0.000000 11 C 2.494565 4.454918 5.940353 10.045558 1.562417 12 C 3.563411 2.426982 3.608746 10.397282 1.547147 13 C 4.669058 3.428179 4.405807 11.816228 1.535060 14 C 3.024780 5.381844 7.023770 10.095902 2.552082 15 C 1.297555 4.886788 6.489653 8.870035 2.556954 16 C 5.518752 4.310424 4.675726 12.915292 2.578404 17 C 5.498350 3.720733 4.735526 12.214084 2.547520 18 C 1.376899 5.975937 7.738797 6.866182 4.436947 19 C 6.849916 5.235659 5.228186 14.214400 3.868260 20 C 6.833826 4.748450 5.279634 13.569553 3.843523 21 C 6.037228 2.198828 1.322792 12.228959 3.601927 22 C 2.314201 6.469316 7.936562 7.777845 4.815225 23 C 7.395297 5.394486 5.489131 14.490008 4.333707 24 C 2.452437 6.680788 8.575552 5.396151 5.542299 25 C 6.382923 1.324002 1.353016 11.677981 4.126073 26 C 3.742254 7.863654 9.648039 4.833224 6.833448 27 C 2.826973 6.471708 8.546668 4.835885 5.595207 28 C 4.876281 8.714818 10.565545 3.510770 7.929401 29 C 4.212092 7.477562 9.566466 3.513263 6.886470 30 C 5.070274 8.547348 10.533339 2.592311 7.958406 31 C 6.465507 9.675199 11.665443 1.162981 9.275079 32 H 3.328930 4.971146 6.098456 10.937705 2.144467 33 H 2.938076 2.728760 4.164275 9.415386 2.158745 34 H 4.041635 3.302527 3.920522 11.078154 2.193749 35 H 2.791935 5.283269 7.165770 9.308183 2.826725 36 H 4.061820 5.508580 6.980806 11.058159 2.766534 37 H 3.260279 6.386798 7.984132 10.143958 3.501833 38 H 3.774999 1.925956 4.058722 9.687487 1.934129 39 H 5.269809 3.571326 4.975132 11.512412 2.705360 40 H 7.581446 6.068685 5.778660 15.052835 4.731482 41 H 7.577020 5.328196 5.871591 13.982723 4.713250 42 H 6.389116 3.228093 2.150898 12.839248 4.010017 43 H 3.357817 7.328763 8.678651 7.750396 5.835049 44 H 7.087648 2.103157 2.149015 11.834740 4.960985 45 H 4.105943 8.283251 9.911553 5.634558 7.129682 46 H 2.443904 5.723421 7.881333 5.656883 4.807911 47 H 5.843634 9.667233 11.442193 3.490779 8.910943 48 H 4.841597 7.608443 9.757221 3.495432 7.210193 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836063 4.488343 17 C 3.566565 3.643390 1.396974 3.626590 4.917212 18 C 3.674545 4.435604 5.908068 4.278242 2.220476 19 C 4.441059 4.406571 2.451568 4.854415 5.825696 20 C 4.741194 4.809447 2.442182 4.683559 6.169301 21 C 4.905382 2.535113 3.622740 6.123510 5.431503 22 C 3.914640 4.577175 6.193038 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188197 6.527989 24 C 4.938429 5.550353 7.042419 5.329555 3.583102 25 C 5.643704 3.476756 4.235507 6.570782 6.145171 26 C 6.169790 6.694222 8.339659 6.602528 4.730934 27 C 5.215047 5.789333 7.050708 5.375148 4.117686 28 C 7.360034 7.817318 9.441146 7.677032 5.977577 29 C 6.577039 7.055095 8.319631 6.646132 5.503325 30 C 7.541238 7.980844 9.438557 7.701953 6.306682 31 C 8.915674 9.301399 10.737045 9.008098 7.717562 32 H 1.094629 2.822271 2.628060 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141397 2.572127 34 H 2.764701 1.090007 2.830964 4.236135 3.116192 35 H 2.164129 4.177058 3.549549 1.090838 2.741129 36 H 2.172377 4.241194 2.704818 1.093032 3.441906 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741522 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629614 4.942292 40 H 5.153077 5.090500 3.427544 5.633992 6.465882 41 H 5.624069 5.718022 3.427586 5.387087 7.027503 42 H 5.095838 2.875903 3.927136 6.401555 5.615646 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035287 7.286220 6.982981 45 H 6.358114 6.878728 8.610586 6.908392 4.862728 46 H 4.558419 5.182174 6.200707 4.615512 3.706005 47 H 8.301082 8.724014 10.427183 8.651750 6.875910 48 H 7.039285 7.482056 8.566484 6.976501 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820610 0.000000 19 C 1.385139 2.783265 7.999362 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755271 4.310216 6.809776 4.518620 4.996284 22 C 6.656197 7.297196 1.373577 8.007747 8.561408 23 C 2.369124 2.386963 8.649729 1.387336 1.386417 24 C 7.912761 7.799713 1.470285 9.264704 9.168529 25 C 4.894744 4.354064 7.237871 5.569210 5.086671 26 C 9.127490 9.159551 2.511588 10.493207 10.524663 27 C 8.107872 7.575977 2.480669 9.411116 8.948723 28 C 10.321221 10.152112 3.780704 11.679797 11.530568 29 C 9.427937 8.743526 3.760706 10.714199 10.106069 30 C 10.462568 9.972279 4.273898 11.786870 11.347211 31 C 11.807390 11.189352 5.703208 13.117355 12.554717 32 H 2.738685 3.843875 4.309069 3.965704 4.809868 33 H 4.138443 4.493406 3.607666 5.471462 5.750347 34 H 2.893016 4.128595 4.767432 4.172087 5.124044 35 H 4.569119 3.844836 4.088379 5.589671 4.998894 36 H 3.378496 2.996090 5.344811 4.159294 3.841977 37 H 4.550114 4.626075 4.298214 5.510568 5.572310 38 H 4.027170 2.917031 4.923159 5.084973 4.237059 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649627 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681434 4.797776 7.083169 4.371891 5.362599 43 H 7.574304 8.336875 2.219293 8.914752 9.587476 44 H 5.783217 4.907152 7.943587 6.353971 5.546854 45 H 9.253759 9.553592 2.745246 10.621339 10.892343 46 H 7.341420 6.612909 2.665625 8.600308 7.974772 47 H 11.254623 11.183734 4.657330 12.621734 12.560742 48 H 9.765446 8.823602 4.628496 10.997387 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065760 8.848588 0.000000 24 C 7.792481 2.540160 9.803153 0.000000 25 C 2.088318 7.661295 5.630074 7.918574 0.000000 26 C 8.851385 3.032191 11.106276 1.402987 9.050911 27 C 7.930158 3.775241 9.758731 1.402679 7.698322 28 C 9.879673 4.415258 12.209359 2.425239 9.864288 29 C 9.060614 4.958140 10.992465 2.425382 8.634777 30 C 9.979952 5.222075 12.164129 2.803843 9.679875 31 C 11.201572 6.627850 13.434245 4.233172 10.750074 32 H 4.947327 4.214903 4.833766 5.688159 6.037776 33 H 3.205690 3.820983 6.133926 4.624003 3.869281 34 H 2.649134 4.593440 5.115247 6.025286 4.136432 35 H 6.397496 4.862031 5.743168 4.889221 6.516803 36 H 6.149951 5.780857 4.329901 6.392611 6.577040 37 H 7.006397 4.633983 5.940662 5.357937 7.590262 38 H 3.680800 5.665394 5.137787 5.606114 3.147281 39 H 4.697096 7.280218 3.374801 7.422252 4.300533 40 H 5.026377 8.506842 2.162106 9.978853 6.313516 41 H 5.784516 9.435139 2.144341 9.843348 5.558578 42 H 1.081200 6.936456 5.155679 8.182353 3.147902 43 H 7.607427 1.080565 9.819372 2.949653 8.467680 44 H 3.133651 8.481642 6.222711 8.482726 1.081334 45 H 9.022615 2.737008 11.352026 2.164310 9.449652 46 H 7.310070 4.035907 8.850453 2.145746 6.970545 47 H 10.742404 5.077364 13.201398 3.408886 10.787362 48 H 9.372602 5.899549 11.143893 3.409092 8.716833 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137403 8.076996 7.516404 8.392069 33 H 5.716616 4.913712 6.811583 6.150967 7.004345 34 H 7.061211 6.471637 8.276102 7.777717 8.598607 35 H 6.222064 4.681298 7.161939 5.866635 7.015284 36 H 7.683694 6.360606 8.741677 7.599534 8.710853 37 H 6.510963 5.556060 7.609414 6.806569 7.744222 38 H 6.936640 5.244692 7.785597 6.318018 7.521613 39 H 8.811547 7.019153 9.696229 8.094248 9.382622 40 H 11.148405 10.234079 12.384027 11.564590 12.581130 41 H 11.224392 9.493887 12.157795 10.573603 11.867260 42 H 9.172660 8.482773 10.282033 9.669730 10.514001 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613603 8.111448 10.314298 8.924678 10.002841 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320192 3.263548 0.000000 34 H 9.958613 2.611845 1.780343 0.000000 35 H 8.257350 3.059554 4.242088 4.737531 0.000000 36 H 9.989850 2.501010 4.711168 4.534434 1.776647 37 H 9.054029 2.479002 4.849976 4.878904 1.774639 38 H 8.686725 4.034336 2.585390 3.458181 3.474125 39 H 10.530986 4.299396 4.528265 4.585516 3.528655 40 H 13.938381 4.494640 6.149186 4.652196 6.463423 41 H 13.012009 5.787593 6.604600 6.125182 5.557252 42 H 11.782255 4.908978 3.592259 2.550533 6.832414 43 H 6.639454 5.148673 4.663678 5.376070 5.918431 44 H 10.974854 6.969640 4.762684 5.188528 7.113233 45 H 4.582564 6.843821 5.922702 7.083074 6.687671 46 H 4.600573 5.566142 4.424574 5.963775 3.823646 47 H 2.673619 8.956554 7.701466 9.117129 8.181577 48 H 2.675608 8.044558 6.641046 8.301238 6.083893 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812335 0.000000 39 H 3.136410 4.685587 2.431611 0.000000 40 H 4.968732 6.161684 6.061817 4.950633 0.000000 41 H 4.505099 6.273829 4.788149 2.502343 4.298725 42 H 6.416373 7.182845 4.510509 5.360217 4.660035 43 H 6.816812 5.595020 6.660493 8.341602 9.345375 44 H 7.260881 8.336728 3.672707 4.689558 7.132948 45 H 7.995297 6.722505 7.465068 9.317520 11.187420 46 H 5.528179 4.943597 4.332868 5.999809 9.475958 47 H 9.728082 8.523254 8.816518 10.754356 13.287981 48 H 7.844763 7.220344 6.403156 8.068163 11.905899 41 42 43 44 45 41 H 0.000000 42 H 6.240032 0.000000 43 H 10.480480 7.601268 0.000000 44 H 5.831074 4.164493 9.289958 0.000000 45 H 11.663232 9.220838 2.266862 10.095188 0.000000 46 H 8.473809 7.927412 4.788896 7.359154 4.295808 47 H 13.209488 11.097354 4.713983 11.244240 2.455380 48 H 10.516995 10.072001 6.344097 8.886378 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740831 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5701620238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3503. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3390 2968. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000313 -0.000001430 -0.000000994 2 9 0.000000189 -0.000001076 -0.000000438 3 9 -0.000000041 0.000000426 -0.000000023 4 8 -0.000000159 0.000000769 0.000000226 5 7 0.000000117 -0.000000731 0.000001058 6 7 0.000000110 -0.000000154 -0.000000631 7 7 -0.000000248 0.000000106 0.000001672 8 7 -0.000000111 -0.000000304 0.000002031 9 7 -0.000000108 0.000001327 -0.000000054 10 6 0.000000062 0.000000054 -0.000000020 11 6 0.000000047 -0.000000034 -0.000000651 12 6 -0.000000058 -0.000000516 0.000000558 13 6 -0.000000064 0.000000085 0.000000188 14 6 0.000000107 0.000000441 -0.000001219 15 6 0.000000069 -0.000000480 -0.000000765 16 6 0.000000109 -0.000000516 0.000000034 17 6 -0.000000171 0.000000756 0.000000054 18 6 0.000000089 -0.000000456 -0.000000593 19 6 0.000000153 -0.000000341 -0.000000089 20 6 -0.000000127 0.000000882 0.000000128 21 6 0.000000075 -0.000000850 0.000001824 22 6 0.000000288 -0.000001109 -0.000000846 23 6 -0.000000134 0.000000325 -0.000000197 24 6 0.000000047 -0.000000110 -0.000000531 25 6 -0.000000243 0.000000038 0.000002371 26 6 0.000000106 -0.000000474 -0.000000656 27 6 -0.000000062 0.000000631 -0.000000227 28 6 0.000000118 -0.000000089 -0.000000533 29 6 -0.000000079 0.000000997 -0.000000178 30 6 -0.000000050 0.000000616 -0.000000259 31 6 -0.000000203 0.000000945 -0.000000102 32 1 0.000000075 -0.000000642 -0.000000915 33 1 0.000000017 -0.000000612 0.000000631 34 1 0.000000106 -0.000001175 0.000000428 35 1 -0.000000018 0.000000905 -0.000001068 36 1 -0.000000001 0.000000639 -0.000001266 37 1 0.000000118 0.000000313 -0.000001770 38 1 -0.000000060 0.000000572 0.000000761 39 1 -0.000000180 0.000001207 0.000000290 40 1 0.000000098 -0.000000805 -0.000000297 41 1 -0.000000210 0.000001407 0.000000268 42 1 -0.000000037 -0.000001484 0.000001655 43 1 0.000000272 -0.000001540 -0.000000903 44 1 -0.000000272 0.000000393 0.000002689 45 1 0.000000185 -0.000000993 -0.000000840 46 1 -0.000000121 0.000000896 -0.000000205 47 1 0.000000078 -0.000000355 -0.000000636 48 1 -0.000000192 0.000001545 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000000725 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 0.000000052 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= -2.32D-11 DEPred=-2.31D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.62519281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.552129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730772 2.573134 2 9 0 -3.567912 -1.090222 1.752939 3 9 0 -7.014357 -1.105419 -1.411735 4 8 0 -0.869918 0.259093 -1.274039 5 7 0 -2.106286 2.040716 0.703459 6 7 0 1.543495 -1.027879 0.242236 7 7 0 -1.797437 2.734060 -0.414117 8 7 0 -3.462389 3.760873 0.708568 9 7 0 8.630836 0.988261 -1.660677 10 6 0 -1.555182 -0.221029 -0.146511 11 6 0 -0.890264 -1.574991 0.260693 12 6 0 -1.417039 0.802579 1.005361 13 6 0 -3.035685 -0.462148 -0.472675 14 6 0 -0.804287 -2.529826 -0.933107 15 6 0 0.472511 -1.397073 0.874958 16 6 0 -3.968321 -0.881649 0.476798 17 6 0 -3.517380 -0.273645 -1.770355 18 6 0 2.644706 -0.978650 1.067318 19 6 0 -5.305814 -1.104424 0.193792 20 6 0 -4.851184 -0.484640 -2.105988 21 6 0 -3.101055 2.664961 1.355247 22 6 0 2.396618 -1.327576 2.372468 23 6 0 -5.725542 -0.896826 -1.112130 24 6 0 3.938119 -0.566814 0.502327 25 6 0 -2.640805 3.753587 -0.366420 26 6 0 5.121913 -0.609035 1.254140 27 6 0 3.997732 -0.117035 -0.824945 28 6 0 6.328516 -0.209971 0.703443 29 6 0 5.199895 0.283716 -1.386323 30 6 0 6.375419 0.240871 -0.624057 31 6 0 7.618747 0.652877 -1.196221 32 1 0 -1.537158 -2.017068 1.025094 33 1 0 -0.355826 1.022698 1.147656 34 1 0 -1.831608 0.413292 1.935256 35 1 0 -0.144048 -2.117044 -1.697059 36 1 0 -1.793270 -2.690988 -1.369753 37 1 0 -0.407337 -3.496473 -0.612072 38 1 0 -1.048418 1.217768 -1.335591 39 1 0 -2.809553 0.040294 -2.529205 40 1 0 -5.992641 -1.428019 0.966617 41 1 0 -5.212730 -0.335091 -3.117043 42 1 0 -3.517909 2.295187 2.281797 43 1 0 3.079458 -1.364580 3.209118 44 1 0 -2.653817 4.514874 -1.134245 45 1 0 5.107769 -0.963908 2.279536 46 1 0 3.082811 -0.086403 -1.406043 47 1 0 7.238777 -0.247500 1.292389 48 1 0 5.236045 0.631807 -2.413252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622023 4.273455 6.295631 0.000000 5 N 5.083357 3.611167 6.201722 2.934839 0.000000 6 N 2.562674 5.330347 8.716563 3.127291 4.790606 7 N 5.942579 4.738760 6.553861 2.779427 1.350959 8 N 7.164038 4.963363 6.386936 4.786868 2.190430 9 N 9.355743 12.836757 15.786625 9.536536 11.044573 10 C 3.867722 2.900774 5.673229 1.404074 2.478236 11 C 2.835579 3.103482 6.365691 2.391585 3.840324 12 C 3.680119 2.961051 6.388487 2.406321 1.448858 13 C 5.016757 2.372994 4.138292 2.419280 2.917430 14 C 3.915041 4.113991 6.389286 2.810446 5.026271 15 C 1.751724 4.146086 7.833723 3.027076 4.300930 16 C 5.226466 1.353649 3.590956 3.737221 3.472573 17 C 6.256466 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251332 9.972927 4.400744 5.641001 19 C 6.530435 2.334832 2.344533 4.867328 4.515378 20 C 7.399081 4.111548 2.355137 4.134701 4.669569 21 C 5.965363 3.804932 6.098022 4.204678 1.343158 22 C 1.713465 6.001315 10.145738 5.146338 5.865759 23 C 7.491585 3.591850 1.339521 4.993941 5.002452 24 C 3.981113 7.627483 11.131507 5.191803 6.585932 25 C 7.083221 5.367838 6.620466 4.021355 2.089085 26 C 4.708440 8.717420 12.435527 6.561050 7.718244 27 C 4.974109 8.051805 11.071916 4.902773 6.652139 28 C 6.082934 9.990775 13.539130 7.479833 8.729918 29 C 6.292519 9.413666 12.293018 6.070902 7.799649 30 C 6.769715 10.309790 13.480320 7.274457 8.771606 31 C 8.195134 11.699457 14.739938 8.498151 10.005556 32 H 2.771163 2.347928 6.063740 3.303351 4.110106 33 H 3.289663 3.892081 7.444152 2.590751 2.073110 34 H 3.410949 2.304028 6.353716 3.353834 2.059437 35 H 4.378506 4.967867 6.950248 2.520290 5.186505 36 H 4.785715 3.932304 5.456697 3.092688 5.175443 37 H 3.819350 4.623047 7.071727 3.841414 5.939488 38 H 5.213697 4.605832 6.402767 0.977092 2.440093 39 H 6.464829 4.493321 4.499085 2.320668 3.866056 40 H 6.931581 2.571326 2.608550 5.840306 5.215854 41 H 8.354731 5.195418 2.597564 4.754969 5.467237 42 H 5.869581 3.426833 6.118124 4.878678 2.132741 43 H 2.448619 6.810526 11.104257 6.191331 6.690763 44 H 8.018343 6.370910 7.118918 4.616655 3.130240 45 H 4.440944 8.692566 12.672467 7.060904 7.972100 46 H 4.900065 7.430945 10.148459 3.969995 5.991775 47 H 6.784565 10.849278 14.532726 8.520219 9.639138 48 H 7.115453 9.891016 12.413433 6.222500 8.099922 6 7 8 9 10 6 N 0.000000 7 N 5.073934 0.000000 8 N 6.943234 2.255401 0.000000 9 N 7.610276 10.646624 12.631184 0.000000 10 C 3.225513 2.977054 4.497126 10.368705 0.000000 11 C 2.494566 4.454913 5.940360 10.045560 1.562417 12 C 3.563383 2.426982 3.608746 10.397213 1.547147 13 C 4.669052 3.428182 4.405828 11.816207 1.535061 14 C 3.024791 5.381839 7.023781 10.095933 2.552081 15 C 1.297555 4.886782 6.489648 8.870036 2.556955 16 C 5.518743 4.310431 4.675756 12.915267 2.578405 17 C 5.498350 3.720736 4.735549 12.214074 2.547520 18 C 1.376899 5.975910 7.738759 6.866181 4.436940 19 C 6.849909 5.235668 5.228224 14.214381 3.868260 20 C 6.833827 4.748455 5.279665 13.569547 3.843523 21 C 6.037194 2.198828 1.322792 12.228835 3.601935 22 C 2.314201 6.469315 7.936551 7.777843 4.815229 23 C 7.395295 5.394494 5.489168 14.489998 4.333708 24 C 2.452437 6.680736 8.575484 5.396151 5.542284 25 C 6.382887 1.324001 1.353016 11.677844 4.126076 26 C 3.742252 7.863636 9.648005 4.833224 6.833445 27 C 2.826975 6.471592 8.546534 4.835885 5.595171 28 C 4.876280 8.714778 10.565484 3.510769 7.929391 29 C 4.212094 7.477434 9.566314 3.513263 6.886433 30 C 5.070274 8.547259 10.533223 2.592311 7.958382 31 C 6.465507 9.675098 11.665309 1.162981 9.275052 32 H 3.328932 4.971146 6.098468 10.937709 2.144467 33 H 2.938039 2.728762 4.164269 9.415308 2.158745 34 H 4.041611 3.302527 3.920524 11.078090 2.193747 35 H 2.791943 5.283261 7.165776 9.308213 2.826725 36 H 4.061828 5.508576 6.980824 11.058187 2.766534 37 H 3.260299 6.386792 7.984142 10.144013 3.501833 38 H 3.774981 1.925950 4.058723 9.687431 1.934130 39 H 5.269811 3.571323 4.975146 11.512406 2.705359 40 H 7.581438 6.068696 5.778700 15.052813 4.731482 41 H 7.577024 5.328201 5.871620 13.982725 4.713250 42 H 6.389084 3.228093 2.150899 12.839126 4.010027 43 H 3.357817 7.328764 8.678639 7.750391 5.835053 44 H 7.087611 2.103157 2.149015 11.834590 4.960986 45 H 4.105938 8.283272 9.911564 5.634558 7.129690 46 H 2.443909 5.723264 7.881165 5.656883 4.807861 47 H 5.843633 9.667214 11.442153 3.490778 8.910940 48 H 4.841600 7.608276 9.757027 3.495431 7.210146 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836069 4.488338 17 C 3.566566 3.643389 1.396974 3.626597 4.917215 18 C 3.674545 4.435582 5.908062 4.278248 2.220476 19 C 4.441058 4.406572 2.451568 4.854422 5.825691 20 C 4.741195 4.809446 2.442182 4.683567 6.169303 21 C 4.905389 2.535113 3.622759 6.123521 5.431498 22 C 3.914640 4.577174 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188206 6.527988 24 C 4.938430 5.550315 7.042409 5.329569 3.583102 25 C 5.643705 3.476756 4.235521 6.570784 6.145165 26 C 6.169788 6.694209 8.339657 6.602525 4.730932 27 C 5.215051 5.789254 7.050685 5.375188 4.117688 28 C 7.360034 7.817291 9.441139 7.677037 5.977576 29 C 6.577043 7.055011 8.319606 6.646174 5.503326 30 C 7.541240 7.980785 9.438540 7.701978 6.306682 31 C 8.915676 9.301334 10.737026 9.008126 7.717563 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796483 1.093103 3.465817 4.141390 2.572119 34 H 2.764699 1.090007 2.830959 4.236135 3.116187 35 H 2.164129 4.177054 3.549558 1.090838 2.741127 36 H 2.172377 4.241194 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741528 3.777043 3.746618 39 H 3.751846 3.874704 2.129061 3.629619 4.942297 40 H 5.153075 5.090501 3.427544 5.633999 6.465876 41 H 5.624070 5.718022 3.427586 5.387096 7.027506 42 H 5.095847 2.875904 3.927156 6.401570 5.615641 43 H 4.949361 5.456336 7.194787 5.796490 3.499361 44 H 6.491720 4.459671 5.035300 7.286220 6.982974 45 H 6.358109 6.878744 8.610590 6.908370 4.862724 46 H 4.558424 5.182066 6.200674 4.615573 3.706007 47 H 8.301081 8.724001 10.427180 8.651747 6.875909 48 H 7.039290 7.481952 8.566452 6.976558 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640049 6.820610 0.000000 19 C 1.385139 2.783265 7.999353 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755298 4.310233 6.809741 4.518650 4.996307 22 C 6.656190 7.297200 1.373577 8.007740 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912747 7.799711 1.470285 9.264692 9.168528 25 C 4.894765 4.354080 7.237838 5.569235 5.086692 26 C 9.127482 9.159554 2.511587 10.493200 10.524666 27 C 8.107846 7.575965 2.480669 9.411097 8.948716 28 C 10.321209 10.152113 3.780704 11.679787 11.530569 29 C 9.427909 8.743513 3.760706 10.714178 10.106061 30 C 10.462547 9.972272 4.273898 11.786854 11.347207 31 C 11.807367 11.189343 5.703207 13.117337 12.554712 32 H 2.738678 3.843870 4.309070 3.965697 4.809862 33 H 4.138443 4.493408 3.607636 5.471461 5.750349 34 H 2.893011 4.128590 4.767412 4.172081 5.124038 35 H 4.569127 3.844849 4.088382 5.589683 4.998910 36 H 3.378507 2.996095 5.344816 4.159306 3.841985 37 H 4.550116 4.626080 4.298227 5.510572 5.572316 38 H 4.027175 2.917037 4.923148 5.084979 4.237067 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649616 1.083376 3.410834 41 H 3.842262 2.166000 8.925377 3.400319 1.084118 42 H 3.681464 4.797794 7.083134 4.371924 5.362622 43 H 7.574297 8.336879 2.219292 8.914744 9.587477 44 H 5.783237 4.907167 7.943553 6.353997 5.546877 45 H 9.253757 9.553600 2.745244 10.621336 10.892348 46 H 7.341387 6.612889 2.665625 8.600284 7.974760 47 H 11.254615 11.183738 4.657330 12.621727 12.560746 48 H 9.765413 8.823583 4.628496 10.997362 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065788 8.848585 0.000000 24 C 7.792420 2.540159 9.803148 0.000000 25 C 2.088318 7.661289 5.630100 7.918512 0.000000 26 C 8.851355 3.032192 11.106274 1.402987 9.050883 27 C 7.930039 3.775239 9.758719 1.402678 7.698190 28 C 9.879620 4.415258 12.209356 2.425239 9.864234 29 C 9.060480 4.958138 10.992453 2.425382 8.634627 30 C 9.979851 5.222073 12.164121 2.803842 9.679765 31 C 11.201457 6.627848 13.434236 4.233172 10.749948 32 H 4.947340 4.214904 4.833759 5.688161 6.037781 33 H 3.205684 3.820981 6.133927 4.623955 3.869278 34 H 2.649135 4.593439 5.115241 6.025251 4.136433 35 H 6.397502 4.862026 5.743183 4.889233 6.516802 36 H 6.149969 5.780855 4.329913 6.392622 6.577046 37 H 7.006407 4.633979 5.940667 5.357963 7.590263 38 H 3.680801 5.665400 5.137794 5.606088 3.147279 39 H 4.697107 7.280226 3.374801 7.422254 4.300541 40 H 5.026409 8.506832 2.162106 9.978839 6.313543 41 H 5.784536 9.435144 2.144341 9.843351 5.558598 42 H 1.081201 6.936445 5.155709 8.182292 3.147903 43 H 7.607416 1.080565 9.819368 2.949651 8.467674 44 H 3.133651 8.481636 6.222739 8.482661 1.081334 45 H 9.022627 2.737010 11.352027 2.164309 9.449669 46 H 7.309920 4.035904 8.850438 2.145746 6.970374 47 H 10.742370 5.077365 13.201397 3.408886 10.787330 48 H 9.372435 5.899546 11.143878 3.409092 8.716639 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137408 8.076998 7.516410 8.392072 33 H 5.716600 4.913615 6.811550 6.150868 7.004276 34 H 7.061199 6.471566 8.276077 7.777642 8.598553 35 H 6.222058 4.681342 7.161942 5.866679 7.015308 36 H 7.683691 6.360641 8.741682 7.599572 8.710875 37 H 6.510964 5.556127 7.609428 6.806639 7.744267 38 H 6.936635 5.244625 7.785580 6.317946 7.521567 39 H 8.811554 7.019145 9.696234 8.094238 9.382619 40 H 11.148396 10.234058 12.384015 11.564568 12.581112 41 H 11.224399 9.493886 12.157801 10.573602 11.867262 42 H 9.172628 8.482660 10.281979 9.669603 10.513902 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613574 8.111310 10.314240 8.924519 10.002724 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147856 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320117 3.263548 0.000000 34 H 9.958553 2.611848 1.780343 0.000000 35 H 8.257378 3.059554 4.242079 4.737529 0.000000 36 H 9.989876 2.501011 4.711163 4.534437 1.776647 37 H 9.054080 2.479001 4.849969 4.878903 1.774639 38 H 8.686672 4.034336 2.585393 3.458180 3.474121 39 H 10.530981 4.299392 4.528267 4.585512 3.528668 40 H 13.938361 4.494633 6.149185 4.652191 6.463434 41 H 13.012011 5.787587 6.604602 6.125176 5.557270 42 H 11.782143 4.908994 3.592252 2.550535 6.832424 43 H 6.639450 5.148674 4.663678 5.376070 5.918426 44 H 10.974718 6.969644 4.762681 5.188529 7.113229 45 H 4.582565 6.843817 5.922720 7.083090 6.687646 46 H 4.600574 5.566149 4.424444 5.963681 3.823717 47 H 2.673619 8.956554 7.701450 9.117117 8.181570 48 H 2.675608 8.044566 6.640925 8.301144 6.083955 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812332 0.000000 39 H 3.136409 4.685592 2.431616 0.000000 40 H 4.968746 6.161687 6.061823 4.950633 0.000000 41 H 4.505106 6.273836 4.788156 2.502344 4.298725 42 H 6.416396 7.182859 4.510511 5.360228 4.660071 43 H 6.816810 5.595015 6.660500 8.341611 9.345363 44 H 7.260885 8.336727 3.672703 4.689566 7.132976 45 H 7.995277 6.722475 7.465085 9.317532 11.187415 46 H 5.528232 4.943693 4.332768 5.999792 9.475932 47 H 9.728078 8.523254 8.816512 10.754364 13.287971 48 H 7.844815 7.220437 6.403060 8.068146 11.905872 41 42 43 44 45 41 H 0.000000 42 H 6.240052 0.000000 43 H 10.480483 7.601254 0.000000 44 H 5.831096 4.164493 9.289952 0.000000 45 H 11.663240 9.220847 2.266871 10.095205 0.000000 46 H 8.473805 7.927272 4.788889 7.358976 4.295807 47 H 13.209496 11.097318 4.713985 11.244206 2.455381 48 H 10.516991 10.071843 6.344090 8.886168 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740818 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710754169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2420 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000211 -0.000001283 -0.000000851 2 9 0.000000155 -0.000001149 -0.000000102 3 9 -0.000000058 0.000000411 -0.000000068 4 8 -0.000000056 0.000000483 0.000000277 5 7 -0.000000219 -0.000000202 0.000001510 6 7 0.000000007 0.000000002 -0.000000577 7 7 -0.000000076 0.000000151 0.000001595 8 7 -0.000000161 -0.000000814 0.000002581 9 7 -0.000000234 0.000001228 -0.000000009 10 6 -0.000000067 -0.000000059 0.000000102 11 6 0.000000139 -0.000000362 -0.000000811 12 6 0.000000124 -0.000000712 0.000000596 13 6 0.000000046 0.000000117 -0.000000148 14 6 -0.000000017 0.000000471 -0.000001263 15 6 0.000000174 -0.000000391 -0.000000703 16 6 0.000000035 -0.000000374 -0.000000339 17 6 -0.000000061 0.000000792 0.000000249 18 6 0.000000167 -0.000000447 -0.000000727 19 6 -0.000000051 -0.000000379 -0.000000261 20 6 -0.000000133 0.000000896 0.000000139 21 6 -0.000000151 -0.000000894 0.000001560 22 6 0.000000154 -0.000001204 -0.000000815 23 6 0.000000061 0.000000304 0.000000179 24 6 0.000000066 -0.000000078 -0.000000536 25 6 -0.000000134 0.000000077 0.000002114 26 6 0.000000112 -0.000000400 -0.000000625 27 6 -0.000000052 0.000000600 -0.000000353 28 6 -0.000000009 -0.000000089 -0.000000486 29 6 -0.000000163 0.000000951 -0.000000157 30 6 -0.000000076 0.000000622 -0.000000274 31 6 -0.000000002 0.000001042 -0.000000195 32 1 0.000000257 -0.000000617 -0.000000921 33 1 0.000000042 -0.000000664 0.000000609 34 1 0.000000120 -0.000001073 0.000000374 35 1 -0.000000030 0.000000875 -0.000001073 36 1 0.000000051 0.000000637 -0.000001255 37 1 0.000000118 0.000000283 -0.000001808 38 1 -0.000000254 0.000000747 0.000000784 39 1 -0.000000187 0.000001216 0.000000246 40 1 0.000000173 -0.000000803 -0.000000280 41 1 -0.000000204 0.000001417 0.000000210 42 1 0.000000139 -0.000001295 0.000001394 43 1 0.000000304 -0.000001618 -0.000000889 44 1 -0.000000321 0.000000556 0.000002607 45 1 0.000000224 -0.000000982 -0.000000809 46 1 -0.000000075 0.000000876 -0.000000226 47 1 0.000000126 -0.000000367 -0.000000551 48 1 -0.000000213 0.000001503 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002607 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000055 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= -4.55D-13 DEPred=-2.55D-11 R= 1.78D-02 Trust test= 1.78D-02 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.23219439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Quartic linear search produced a step of -0.48445. Iteration 1 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00156 D100 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D101 -3.13602 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 -0.00000 0.00000 -0.00000 0.01370 D103 0.00483 -0.00000 -0.00000 0.00000 -0.00000 0.00483 D104 -3.12863 0.00000 -0.00000 0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 -0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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 0.000027 0.000004 NO Predicted change in Energy=-2.020102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730744 2.573138 2 9 0 -3.567917 -1.090231 1.752932 3 9 0 -7.014347 -1.105429 -1.411757 4 8 0 -0.869917 0.259115 -1.274026 5 7 0 -2.106307 2.040717 0.703478 6 7 0 1.543501 -1.027870 0.242235 7 7 0 -1.797459 2.734072 -0.414092 8 7 0 -3.462433 3.760857 0.708589 9 7 0 8.630855 0.988204 -1.660697 10 6 0 -1.555183 -0.221017 -0.146504 11 6 0 -0.890259 -1.574979 0.260693 12 6 0 -1.417050 0.802584 1.005374 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804278 -2.529807 -0.933112 15 6 0 0.472516 -1.397057 0.874959 16 6 0 -3.968320 -0.881654 0.476791 17 6 0 -3.517373 -0.273634 -1.770357 18 6 0 2.644712 -0.978638 1.067318 19 6 0 -5.305812 -1.104434 0.193778 20 6 0 -4.851175 -0.484635 -2.105997 21 6 0 -3.101089 2.664945 1.355262 22 6 0 2.396621 -1.327554 2.372471 23 6 0 -5.725535 -0.896831 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640841 3.753588 -0.366394 26 6 0 5.121916 -0.609009 1.254146 27 6 0 3.997747 -0.117072 -0.824960 28 6 0 6.328521 -0.209959 0.703445 29 6 0 5.199913 0.283664 -1.386342 30 6 0 6.375433 0.240843 -0.624069 31 6 0 7.618764 0.652834 -1.196238 32 1 0 -1.537150 -2.017063 1.025092 33 1 0 -0.355839 1.022710 1.147673 34 1 0 -1.831618 0.413289 1.935266 35 1 0 -0.144041 -2.117019 -1.697063 36 1 0 -1.793260 -2.690973 -1.369758 37 1 0 -0.407322 -3.496455 -0.612082 38 1 0 -1.048425 1.217789 -1.335575 39 1 0 -2.809545 0.040312 -2.529203 40 1 0 -5.992640 -1.428037 0.966598 41 1 0 -5.212717 -0.335082 -3.117053 42 1 0 -3.517944 2.295160 2.281807 43 1 0 3.079460 -1.364557 3.209121 44 1 0 -2.653857 4.514880 -1.134214 45 1 0 5.107766 -0.963851 2.279553 46 1 0 3.082830 -0.086458 -1.406065 47 1 0 7.238779 -0.247469 1.292397 48 1 0 5.236068 0.631725 -2.413282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622014 4.273455 6.295631 0.000000 5 N 5.083345 3.611163 6.201718 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127294 4.790623 7 N 5.942567 4.738756 6.553856 2.779430 1.350959 8 N 7.164026 4.963349 6.386916 4.786866 2.190430 9 N 9.355744 12.836775 15.786628 9.536549 11.044626 10 C 3.867715 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680107 2.961050 6.388487 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917428 14 C 3.915048 4.113990 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226467 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251342 9.972928 4.400743 5.641016 19 C 6.530437 2.334832 2.344533 4.867328 4.515374 20 C 7.399080 4.111548 2.355137 4.134701 4.669566 21 C 5.965351 3.804920 6.098007 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191807 6.585959 25 C 7.083209 5.367830 6.620452 4.021356 2.089085 26 C 4.708440 8.717428 12.435528 6.561049 7.718257 27 C 4.974110 8.051822 11.071919 4.902788 6.652192 28 C 6.082935 9.990785 13.539131 7.479836 8.729941 29 C 6.292520 9.413685 12.293021 6.070919 7.799707 30 C 6.769716 10.309806 13.480323 7.274467 8.771649 31 C 8.195134 11.699474 14.739941 8.498162 10.005605 32 H 2.771163 2.347931 6.063744 3.303352 4.110104 33 H 3.289649 3.892083 7.444151 2.590749 2.073110 34 H 3.410937 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967865 6.950239 2.520292 5.186507 36 H 4.785720 3.932299 5.456690 3.092693 5.175442 37 H 3.819361 4.623047 7.071723 3.841416 5.939488 38 H 5.213687 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931585 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869570 3.426818 6.118108 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191325 6.690764 44 H 8.018332 6.370902 7.118903 4.616657 3.130240 45 H 4.440945 8.692570 12.672468 7.060897 7.972095 46 H 4.900066 7.430966 10.148464 3.970021 5.991843 47 H 6.784565 10.849286 14.532727 8.520218 9.639152 48 H 7.115454 9.891038 12.413438 6.222524 8.099995 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610276 10.646681 12.631260 0.000000 10 C 3.225519 2.977055 4.497122 10.368721 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563398 2.426982 3.608746 10.397249 1.547147 13 C 4.669055 3.428181 4.405817 11.816218 1.535060 14 C 3.024785 5.381842 7.023775 10.095916 2.552081 15 C 1.297555 4.886785 6.489651 8.870036 2.556955 16 C 5.518748 4.310428 4.675741 12.915280 2.578405 17 C 5.498350 3.720734 4.735537 12.214079 2.547520 18 C 1.376899 5.975924 7.738779 6.866182 4.436943 19 C 6.849912 5.235664 5.228205 14.214391 3.868260 20 C 6.833826 4.748452 5.279649 13.569550 3.843523 21 C 6.037212 2.198828 1.322792 12.228900 3.601931 22 C 2.314201 6.469315 7.936557 7.777844 4.815227 23 C 7.395296 5.394490 5.489149 14.490003 4.333707 24 C 2.452437 6.680763 8.575520 5.396151 5.542292 25 C 6.382906 1.324001 1.353016 11.677915 4.126075 26 C 3.742253 7.863648 9.648026 4.833224 6.833448 27 C 2.826974 6.471650 8.546601 4.835885 5.595189 28 C 4.876280 8.714801 10.565519 3.510770 7.929396 29 C 4.212093 7.477498 9.566391 3.513263 6.886452 30 C 5.070274 8.547306 10.533283 2.592311 7.958395 31 C 6.465507 9.675151 11.665379 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938059 2.728761 4.164272 9.415349 2.158745 34 H 4.041624 3.302527 3.920523 11.078124 2.193748 35 H 2.791939 5.283265 7.165773 9.308198 2.826725 36 H 4.061824 5.508578 6.980814 11.058172 2.766534 37 H 3.260288 6.386795 7.984137 10.143984 3.501833 38 H 3.774990 1.925953 4.058722 9.687460 1.934130 39 H 5.269810 3.571324 4.975139 11.512409 2.705360 40 H 7.581442 6.068691 5.778680 15.052824 4.731482 41 H 7.577022 5.328198 5.871605 13.982723 4.713250 42 H 6.389101 3.228093 2.150899 12.839190 4.010022 43 H 3.357817 7.328763 8.678645 7.750394 5.835051 44 H 7.087631 2.103157 2.149015 11.834668 4.960986 45 H 4.105940 8.283265 9.911564 5.634558 7.129687 46 H 2.443907 5.723340 7.881247 5.656883 4.807885 47 H 5.843633 9.667227 11.442178 3.490778 8.910943 48 H 4.841599 7.608359 9.757123 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406572 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905386 2.535113 3.622749 6.123516 5.431501 22 C 3.914640 4.577175 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550335 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235514 6.570783 6.145168 26 C 6.169789 6.694218 8.339658 6.602525 4.730933 27 C 5.215049 5.789294 7.050696 5.375168 4.117687 28 C 7.360034 7.817307 9.441143 7.677033 5.977577 29 C 6.577041 7.055054 8.319618 6.646153 5.503326 30 C 7.541239 7.980816 9.438549 7.701965 6.306682 31 C 8.915675 9.301368 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095843 2.875903 3.927146 6.401562 5.615644 43 H 4.949361 5.456336 7.194787 5.796492 3.499361 44 H 6.491720 4.459671 5.035293 7.286220 6.982978 45 H 6.358111 6.878739 8.610589 6.908379 4.862726 46 H 4.558422 5.182119 6.200690 4.615544 3.706006 47 H 8.301081 8.724011 10.427182 8.651747 6.875909 48 H 7.039288 7.482004 8.566467 6.976530 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755284 4.310224 6.809760 4.518635 4.996295 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894755 4.354072 7.237855 5.569222 5.086681 26 C 9.127487 9.159553 2.511587 10.493204 10.524665 27 C 8.107859 7.575970 2.480669 9.411106 8.948719 28 C 10.321216 10.152113 3.780704 11.679793 11.530569 29 C 9.427923 8.743519 3.760706 10.714189 10.106065 30 C 10.462558 9.972275 4.273898 11.786862 11.347209 31 C 11.807379 11.189348 5.703208 13.117347 12.554715 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607652 5.471462 5.750348 34 H 2.893013 4.128593 4.767423 4.172084 5.124041 35 H 4.569122 3.844842 4.088381 5.589676 4.998901 36 H 3.378500 2.996093 5.344813 4.159299 3.841981 37 H 4.550114 4.626078 4.298220 5.510570 5.572313 38 H 4.027172 2.917034 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681449 4.797785 7.083153 4.371907 5.362610 43 H 7.574301 8.336877 2.219292 8.914749 9.587477 44 H 5.783228 4.907159 7.943570 6.353984 5.546865 45 H 9.253759 9.553596 2.745245 10.621338 10.892346 46 H 7.341403 6.612899 2.665625 8.600295 7.974765 47 H 11.254620 11.183736 4.657330 12.621732 12.560745 48 H 9.765429 8.823592 4.628496 10.997375 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065773 8.848587 0.000000 24 C 7.792453 2.540160 9.803151 0.000000 25 C 2.088318 7.661292 5.630087 7.918544 0.000000 26 C 8.851374 3.032192 11.106276 1.402987 9.050900 27 C 7.930099 3.775240 9.758725 1.402679 7.698256 28 C 9.879651 4.415258 12.209358 2.425239 9.864265 29 C 9.060548 4.958139 10.992459 2.425382 8.634702 30 C 9.979904 5.222074 12.164125 2.803843 9.679822 31 C 11.201517 6.627849 13.434241 4.233172 10.750014 32 H 4.947334 4.214904 4.833763 5.688160 6.037779 33 H 3.205687 3.820982 6.133926 4.623981 3.869279 34 H 2.649134 4.593440 5.115244 6.025270 4.136432 35 H 6.397499 4.862029 5.743175 4.889226 6.516802 36 H 6.149960 5.780856 4.329907 6.392616 6.577043 37 H 7.006402 4.633981 5.940664 5.357949 7.590263 38 H 3.680800 5.665396 5.137791 5.606102 3.147280 39 H 4.697101 7.280222 3.374801 7.422252 4.300537 40 H 5.026393 8.506837 2.162106 9.978847 6.313530 41 H 5.784525 9.435141 2.144341 9.843349 5.558587 42 H 1.081201 6.936451 5.155693 8.182325 3.147903 43 H 7.607422 1.080565 9.819371 2.949652 8.467677 44 H 3.133651 8.481639 6.222725 8.482695 1.081334 45 H 9.022626 2.737009 11.352027 2.164310 9.449665 46 H 7.309993 4.035905 8.850445 2.145746 6.970457 47 H 10.742392 5.077365 13.201398 3.408886 10.787350 48 H 9.372518 5.899548 11.143885 3.409092 8.716735 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137406 8.076997 7.516407 8.392070 33 H 5.716611 4.913664 6.811570 6.150918 7.004313 34 H 7.061208 6.471602 8.276092 7.777681 8.598582 35 H 6.222060 4.681320 7.161940 5.866657 7.015295 36 H 7.683691 6.360624 8.741678 7.599553 8.710864 37 H 6.510961 5.556094 7.609418 6.806604 7.744243 38 H 6.936638 5.244658 7.785590 6.317982 7.521591 39 H 8.811550 7.019148 9.696232 8.094243 9.382620 40 H 11.148401 10.234068 12.384021 11.564579 12.581121 41 H 11.224395 9.493886 12.157798 10.573602 11.867260 42 H 9.172648 8.482717 10.282010 9.669667 10.513954 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613592 8.111378 10.314272 8.924598 10.002785 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320157 3.263548 0.000000 34 H 9.958585 2.611846 1.780343 0.000000 35 H 8.257363 3.059554 4.242084 4.737530 0.000000 36 H 9.989862 2.501010 4.711166 4.534435 1.776647 37 H 9.054053 2.479002 4.849973 4.878904 1.774639 38 H 8.686700 4.034336 2.585392 3.458180 3.474123 39 H 10.530983 4.299394 4.528266 4.585514 3.528661 40 H 13.938371 4.494637 6.149185 4.652193 6.463427 41 H 13.012010 5.787591 6.604601 6.125179 5.557261 42 H 11.782202 4.908986 3.592255 2.550534 6.832419 43 H 6.639452 5.148674 4.663678 5.376070 5.918428 44 H 10.974789 6.969642 4.762682 5.188528 7.113231 45 H 4.582565 6.843818 5.922715 7.083086 6.687657 46 H 4.600573 5.566145 4.424508 5.963727 3.823683 47 H 2.673619 8.956553 7.701462 9.117126 8.181572 48 H 2.675608 8.044562 6.640986 8.301191 6.083925 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416384 7.182852 4.510510 5.360222 4.660053 43 H 6.816811 5.595018 6.660496 8.341606 9.345370 44 H 7.260883 8.336728 3.672705 4.689562 7.132962 45 H 7.995285 6.722487 7.465078 9.317526 11.187419 46 H 5.528207 4.943647 4.332816 5.999799 9.475944 47 H 9.728079 8.523251 8.816517 10.754360 13.287977 48 H 7.844790 7.220391 6.403107 8.068154 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240041 0.000000 43 H 10.480481 7.601262 0.000000 44 H 5.831085 4.164493 9.289955 0.000000 45 H 11.663236 9.220848 2.266867 10.095201 0.000000 46 H 8.473806 7.927340 4.788892 7.359062 4.295808 47 H 13.209492 11.097341 4.713984 11.244228 2.455381 48 H 10.516992 10.071922 6.344093 8.886272 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705825033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3505 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000251 -0.000001331 -0.000000940 2 9 0.000000159 -0.000001103 -0.000000335 3 9 -0.000000050 0.000000418 -0.000000040 4 8 -0.000000102 0.000000650 0.000000244 5 7 0.000000091 -0.000000552 0.000001194 6 7 0.000000064 -0.000000044 -0.000000599 7 7 -0.000000241 0.000000148 0.000001697 8 7 -0.000000105 -0.000000418 0.000002184 9 7 -0.000000142 0.000001300 -0.000000043 10 6 0.000000019 0.000000013 0.000000042 11 6 0.000000098 -0.000000180 -0.000000709 12 6 0.000000005 -0.000000589 0.000000586 13 6 -0.000000010 0.000000101 0.000000017 14 6 0.000000056 0.000000447 -0.000001248 15 6 0.000000117 -0.000000482 -0.000000727 16 6 0.000000080 -0.000000468 -0.000000032 17 6 -0.000000133 0.000000773 0.000000115 18 6 0.000000113 -0.000000463 -0.000000639 19 6 0.000000077 -0.000000357 -0.000000149 20 6 -0.000000137 0.000000888 0.000000131 21 6 -0.000000036 -0.000000912 0.000001709 22 6 0.000000250 -0.000001172 -0.000000855 23 6 -0.000000053 0.000000328 -0.000000070 24 6 0.000000040 -0.000000097 -0.000000533 25 6 -0.000000228 0.000000038 0.000002277 26 6 0.000000136 -0.000000438 -0.000000638 27 6 -0.000000043 0.000000624 -0.000000311 28 6 0.000000072 -0.000000078 -0.000000554 29 6 -0.000000077 0.000000982 -0.000000142 30 6 -0.000000032 0.000000635 -0.000000281 31 6 -0.000000222 0.000000942 -0.000000094 32 1 0.000000158 -0.000000626 -0.000000920 33 1 0.000000023 -0.000000640 0.000000618 34 1 0.000000113 -0.000001136 0.000000409 35 1 -0.000000023 0.000000894 -0.000001074 36 1 0.000000019 0.000000639 -0.000001262 37 1 0.000000115 0.000000301 -0.000001785 38 1 -0.000000153 0.000000630 0.000000778 39 1 -0.000000178 0.000001207 0.000000272 40 1 0.000000123 -0.000000805 -0.000000284 41 1 -0.000000205 0.000001410 0.000000246 42 1 0.000000026 -0.000001410 0.000001586 43 1 0.000000284 -0.000001579 -0.000000900 44 1 -0.000000293 0.000000454 0.000002666 45 1 0.000000201 -0.000000996 -0.000000826 46 1 -0.000000099 0.000000893 -0.000000210 47 1 0.000000085 -0.000000369 -0.000000600 48 1 -0.000000212 0.000001530 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000000722 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 0.000000021 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= 2.59D-11 DEPred=-2.02D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.76306720D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20827 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D5 -2.79056 -0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 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0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-3.254839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730762 2.573135 2 9 0 -3.567914 -1.090223 1.752937 3 9 0 -7.014353 -1.105422 -1.411742 4 8 0 -0.869918 0.259100 -1.274035 5 7 0 -2.106293 2.040717 0.703464 6 7 0 1.543497 -1.027875 0.242236 7 7 0 -1.797445 2.734064 -0.414110 8 7 0 -3.462405 3.760867 0.708573 9 7 0 8.630843 0.988242 -1.660683 10 6 0 -1.555182 -0.221025 -0.146508 11 6 0 -0.890262 -1.574987 0.260693 12 6 0 -1.417043 0.802581 1.005365 13 6 0 -3.035684 -0.462146 -0.472675 14 6 0 -0.804284 -2.529820 -0.933108 15 6 0 0.472513 -1.397067 0.874959 16 6 0 -3.968321 -0.881649 0.476796 17 6 0 -3.517377 -0.273643 -1.770355 18 6 0 2.644708 -0.978646 1.067318 19 6 0 -5.305814 -1.104426 0.193788 20 6 0 -4.851180 -0.484640 -2.105991 21 6 0 -3.101067 2.664955 1.355250 22 6 0 2.396620 -1.327569 2.372469 23 6 0 -5.725539 -0.896828 -1.112135 24 6 0 3.938122 -0.566814 0.502327 25 6 0 -2.640819 3.753586 -0.366413 26 6 0 5.121915 -0.609031 1.254140 27 6 0 3.997737 -0.117043 -0.824948 28 6 0 6.328519 -0.209971 0.703442 29 6 0 5.199900 0.283703 -1.386327 30 6 0 6.375424 0.240862 -0.624061 31 6 0 7.618753 0.652863 -1.196227 32 1 0 -1.537155 -2.017066 1.025094 33 1 0 -0.355830 1.022703 1.147661 34 1 0 -1.831611 0.413293 1.935259 35 1 0 -0.144045 -2.117036 -1.697059 36 1 0 -1.793266 -2.690984 -1.369754 37 1 0 -0.407331 -3.496467 -0.612074 38 1 0 -1.048421 1.217775 -1.335587 39 1 0 -2.809550 0.040298 -2.529205 40 1 0 -5.992641 -1.428023 0.966612 41 1 0 -5.212725 -0.335090 -3.117047 42 1 0 -3.517921 2.295178 2.281799 43 1 0 3.079459 -1.364574 3.209119 44 1 0 -2.653833 4.514875 -1.134237 45 1 0 5.107770 -0.963898 2.279539 46 1 0 3.082816 -0.086413 -1.406048 47 1 0 7.238779 -0.247498 1.292389 48 1 0 5.236051 0.631788 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083354 3.611165 6.201720 2.934840 0.000000 6 N 2.562674 5.330351 8.716563 3.127292 4.790611 7 N 5.942576 4.738758 6.553858 2.779429 1.350959 8 N 7.164035 4.963356 6.386927 4.786867 2.190430 9 N 9.355744 12.836764 15.786626 9.536540 11.044591 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680116 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915043 4.113992 6.389285 2.810447 5.026271 15 C 1.751724 4.146089 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472571 17 C 6.256465 3.617036 3.612382 2.745758 3.669769 18 C 2.539317 6.251336 9.972927 4.400744 5.641007 19 C 6.530436 2.334832 2.344533 4.867327 4.515376 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965360 3.804926 6.098016 4.204677 1.343158 22 C 1.713465 6.001318 10.145739 5.146337 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627487 11.131508 5.191805 6.585941 25 C 7.083218 5.367834 6.620459 4.021356 2.089085 26 C 4.708440 8.717424 12.435527 6.561051 7.718252 27 C 4.974109 8.051810 11.071917 4.902777 6.652154 28 C 6.082934 9.990779 13.539131 7.479835 8.729929 29 C 6.292519 9.413672 12.293018 6.070907 7.799666 30 C 6.769715 10.309796 13.480321 7.274461 8.771621 31 C 8.195134 11.699463 14.739939 8.498155 10.005573 32 H 2.771163 2.347931 6.063741 3.303351 4.110105 33 H 3.289659 3.892082 7.444151 2.590750 2.073110 34 H 3.410945 2.304029 6.353718 3.353833 2.059437 35 H 4.378508 4.967867 6.950245 2.520291 5.186506 36 H 4.785717 3.932304 5.456695 3.092689 5.175443 37 H 3.819353 4.623048 7.071726 3.841415 5.939488 38 H 5.213694 4.605831 6.402764 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320667 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215851 41 H 8.354730 5.195418 2.597564 4.754968 5.467237 42 H 5.869578 3.426826 6.118118 4.878677 2.132741 43 H 2.448619 6.810529 11.104259 6.191330 6.690765 44 H 8.018341 6.370905 7.118910 4.616656 3.130240 45 H 4.440945 8.692569 12.672468 7.060904 7.972103 46 H 4.900066 7.430951 10.148460 3.970002 5.991793 47 H 6.784565 10.849282 14.532727 8.520220 9.639146 48 H 7.115454 9.891023 12.413434 6.222507 8.099943 6 7 8 9 10 6 N 0.000000 7 N 5.073940 0.000000 8 N 6.943240 2.255401 0.000000 9 N 7.610276 10.646644 12.631210 0.000000 10 C 3.225515 2.977054 4.497125 10.368711 0.000000 11 C 2.494566 4.454915 5.940358 10.045560 1.562417 12 C 3.563388 2.426982 3.608746 10.397225 1.547147 13 C 4.669053 3.428181 4.405824 11.816211 1.535060 14 C 3.024789 5.381840 7.023779 10.095927 2.552082 15 C 1.297555 4.886783 6.489649 8.870036 2.556955 16 C 5.518744 4.310429 4.675749 12.915271 2.578405 17 C 5.498349 3.720735 4.735544 12.214075 2.547520 18 C 1.376898 5.975916 7.738767 6.866181 4.436941 19 C 6.849910 5.235666 5.228215 14.214384 3.868260 20 C 6.833826 4.748454 5.279659 13.569548 3.843523 21 C 6.037199 2.198828 1.322792 12.228857 3.601933 22 C 2.314201 6.469318 7.936555 7.777843 4.815229 23 C 7.395295 5.394492 5.489160 14.490000 4.333708 24 C 2.452437 6.680747 8.575498 5.396151 5.542287 25 C 6.382893 1.324001 1.353016 11.677869 4.126075 26 C 3.742252 7.863644 9.648016 4.833224 6.833447 27 C 2.826975 6.471609 8.546554 4.835885 5.595177 28 C 4.876280 8.714789 10.565499 3.510769 7.929393 29 C 4.212094 7.477454 9.566338 3.513263 6.886439 30 C 5.070274 8.547276 10.533244 2.592311 7.958386 31 C 6.465507 9.675117 11.665334 1.162981 9.275056 32 H 3.328932 4.971146 6.098466 10.937708 2.144467 33 H 2.938045 2.728762 4.164271 9.415321 2.158745 34 H 4.041615 3.302527 3.920523 11.078101 2.193748 35 H 2.791942 5.283263 7.165775 9.308208 2.826725 36 H 4.061827 5.508577 6.980820 11.058182 2.766534 37 H 3.260296 6.386793 7.984140 10.144003 3.501833 38 H 3.774985 1.925952 4.058722 9.687442 1.934130 39 H 5.269810 3.571324 4.975144 11.512407 2.705359 40 H 7.581440 6.068693 5.778690 15.052817 4.731482 41 H 7.577023 5.328200 5.871614 13.982724 4.713250 42 H 6.389089 3.228093 2.150899 12.839148 4.010025 43 H 3.357817 7.328766 8.678644 7.750392 5.835053 44 H 7.087618 2.103157 2.149015 11.834618 4.960986 45 H 4.105938 8.283276 9.911571 5.634558 7.129691 46 H 2.443909 5.723284 7.881187 5.656883 4.807867 47 H 5.843633 9.667223 11.442167 3.490778 8.910942 48 H 4.841600 7.608300 9.757055 3.495431 7.210153 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836069 4.488339 17 C 3.566566 3.643390 1.396974 3.626596 4.917214 18 C 3.674545 4.435587 5.908063 4.278246 2.220476 19 C 4.441058 4.406572 2.451568 4.854422 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169303 21 C 4.905388 2.535113 3.622755 6.123519 5.431499 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188205 6.527988 24 C 4.938430 5.550322 7.042411 5.329566 3.583102 25 C 5.643705 3.476756 4.235518 6.570783 6.145166 26 C 6.169788 6.694214 8.339658 6.602523 4.730932 27 C 5.215050 5.789265 7.050688 5.375183 4.117688 28 C 7.360033 7.817297 9.441141 7.677035 5.977576 29 C 6.577042 7.055024 8.319609 6.646168 5.503326 30 C 7.541239 7.980795 9.438543 7.701973 6.306682 31 C 8.915675 9.301345 10.737029 9.008121 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764700 1.090007 2.830960 4.236135 3.116187 35 H 2.164129 4.177055 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777043 3.746618 39 H 3.751845 3.874704 2.129061 3.629617 4.942295 40 H 5.153076 5.090501 3.427544 5.633999 6.465878 41 H 5.624069 5.718022 3.427586 5.387094 7.027505 42 H 5.095846 2.875904 3.927152 6.401567 5.615642 43 H 4.949361 5.456338 7.194787 5.796490 3.499361 44 H 6.491720 4.459671 5.035297 7.286220 6.982976 45 H 6.358109 6.878746 8.610591 6.908371 4.862724 46 H 4.558424 5.182080 6.200678 4.615566 3.706007 47 H 8.301080 8.724007 10.427182 8.651745 6.875909 48 H 7.039289 7.481966 8.566456 6.976551 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755292 4.310230 6.809748 4.518643 4.996302 22 C 6.656192 7.297200 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912749 7.799711 1.470285 9.264694 9.168528 25 C 4.894760 4.354076 7.237845 5.569228 5.086687 26 C 9.127484 9.159554 2.511587 10.493202 10.524666 27 C 8.107850 7.575966 2.480669 9.411100 8.948717 28 C 10.321212 10.152113 3.780704 11.679790 11.530569 29 C 9.427913 8.743514 3.760706 10.714182 10.106062 30 C 10.462551 9.972273 4.273898 11.786857 11.347207 31 C 11.807371 11.189345 5.703207 13.117340 12.554713 32 H 2.738680 3.843871 4.309070 3.965699 4.809863 33 H 4.138443 4.493408 3.607642 5.471461 5.750348 34 H 2.893012 4.128592 4.767415 4.172083 5.124040 35 H 4.569126 3.844846 4.088381 5.589682 4.998907 36 H 3.378506 2.996094 5.344815 4.159305 3.841983 37 H 4.550116 4.626078 4.298224 5.510572 5.572315 38 H 4.027173 2.917035 4.923152 5.084977 4.237064 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649618 1.083376 3.410835 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681458 4.797791 7.083141 4.371917 5.362618 43 H 7.574299 8.336879 2.219292 8.914746 9.587477 44 H 5.783232 4.907164 7.943560 6.353990 5.546872 45 H 9.253759 9.553599 2.745244 10.621338 10.892348 46 H 7.341392 6.612891 2.665625 8.600287 7.974761 47 H 11.254618 11.183738 4.657330 12.621730 12.560746 48 H 9.765418 8.823585 4.628496 10.997366 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065781 8.848586 0.000000 24 C 7.792432 2.540159 9.803149 0.000000 25 C 2.088318 7.661293 5.630093 7.918524 0.000000 26 C 8.851364 3.032192 11.106275 1.402987 9.050893 27 C 7.930057 3.775239 9.758721 1.402678 7.698210 28 C 9.879633 4.415258 12.209357 2.425239 9.864248 29 C 9.060501 4.958138 10.992455 2.425382 8.634651 30 C 9.979869 5.222073 12.164122 2.803842 9.679786 31 C 11.201477 6.627848 13.434238 4.233171 10.749971 32 H 4.947338 4.214904 4.833761 5.688161 6.037780 33 H 3.205685 3.820983 6.133926 4.623963 3.869279 34 H 2.649135 4.593440 5.115242 6.025257 4.136433 35 H 6.397501 4.862026 5.743181 4.889230 6.516802 36 H 6.149965 5.780855 4.329911 6.392620 6.577045 37 H 7.006405 4.633979 5.940667 5.357959 7.590263 38 H 3.680800 5.665400 5.137792 5.606094 3.147279 39 H 4.697105 7.280225 3.374801 7.422253 4.300540 40 H 5.026401 8.506834 2.162106 9.978842 6.313536 41 H 5.784532 9.435143 2.144341 9.843350 5.558593 42 H 1.081201 6.936448 5.155703 8.182304 3.147903 43 H 7.607420 1.080565 9.819370 2.949652 8.467678 44 H 3.133651 8.481640 6.222732 8.482674 1.081334 45 H 9.022632 2.737010 11.352028 2.164310 9.449674 46 H 7.309939 4.035904 8.850440 2.145746 6.970397 47 H 10.742382 5.077365 13.201398 3.408886 10.787343 48 H 9.372459 5.899546 11.143880 3.409092 8.716667 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137408 8.076997 7.516409 8.392071 33 H 5.716606 4.913629 6.811559 6.150882 7.004288 34 H 7.061204 6.471576 8.276083 7.777653 8.598562 35 H 6.222057 4.681336 7.161940 5.866673 7.015304 36 H 7.683689 6.360637 8.741679 7.599567 8.710871 37 H 6.510961 5.556118 7.609423 6.806630 7.744259 38 H 6.936639 5.244635 7.785586 6.317958 7.521576 39 H 8.811553 7.019145 9.696233 8.094239 9.382619 40 H 11.148398 10.234061 12.384018 11.564572 12.581115 41 H 11.224398 9.493885 12.157800 10.573602 11.867261 42 H 9.172638 8.482677 10.281992 9.669622 10.513920 43 H 2.926501 4.321257 4.262383 5.322707 5.304156 44 H 9.613585 8.111331 10.314256 8.924544 10.002747 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320130 3.263548 0.000000 34 H 9.958563 2.611848 1.780343 0.000000 35 H 8.257373 3.059554 4.242081 4.737529 0.000000 36 H 9.989871 2.501011 4.711164 4.534436 1.776647 37 H 9.054071 2.479001 4.849971 4.878904 1.774639 38 H 8.686683 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299392 4.528267 4.585513 3.528665 40 H 13.938365 4.494636 6.149185 4.652192 6.463433 41 H 13.012011 5.787588 6.604601 6.125178 5.557266 42 H 11.782163 4.908991 3.592253 2.550534 6.832422 43 H 6.639450 5.148674 4.663680 5.376071 5.918426 44 H 10.974743 6.969643 4.762682 5.188529 7.113230 45 H 4.582565 6.843816 5.922723 7.083091 6.687647 46 H 4.600573 5.566148 4.424461 5.963693 3.823709 47 H 2.673619 8.956553 7.701457 9.117122 8.181569 48 H 2.675608 8.044565 6.640941 8.301157 6.083947 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812333 0.000000 39 H 3.136408 4.685590 2.431614 0.000000 40 H 4.968745 6.161688 6.061821 4.950633 0.000000 41 H 4.505104 6.273834 4.788153 2.502344 4.298725 42 H 6.416392 7.182857 4.510511 5.360227 4.660063 43 H 6.816810 5.595015 6.660501 8.341610 9.345367 44 H 7.260884 8.336727 3.672704 4.689565 7.132968 45 H 7.995277 6.722475 7.465086 9.317530 11.187418 46 H 5.528226 4.943682 4.332781 5.999793 9.475936 47 H 9.728077 8.523250 8.816517 10.754363 13.287974 48 H 7.844809 7.220425 6.403074 8.068148 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240049 0.000000 43 H 10.480483 7.601259 0.000000 44 H 5.831091 4.164493 9.289957 0.000000 45 H 11.663239 9.220852 2.266870 10.095211 0.000000 46 H 8.473804 7.927290 4.788890 7.359000 4.295808 47 H 13.209495 11.097330 4.713985 11.244220 2.455381 48 H 10.516991 10.071865 6.344090 8.886199 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709151643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2537 2095. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000273 -0.000001376 -0.000000914 2 9 0.000000168 -0.000001121 -0.000000244 3 9 -0.000000072 0.000000412 -0.000000065 4 8 -0.000000050 0.000000583 0.000000280 5 7 -0.000000093 -0.000000373 0.000001385 6 7 0.000000002 -0.000000078 -0.000000604 7 7 -0.000000141 0.000000078 0.000001613 8 7 -0.000000155 -0.000000703 0.000002339 9 7 -0.000000164 0.000001271 -0.000000035 10 6 -0.000000061 -0.000000023 0.000000032 11 6 0.000000100 -0.000000242 -0.000000739 12 6 0.000000061 -0.000000653 0.000000580 13 6 -0.000000027 0.000000092 0.000000007 14 6 0.000000012 0.000000461 -0.000001228 15 6 0.000000128 -0.000000395 -0.000000737 16 6 0.000000088 -0.000000417 -0.000000228 17 6 -0.000000093 0.000000782 0.000000191 18 6 0.000000175 -0.000000475 -0.000000649 19 6 0.000000028 -0.000000367 -0.000000207 20 6 -0.000000130 0.000000896 0.000000119 21 6 -0.000000067 -0.000000864 0.000001643 22 6 0.000000165 -0.000001136 -0.000000810 23 6 0.000000007 0.000000305 0.000000085 24 6 0.000000046 -0.000000090 -0.000000547 25 6 -0.000000179 0.000000159 0.000002255 26 6 0.000000188 -0.000000406 -0.000000620 27 6 -0.000000016 0.000000635 -0.000000377 28 6 0.000000053 -0.000000033 -0.000000663 29 6 -0.000000001 0.000000959 -0.000000088 30 6 0.000000010 0.000000632 -0.000000293 31 6 -0.000000318 0.000000927 -0.000000054 32 1 0.000000199 -0.000000618 -0.000000930 33 1 0.000000038 -0.000000644 0.000000613 34 1 0.000000113 -0.000001101 0.000000396 35 1 -0.000000019 0.000000889 -0.000001082 36 1 0.000000037 0.000000640 -0.000001255 37 1 0.000000118 0.000000297 -0.000001800 38 1 -0.000000193 0.000000697 0.000000766 39 1 -0.000000191 0.000001216 0.000000259 40 1 0.000000151 -0.000000805 -0.000000285 41 1 -0.000000208 0.000001416 0.000000227 42 1 0.000000086 -0.000001358 0.000001474 43 1 0.000000298 -0.000001584 -0.000000887 44 1 -0.000000302 0.000000491 0.000002640 45 1 0.000000200 -0.000000974 -0.000000801 46 1 -0.000000101 0.000000871 -0.000000220 47 1 0.000000065 -0.000000361 -0.000000573 48 1 -0.000000228 0.000001490 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000035 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= -2.27D-11 DEPred=-3.25D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.71597566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59568 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -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 0.000274 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.699103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730728 2.573139 2 9 0 -3.567920 -1.090240 1.752926 3 9 0 -7.014339 -1.105435 -1.411774 4 8 0 -0.869915 0.259134 -1.274016 5 7 0 -2.106322 2.040718 0.703494 6 7 0 1.543506 -1.027864 0.242234 7 7 0 -1.797474 2.734082 -0.414069 8 7 0 -3.462465 3.760843 0.708606 9 7 0 8.630868 0.988162 -1.660713 10 6 0 -1.555183 -0.221009 -0.146499 11 6 0 -0.890255 -1.574970 0.260692 12 6 0 -1.417058 0.802587 1.005386 13 6 0 -3.035681 -0.462138 -0.472678 14 6 0 -0.804272 -2.529793 -0.933117 15 6 0 0.472519 -1.397047 0.874959 16 6 0 -3.968320 -0.881657 0.476784 17 6 0 -3.517368 -0.273624 -1.770358 18 6 0 2.644716 -0.978630 1.067317 19 6 0 -5.305810 -1.104442 0.193766 20 6 0 -4.851168 -0.484628 -2.106004 21 6 0 -3.101115 2.664931 1.355275 22 6 0 2.396623 -1.327539 2.372471 23 6 0 -5.725529 -0.896833 -1.112157 24 6 0 3.938132 -0.566813 0.502322 25 6 0 -2.640866 3.753589 -0.366371 26 6 0 5.121916 -0.608979 1.254153 27 6 0 3.997760 -0.117112 -0.824976 28 6 0 6.328524 -0.209939 0.703449 29 6 0 5.199928 0.283613 -1.386362 30 6 0 6.375442 0.240822 -0.624078 31 6 0 7.618775 0.652801 -1.196251 32 1 0 -1.537145 -2.017059 1.025089 33 1 0 -0.355848 1.022719 1.147687 34 1 0 -1.831626 0.413286 1.935275 35 1 0 -0.144037 -2.116999 -1.697067 36 1 0 -1.793254 -2.690960 -1.369763 37 1 0 -0.407312 -3.496440 -0.612092 38 1 0 -1.048429 1.217807 -1.335560 39 1 0 -2.809539 0.040330 -2.529201 40 1 0 -5.992639 -1.428052 0.966583 41 1 0 -5.212707 -0.335071 -3.117060 42 1 0 -3.517972 2.295138 2.281816 43 1 0 3.079462 -1.364543 3.209122 44 1 0 -2.653885 4.514886 -1.134186 45 1 0 5.107761 -0.963786 2.279572 46 1 0 3.082847 -0.086521 -1.406089 47 1 0 7.238777 -0.247426 1.292410 48 1 0 5.236089 0.631643 -2.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622007 4.273455 6.295632 0.000000 5 N 5.083336 3.611160 6.201716 2.934841 0.000000 6 N 2.562673 5.330361 8.716563 3.127296 4.790636 7 N 5.942558 4.738754 6.553853 2.779432 1.350959 8 N 7.164019 4.963339 6.386900 4.786865 2.190430 9 N 9.355745 12.836788 15.786629 9.536556 11.044664 10 C 3.867710 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680099 2.961050 6.388487 2.406320 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917426 14 C 3.915052 4.113987 6.389276 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027070 4.300935 16 C 5.226468 1.353649 3.590956 3.737221 3.472566 17 C 6.256461 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251349 9.972930 4.400742 5.641027 19 C 6.530439 2.334832 2.344533 4.867328 4.515371 20 C 7.399079 4.111548 2.355137 4.134702 4.669564 21 C 5.965345 3.804911 6.097996 4.204674 1.343158 22 C 1.713465 6.001327 10.145741 5.146326 5.865761 23 C 7.491587 3.591850 1.339521 4.993941 5.002446 24 C 3.981114 7.627503 11.131510 5.191809 6.585978 25 C 7.083201 5.367824 6.620442 4.021356 2.089085 26 C 4.708441 8.717433 12.435527 6.561044 7.718260 27 C 4.974111 8.051837 11.071922 4.902802 6.652238 28 C 6.082935 9.990792 13.539131 7.479834 8.729953 29 C 6.292521 9.413700 12.293024 6.070932 7.799756 30 C 6.769716 10.309817 13.480324 7.274473 8.771681 31 C 8.195135 11.699486 14.739942 8.498169 10.005641 32 H 2.771164 2.347932 6.063746 3.303352 4.110102 33 H 3.289640 3.892083 7.444151 2.590747 2.073110 34 H 3.410930 2.304031 6.353721 3.353833 2.059436 35 H 4.378517 4.967862 6.950231 2.520293 5.186508 36 H 4.785724 3.932293 5.456683 3.092697 5.175441 37 H 3.819369 4.623045 7.071719 3.841417 5.939488 38 H 5.213679 4.605829 6.402761 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320669 3.866056 40 H 6.931588 2.571325 2.608550 5.840306 5.215846 41 H 8.354728 5.195418 2.597564 4.754970 5.467234 42 H 5.869564 3.426806 6.118095 4.878673 2.132741 43 H 2.448618 6.810539 11.104263 6.191319 6.690764 44 H 8.018324 6.370896 7.118892 4.616658 3.130240 45 H 4.440945 8.692571 12.672467 7.060887 7.972080 46 H 4.900068 7.430984 10.148468 3.970044 5.991908 47 H 6.784564 10.849290 14.532725 8.520213 9.639154 48 H 7.115455 9.891056 12.413441 6.222543 8.100059 6 7 8 9 10 6 N 0.000000 7 N 5.073965 0.000000 8 N 6.943268 2.255401 0.000000 9 N 7.610275 10.646722 12.631316 0.000000 10 C 3.225524 2.977056 4.497119 10.368731 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563410 2.426982 3.608746 10.397276 1.547147 13 C 4.669057 3.428179 4.405808 11.816225 1.535060 14 C 3.024781 5.381844 7.023770 10.095904 2.552081 15 C 1.297555 4.886787 6.489654 8.870035 2.556955 16 C 5.518751 4.310425 4.675729 12.915288 2.578404 17 C 5.498350 3.720733 4.735526 12.214081 2.547520 18 C 1.376899 5.975934 7.738795 6.866181 4.436946 19 C 6.849915 5.235661 5.228191 14.214397 3.868260 20 C 6.833826 4.748451 5.279635 13.569550 3.843523 21 C 6.037226 2.198828 1.322792 12.228948 3.601927 22 C 2.314201 6.469315 7.936562 7.777844 4.815226 23 C 7.395296 5.394487 5.489134 14.490006 4.333707 24 C 2.452437 6.680783 8.575547 5.396151 5.542297 25 C 6.382920 1.324002 1.353016 11.677967 4.126073 26 C 3.742254 7.863649 9.648035 4.833223 6.833448 27 C 2.826973 6.471699 8.546659 4.835884 5.595204 28 C 4.876281 8.714812 10.565539 3.510769 7.929399 29 C 4.212092 7.477552 9.566456 3.513262 6.886467 30 C 5.070274 8.547339 10.533329 2.592311 7.958404 31 C 6.465506 9.675189 11.665431 1.162981 9.275076 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938074 2.728760 4.164275 9.415380 2.158745 34 H 4.041635 3.302527 3.920522 11.078150 2.193749 35 H 2.791935 5.283268 7.165770 9.308185 2.826725 36 H 4.061821 5.508580 6.980806 11.058161 2.766534 37 H 3.260281 6.386797 7.984132 10.143962 3.501833 38 H 3.774997 1.925955 4.058721 9.687480 1.934129 39 H 5.269809 3.571324 4.975131 11.512410 2.705360 40 H 7.581445 6.068688 5.778665 15.052832 4.731482 41 H 7.577020 5.328197 5.871591 13.982721 4.713250 42 H 6.389115 3.228093 2.150899 12.839238 4.010018 43 H 3.357817 7.328762 8.678651 7.750395 5.835049 44 H 7.087644 2.103157 2.149015 11.834723 4.960985 45 H 4.105943 8.283248 9.911551 5.634557 7.129682 46 H 2.443904 5.723411 7.881324 5.656882 4.807908 47 H 5.843634 9.667227 11.442186 3.490778 8.910942 48 H 4.841597 7.608431 9.757208 3.495431 7.210189 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902740 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836062 4.488343 17 C 3.566566 3.643390 1.396974 3.626591 4.917213 18 C 3.674545 4.435603 5.908067 4.278243 2.220476 19 C 4.441058 4.406571 2.451568 4.854414 5.825695 20 C 4.741195 4.809446 2.442182 4.683559 6.169302 21 C 4.905383 2.535113 3.622741 6.123511 5.431503 22 C 3.914640 4.577175 6.193039 4.755845 2.439171 23 C 5.071929 5.092636 2.798781 5.188196 6.527989 24 C 4.938429 5.550351 7.042418 5.329556 3.583102 25 C 5.643704 3.476756 4.235509 6.570781 6.145170 26 C 6.169790 6.694221 8.339658 6.602529 4.730934 27 C 5.215047 5.789329 7.050706 5.375150 4.117686 28 C 7.360034 7.817315 9.441144 7.677033 5.977577 29 C 6.577039 7.055090 8.319629 6.646134 5.503325 30 C 7.541238 7.980839 9.438555 7.701955 6.306681 31 C 8.915674 9.301394 10.737042 9.008100 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141397 2.572127 34 H 2.764701 1.090007 2.830963 4.236135 3.116193 35 H 2.164129 4.177058 3.549549 1.090838 2.741129 36 H 2.172377 4.241194 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777046 3.746617 39 H 3.751846 3.874705 2.129061 3.629615 4.942293 40 H 5.153076 5.090500 3.427544 5.633990 6.465881 41 H 5.624069 5.718022 3.427586 5.387088 7.027503 42 H 5.095839 2.875903 3.927137 6.401556 5.615647 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035288 7.286219 6.982980 45 H 6.358114 6.878727 8.610585 6.908392 4.862728 46 H 4.558419 5.182169 6.200704 4.615515 3.706005 47 H 8.301082 8.724012 10.427181 8.651751 6.875910 48 H 7.039285 7.482051 8.566481 6.976504 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755274 4.310216 6.809775 4.518623 4.996285 22 C 6.656196 7.297196 1.373577 8.007747 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799713 1.470285 9.264702 9.168528 25 C 4.894748 4.354065 7.237868 5.569214 5.086673 26 C 9.127489 9.159551 2.511588 10.493206 10.524663 27 C 8.107870 7.575975 2.480669 9.411114 8.948722 28 C 10.321220 10.152111 3.780704 11.679795 11.530567 29 C 9.427934 8.743524 3.760706 10.714197 10.106067 30 C 10.462566 9.972277 4.273898 11.786868 11.347209 31 C 11.807387 11.189350 5.703207 13.117352 12.554715 32 H 2.738684 3.843875 4.309069 3.965703 4.809868 33 H 4.138443 4.493407 3.607664 5.471462 5.750347 34 H 2.893015 4.128594 4.767433 4.172086 5.124043 35 H 4.569118 3.844836 4.088379 5.589670 4.998894 36 H 3.378494 2.996091 5.344811 4.159292 3.841977 37 H 4.550112 4.626076 4.298215 5.510567 5.572310 38 H 4.027171 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681437 4.797776 7.083169 4.371894 5.362599 43 H 7.574304 8.336876 2.219293 8.914752 9.587476 44 H 5.783221 4.907153 7.943583 6.353975 5.546857 45 H 9.253758 9.553592 2.745246 10.621338 10.892343 46 H 7.341418 6.612907 2.665625 8.600306 7.974770 47 H 11.254622 11.183733 4.657330 12.621733 12.560742 48 H 9.765443 8.823600 4.628496 10.997385 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065762 8.848588 0.000000 24 C 7.792477 2.540160 9.803152 0.000000 25 C 2.088318 7.661294 5.630078 7.918568 0.000000 26 C 8.851382 3.032192 11.106275 1.402987 9.050905 27 C 7.930151 3.775241 9.758729 1.402679 7.698312 28 C 9.879668 4.415258 12.209358 2.425239 9.864280 29 C 9.060605 4.958140 10.992463 2.425382 8.634765 30 C 9.979944 5.222075 12.164127 2.803843 9.679864 31 C 11.201562 6.627850 13.434243 4.233171 10.750061 32 H 4.947328 4.214904 4.833765 5.688159 6.037776 33 H 3.205689 3.820983 6.133926 4.624000 3.869280 34 H 2.649134 4.593442 5.115245 6.025285 4.136432 35 H 6.397496 4.862031 5.743167 4.889222 6.516802 36 H 6.149952 5.780857 4.329900 6.392612 6.577040 37 H 7.006398 4.633983 5.940661 5.357939 7.590261 38 H 3.680799 5.665393 5.137789 5.606110 3.147281 39 H 4.697095 7.280219 3.374801 7.422251 4.300533 40 H 5.026381 8.506841 2.162106 9.978852 6.313521 41 H 5.784516 9.435140 2.144341 9.843347 5.558579 42 H 1.081201 6.936458 5.155681 8.182350 3.147902 43 H 7.607427 1.080565 9.819372 2.949653 8.467679 44 H 3.133650 8.481640 6.222715 8.482719 1.081334 45 H 9.022614 2.737008 11.352026 2.164310 9.449649 46 H 7.310062 4.035907 8.850452 2.145746 6.970535 47 H 10.742399 5.077364 13.201397 3.408886 10.787354 48 H 9.372592 5.899549 11.143891 3.409092 8.716819 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137403 8.076997 7.516405 8.392069 33 H 5.716614 4.913708 6.811580 6.150962 7.004341 34 H 7.061211 6.471635 8.276101 7.777714 8.598605 35 H 6.222065 4.681301 7.161941 5.866638 7.015286 36 H 7.683694 6.360608 8.741678 7.599536 8.710855 37 H 6.510965 5.556063 7.609416 6.806573 7.744226 38 H 6.936637 5.244686 7.785593 6.318011 7.521607 39 H 8.811546 7.019152 9.696228 8.094246 9.382621 40 H 11.148404 10.234077 12.384025 11.564588 12.581128 41 H 11.224392 9.493886 12.157794 10.573602 11.867258 42 H 9.172658 8.482767 10.282029 9.669722 10.513994 43 H 2.926500 4.321262 4.262383 5.322712 5.304159 44 H 9.613597 8.111437 10.314288 8.924665 10.002829 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320186 3.263547 0.000000 34 H 9.958609 2.611845 1.780344 0.000000 35 H 8.257352 3.059554 4.242088 4.737531 0.000000 36 H 9.989852 2.501010 4.711167 4.534434 1.776647 37 H 9.054033 2.479002 4.849976 4.878904 1.774639 38 H 8.686718 4.034336 2.585391 3.458181 3.474124 39 H 10.530983 4.299396 4.528266 4.585516 3.528656 40 H 13.938378 4.494639 6.149186 4.652195 6.463421 41 H 13.012007 5.787594 6.604600 6.125181 5.557253 42 H 11.782247 4.908979 3.592259 2.550533 6.832415 43 H 6.639454 5.148673 4.663678 5.376072 5.918431 44 H 10.974839 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843821 5.922701 7.083076 6.687671 46 H 4.600573 5.566142 4.424569 5.963771 3.823649 47 H 2.673619 8.956554 7.701463 9.117128 8.181578 48 H 2.675608 8.044559 6.641040 8.301234 6.083897 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812335 0.000000 39 H 3.136411 4.685589 2.431612 0.000000 40 H 4.968730 6.161682 6.061818 4.950633 0.000000 41 H 4.505100 6.273830 4.788150 2.502343 4.298725 42 H 6.416374 7.182846 4.510509 5.360216 4.660038 43 H 6.816812 5.595020 6.660492 8.341603 9.345375 44 H 7.260881 8.336727 3.672706 4.689557 7.132953 45 H 7.995298 6.722506 7.465066 9.317520 11.187420 46 H 5.528181 4.943601 4.332862 5.999807 9.475955 47 H 9.728083 8.523256 8.816514 10.754355 13.287979 48 H 7.844766 7.220349 6.403148 8.068160 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240031 0.000000 43 H 10.480480 7.601269 0.000000 44 H 5.831076 4.164493 9.289956 0.000000 45 H 11.663232 9.220838 2.266862 10.095184 0.000000 46 H 8.473808 7.927405 4.788896 7.359142 4.295808 47 H 13.209487 11.097350 4.713983 11.244231 2.455380 48 H 10.516993 10.071992 6.344096 8.886362 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483285 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702522876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3351. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2594 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3351. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000242 -0.000001261 -0.000000923 2 9 0.000000189 -0.000001098 -0.000000307 3 9 -0.000000012 0.000000426 -0.000000012 4 8 -0.000000225 0.000000712 0.000000224 5 7 -0.000000096 -0.000000574 0.000001133 6 7 0.000000115 -0.000000062 -0.000000635 7 7 -0.000000072 0.000000192 0.000001685 8 7 -0.000000057 -0.000000368 0.000002351 9 7 -0.000000126 0.000001307 -0.000000050 10 6 0.000000091 0.000000022 0.000000017 11 6 0.000000061 -0.000000090 -0.000000693 12 6 -0.000000014 -0.000000558 0.000000569 13 6 -0.000000014 0.000000121 0.000000058 14 6 0.000000105 0.000000432 -0.000001260 15 6 0.000000142 -0.000000576 -0.000000763 16 6 0.000000060 -0.000000487 -0.000000077 17 6 -0.000000153 0.000000752 0.000000107 18 6 0.000000031 -0.000000381 -0.000000663 19 6 0.000000098 -0.000000348 -0.000000118 20 6 -0.000000109 0.000000879 0.000000170 21 6 0.000000008 -0.000000902 0.000001804 22 6 0.000000299 -0.000001258 -0.000000834 23 6 -0.000000109 0.000000332 -0.000000183 24 6 0.000000088 -0.000000087 -0.000000511 25 6 -0.000000292 -0.000000110 0.000002151 26 6 0.000000056 -0.000000489 -0.000000640 27 6 -0.000000097 0.000000618 -0.000000222 28 6 0.000000075 -0.000000116 -0.000000418 29 6 -0.000000157 0.000000988 -0.000000224 30 6 -0.000000047 0.000000636 -0.000000296 31 6 -0.000000073 0.000000995 -0.000000156 32 1 0.000000100 -0.000000643 -0.000000904 33 1 0.000000024 -0.000000621 0.000000639 34 1 0.000000119 -0.000001170 0.000000406 35 1 -0.000000033 0.000000893 -0.000001051 36 1 0.000000012 0.000000635 -0.000001266 37 1 0.000000117 0.000000309 -0.000001773 38 1 -0.000000081 0.000000594 0.000000770 39 1 -0.000000182 0.000001206 0.000000297 40 1 0.000000107 -0.000000804 -0.000000299 41 1 -0.000000209 0.000001407 0.000000267 42 1 0.000000013 -0.000001434 0.000001543 43 1 0.000000284 -0.000001566 -0.000000901 44 1 -0.000000275 0.000000460 0.000002640 45 1 0.000000187 -0.000000994 -0.000000855 46 1 -0.000000112 0.000000892 -0.000000200 47 1 0.000000110 -0.000000357 -0.000000620 48 1 -0.000000188 0.000001545 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000723 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 0.000000036 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= -1.55D-11 DEPred=-1.70D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.05628774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00001 0.00001 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.678299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730762 2.573135 2 9 0 -3.567914 -1.090224 1.752937 3 9 0 -7.014354 -1.105421 -1.411742 4 8 0 -0.869919 0.259099 -1.274036 5 7 0 -2.106292 2.040716 0.703464 6 7 0 1.543497 -1.027876 0.242236 7 7 0 -1.797443 2.734063 -0.414110 8 7 0 -3.462400 3.760869 0.708576 9 7 0 8.630842 0.988244 -1.660683 10 6 0 -1.555182 -0.221026 -0.146509 11 6 0 -0.890263 -1.574988 0.260692 12 6 0 -1.417042 0.802580 1.005365 13 6 0 -3.035685 -0.462147 -0.472676 14 6 0 -0.804284 -2.529821 -0.933109 15 6 0 0.472512 -1.397068 0.874958 16 6 0 -3.968321 -0.881650 0.476796 17 6 0 -3.517378 -0.273642 -1.770355 18 6 0 2.644708 -0.978646 1.067318 19 6 0 -5.305814 -1.104426 0.193788 20 6 0 -4.851181 -0.484639 -2.105991 21 6 0 -3.101064 2.664956 1.355252 22 6 0 2.396619 -1.327570 2.372469 23 6 0 -5.725540 -0.896827 -1.112135 24 6 0 3.938121 -0.566813 0.502327 25 6 0 -2.640815 3.753587 -0.366412 26 6 0 5.121913 -0.609026 1.254142 27 6 0 3.997737 -0.117046 -0.824950 28 6 0 6.328517 -0.209966 0.703444 29 6 0 5.199900 0.283700 -1.386329 30 6 0 6.375423 0.240863 -0.624061 31 6 0 7.618752 0.652865 -1.196226 32 1 0 -1.537156 -2.017067 1.025093 33 1 0 -0.355829 1.022701 1.147661 34 1 0 -1.831611 0.413291 1.935259 35 1 0 -0.144046 -2.117037 -1.697060 36 1 0 -1.793267 -2.690985 -1.369755 37 1 0 -0.407332 -3.496468 -0.612075 38 1 0 -1.048421 1.217774 -1.335587 39 1 0 -2.809551 0.040299 -2.529204 40 1 0 -5.992642 -1.428024 0.966611 41 1 0 -5.212726 -0.335089 -3.117046 42 1 0 -3.517917 2.295179 2.281801 43 1 0 3.079458 -1.364574 3.209118 44 1 0 -2.653828 4.514876 -1.134235 45 1 0 5.107767 -0.963889 2.279542 46 1 0 3.082817 -0.086420 -1.406050 47 1 0 7.238777 -0.247489 1.292392 48 1 0 5.236052 0.631782 -2.413261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083351 3.611166 6.201721 2.934840 0.000000 6 N 2.562674 5.330350 8.716563 3.127292 4.790610 7 N 5.942573 4.738759 6.553860 2.779429 1.350959 8 N 7.164032 4.963359 6.386933 4.786868 2.190430 9 N 9.355743 12.836763 15.786626 9.536540 11.044588 10 C 3.867719 2.900774 5.673229 1.404074 2.478236 11 C 2.835579 3.103483 6.365691 2.391585 3.840324 12 C 3.680114 2.961051 6.388487 2.406321 1.448858 13 C 5.016755 2.372994 4.138292 2.419280 2.917430 14 C 3.915044 4.113992 6.389285 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300930 16 C 5.226466 1.353649 3.590956 3.737221 3.472572 17 C 6.256464 3.617036 3.612382 2.745758 3.669769 18 C 2.539317 6.251336 9.972927 4.400744 5.641004 19 C 6.530435 2.334832 2.344533 4.867327 4.515377 20 C 7.399080 4.111548 2.355137 4.134700 4.669569 21 C 5.965357 3.804929 6.098019 4.204678 1.343158 22 C 1.713465 6.001318 10.145738 5.146337 5.865759 23 C 7.491585 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627486 11.131507 5.191805 6.585939 25 C 7.083215 5.367836 6.620462 4.021356 2.089085 26 C 4.708440 8.717423 12.435527 6.561050 7.718247 27 C 4.974109 8.051810 11.071917 4.902778 6.652154 28 C 6.082934 9.990778 13.539130 7.479834 8.729924 29 C 6.292519 9.413673 12.293019 6.070907 7.799666 30 C 6.769715 10.309795 13.480321 7.274460 8.771618 31 C 8.195133 11.699462 14.739939 8.498154 10.005570 32 H 2.771163 2.347930 6.063741 3.303351 4.110105 33 H 3.289656 3.892082 7.444152 2.590751 2.073110 34 H 3.410943 2.304029 6.353717 3.353833 2.059437 35 H 4.378509 4.967867 6.950245 2.520291 5.186506 36 H 4.785717 3.932304 5.456695 3.092689 5.175443 37 H 3.819354 4.623048 7.071726 3.841415 5.939488 38 H 5.213693 4.605832 6.402765 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320667 3.866056 40 H 6.931582 2.571326 2.608550 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754968 5.467237 42 H 5.869575 3.426829 6.118122 4.878678 2.132741 43 H 2.448619 6.810529 11.104258 6.191330 6.690763 44 H 8.018338 6.370907 7.118914 4.616656 3.130240 45 H 4.440944 8.692567 12.672467 7.060902 7.972096 46 H 4.900066 7.430952 10.148460 3.970003 5.991795 47 H 6.784564 10.849280 14.532726 8.520218 9.639140 48 H 7.115454 9.891023 12.413435 6.222508 8.099944 6 7 8 9 10 6 N 0.000000 7 N 5.073939 0.000000 8 N 6.943238 2.255401 0.000000 9 N 7.610275 10.646640 12.631204 0.000000 10 C 3.225514 2.977054 4.497126 10.368710 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563387 2.426982 3.608746 10.397223 1.547147 13 C 4.669052 3.428182 4.405826 11.816210 1.535060 14 C 3.024789 5.381840 7.023780 10.095927 2.552082 15 C 1.297555 4.886782 6.489648 8.870035 2.556955 16 C 5.518744 4.310430 4.675753 12.915271 2.578405 17 C 5.498349 3.720736 4.735547 12.214075 2.547520 18 C 1.376899 5.975913 7.738763 6.866181 4.436940 19 C 6.849910 5.235667 5.228220 14.214384 3.868260 20 C 6.833826 4.748455 5.279663 13.569548 3.843523 21 C 6.037198 2.198828 1.322792 12.228852 3.601934 22 C 2.314201 6.469315 7.936552 7.777843 4.815228 23 C 7.395295 5.394493 5.489165 14.490000 4.333708 24 C 2.452437 6.680743 8.575493 5.396151 5.542286 25 C 6.382891 1.324001 1.353016 11.677864 4.126076 26 C 3.742253 7.863638 9.648008 4.833224 6.833445 27 C 2.826975 6.471609 8.546553 4.835885 5.595177 28 C 4.876280 8.714784 10.565491 3.510769 7.929392 29 C 4.212094 7.477453 9.566335 3.513262 6.886439 30 C 5.070274 8.547272 10.533239 2.592311 7.958385 31 C 6.465507 9.675113 11.665328 1.162981 9.275056 32 H 3.328932 4.971146 6.098467 10.937708 2.144467 33 H 2.938043 2.728761 4.164270 9.415319 2.158745 34 H 4.041614 3.302527 3.920523 11.078099 2.193747 35 H 2.791942 5.283262 7.165776 9.308208 2.826725 36 H 4.061827 5.508577 6.980823 11.058183 2.766534 37 H 3.260296 6.386793 7.984141 10.144003 3.501833 38 H 3.774984 1.925951 4.058723 9.687440 1.934130 39 H 5.269810 3.571324 4.975146 11.512407 2.705359 40 H 7.581439 6.068695 5.778695 15.052817 4.731482 41 H 7.577023 5.328200 5.871618 13.982724 4.713250 42 H 6.389087 3.228093 2.150899 12.839143 4.010026 43 H 3.357817 7.328764 8.678640 7.750392 5.835052 44 H 7.087616 2.103157 2.149015 11.834612 4.960987 45 H 4.105939 8.283268 9.911561 5.634558 7.129689 46 H 2.443909 5.723286 7.881189 5.656883 4.807868 47 H 5.843633 9.667216 11.442157 3.490778 8.910940 48 H 4.841600 7.608301 9.757055 3.495431 7.210153 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836069 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435585 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854422 5.825692 20 C 4.741195 4.809446 2.442182 4.683567 6.169303 21 C 4.905388 2.535113 3.622757 6.123520 5.431498 22 C 3.914640 4.577174 6.193038 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188205 6.527988 24 C 4.938430 5.550320 7.042410 5.329566 3.583102 25 C 5.643705 3.476756 4.235519 6.570784 6.145165 26 C 6.169788 6.694211 8.339657 6.602525 4.730932 27 C 5.215050 5.789265 7.050688 5.375182 4.117687 28 C 7.360033 7.817294 9.441140 7.677036 5.977576 29 C 6.577042 7.055024 8.319610 6.646167 5.503326 30 C 7.541239 7.980793 9.438543 7.701974 6.306682 31 C 8.915675 9.301343 10.737029 9.008121 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796483 1.093103 3.465817 4.141391 2.572119 34 H 2.764699 1.090007 2.830959 4.236135 3.116187 35 H 2.164129 4.177054 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777043 3.746618 39 H 3.751846 3.874704 2.129061 3.629619 4.942296 40 H 5.153076 5.090501 3.427544 5.633999 6.465878 41 H 5.624070 5.718022 3.427586 5.387095 7.027505 42 H 5.095846 2.875903 3.927154 6.401568 5.615641 43 H 4.949361 5.456336 7.194787 5.796490 3.499361 44 H 6.491720 4.459671 5.035298 7.286221 6.982975 45 H 6.358109 6.878741 8.610589 6.908373 4.862724 46 H 4.558423 5.182082 6.200679 4.615564 3.706007 47 H 8.301081 8.724003 10.427181 8.651747 6.875909 48 H 7.039289 7.481967 8.566456 6.976550 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755295 4.310232 6.809745 4.518647 4.996305 22 C 6.656191 7.297199 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912749 7.799711 1.470285 9.264694 9.168528 25 C 4.894762 4.354078 7.237842 5.569231 5.086689 26 C 9.127483 9.159554 2.511587 10.493201 10.524665 27 C 8.107850 7.575966 2.480669 9.411100 8.948717 28 C 10.321211 10.152112 3.780704 11.679789 11.530569 29 C 9.427914 8.743515 3.760706 10.714182 10.106062 30 C 10.462550 9.972273 4.273898 11.786856 11.347207 31 C 11.807370 11.189344 5.703207 13.117340 12.554713 32 H 2.738679 3.843871 4.309070 3.965699 4.809863 33 H 4.138443 4.493408 3.607639 5.471462 5.750349 34 H 2.893012 4.128591 4.767414 4.172083 5.124039 35 H 4.569126 3.844847 4.088382 5.589682 4.998907 36 H 3.378506 2.996095 5.344815 4.159305 3.841985 37 H 4.550116 4.626080 4.298225 5.510572 5.572316 38 H 4.027174 2.917036 4.923150 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410834 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681461 4.797793 7.083138 4.371921 5.362620 43 H 7.574298 8.336879 2.219292 8.914746 9.587477 44 H 5.783235 4.907165 7.943557 6.353993 5.546874 45 H 9.253758 9.553598 2.745244 10.621337 10.892347 46 H 7.341392 6.612892 2.665625 8.600287 7.974761 47 H 11.254617 11.183737 4.657330 12.621728 12.560745 48 H 9.765418 8.823585 4.628496 10.997366 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065785 8.848586 0.000000 24 C 7.792428 2.540159 9.803149 0.000000 25 C 2.088318 7.661290 5.630096 7.918520 0.000000 26 C 8.851358 3.032192 11.106275 1.402987 9.050886 27 C 7.930056 3.775239 9.758721 1.402679 7.698209 28 C 9.879627 4.415258 12.209357 2.425239 9.864241 29 C 9.060499 4.958138 10.992455 2.425382 8.634649 30 C 9.979865 5.222073 12.164122 2.803842 9.679781 31 C 11.201473 6.627848 13.434237 4.233171 10.749967 32 H 4.947338 4.214904 4.833760 5.688161 6.037781 33 H 3.205684 3.820981 6.133927 4.623961 3.869279 34 H 2.649135 4.593439 5.115242 6.025255 4.136433 35 H 6.397502 4.862027 5.743181 4.889231 6.516802 36 H 6.149967 5.780855 4.329912 6.392621 6.577046 37 H 7.006406 4.633979 5.940667 5.357959 7.590263 38 H 3.680801 5.665399 5.137793 5.606092 3.147280 39 H 4.697106 7.280224 3.374801 7.422253 4.300541 40 H 5.026405 8.506834 2.162106 9.978842 6.313539 41 H 5.784534 9.435143 2.144341 9.843350 5.558595 42 H 1.081201 6.936445 5.155706 8.182300 3.147903 43 H 7.607417 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481636 6.222735 8.482670 1.081334 45 H 9.022624 2.737010 11.352027 2.164310 9.449665 46 H 7.309941 4.035904 8.850440 2.145746 6.970399 47 H 10.742374 5.077365 13.201397 3.408886 10.787334 48 H 9.372459 5.899547 11.143880 3.409092 8.716668 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137408 8.076997 7.516409 8.392071 33 H 5.716602 4.913629 6.811555 6.150882 7.004286 34 H 7.061201 6.471576 8.276080 7.777653 8.598561 35 H 6.222059 4.681335 7.161942 5.866673 7.015304 36 H 7.683691 6.360636 8.741681 7.599566 8.710872 37 H 6.510963 5.556117 7.609425 6.806629 7.744259 38 H 6.936636 5.244635 7.785582 6.317957 7.521574 39 H 8.811552 7.019145 9.696233 8.094239 9.382619 40 H 11.148397 10.234061 12.384017 11.564572 12.581115 41 H 11.224397 9.493886 12.157799 10.573602 11.867261 42 H 9.172631 8.482676 10.281986 9.669621 10.513916 43 H 2.926501 4.321258 4.262383 5.322707 5.304156 44 H 9.613577 8.111330 10.314248 8.924542 10.002741 45 H 1.085160 3.403994 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320128 3.263548 0.000000 34 H 9.958561 2.611847 1.780343 0.000000 35 H 8.257373 3.059554 4.242080 4.737529 0.000000 36 H 9.989872 2.501011 4.711164 4.534436 1.776647 37 H 9.054072 2.479001 4.849970 4.878903 1.774639 38 H 8.686681 4.034336 2.585393 3.458180 3.474122 39 H 10.530981 4.299392 4.528267 4.585512 3.528666 40 H 13.938364 4.494635 6.149186 4.652192 6.463433 41 H 13.012010 5.787589 6.604602 6.125177 5.557267 42 H 11.782159 4.908992 3.592252 2.550534 6.832423 43 H 6.639450 5.148674 4.663678 5.376070 5.918426 44 H 10.974738 6.969643 4.762681 5.188529 7.113230 45 H 4.582564 6.843817 5.922717 7.083087 6.687649 46 H 4.600573 5.566148 4.424463 5.963695 3.823707 47 H 2.673619 8.956553 7.701452 9.117118 8.181571 48 H 2.675608 8.044565 6.640943 8.301158 6.083946 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136410 4.685591 2.431614 0.000000 40 H 4.968745 6.161688 6.061822 4.950633 0.000000 41 H 4.505105 6.273836 4.788154 2.502344 4.298725 42 H 6.416394 7.182858 4.510511 5.360228 4.660067 43 H 6.816810 5.595015 6.660500 8.341609 9.345366 44 H 7.260886 8.336728 3.672704 4.689565 7.132972 45 H 7.995280 6.722479 7.465082 9.317529 11.187416 46 H 5.528224 4.943679 4.332783 5.999794 9.475936 47 H 9.728078 8.523253 8.816513 10.754362 13.287973 48 H 7.844808 7.220423 6.403075 8.068148 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240051 0.000000 43 H 10.480483 7.601255 0.000000 44 H 5.831093 4.164493 9.289953 0.000000 45 H 11.663238 9.220844 2.266870 10.095202 0.000000 46 H 8.473805 7.927292 4.788890 7.359001 4.295808 47 H 13.209494 11.097322 4.713984 11.244210 2.455381 48 H 10.516991 10.071866 6.344091 8.886199 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709619538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1316 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000287 -0.000001544 -0.000000938 2 9 0.000000173 -0.000001129 -0.000000198 3 9 -0.000000080 0.000000413 -0.000000069 4 8 -0.000000010 0.000000555 0.000000269 5 7 -0.000000060 -0.000000294 0.000001429 6 7 0.000000044 -0.000000134 -0.000000586 7 7 -0.000000286 0.000000032 0.000001523 8 7 -0.000000336 -0.000000794 0.000002318 9 7 -0.000000211 0.000001241 -0.000000017 10 6 -0.000000089 -0.000000029 0.000000080 11 6 0.000000114 -0.000000296 -0.000000796 12 6 0.000000079 -0.000000655 0.000000588 13 6 0.000000003 0.000000096 -0.000000055 14 6 -0.000000001 0.000000488 -0.000001238 15 6 0.000000102 -0.000000209 -0.000000671 16 6 0.000000062 -0.000000407 -0.000000263 17 6 -0.000000073 0.000000793 0.000000212 18 6 0.000000184 -0.000000551 -0.000000719 19 6 0.000000001 -0.000000372 -0.000000219 20 6 -0.000000146 0.000000894 0.000000115 21 6 -0.000000032 -0.000000858 0.000001626 22 6 0.000000161 -0.000000985 -0.000000782 23 6 0.000000026 0.000000301 0.000000133 24 6 0.000000046 -0.000000110 -0.000000552 25 6 0.000000080 0.000000206 0.000002324 26 6 0.000000141 -0.000000391 -0.000000627 27 6 -0.000000043 0.000000599 -0.000000342 28 6 0.000000029 -0.000000067 -0.000000572 29 6 -0.000000095 0.000000963 -0.000000116 30 6 -0.000000061 0.000000616 -0.000000260 31 6 -0.000000118 0.000001003 -0.000000143 32 1 0.000000218 -0.000000631 -0.000000924 33 1 0.000000025 -0.000000652 0.000000602 34 1 0.000000112 -0.000001081 0.000000387 35 1 -0.000000028 0.000000882 -0.000001071 36 1 0.000000039 0.000000644 -0.000001252 37 1 0.000000117 0.000000286 -0.000001799 38 1 -0.000000216 0.000000723 0.000000788 39 1 -0.000000190 0.000001207 0.000000248 40 1 0.000000160 -0.000000803 -0.000000281 41 1 -0.000000208 0.000001416 0.000000209 42 1 0.000000092 -0.000001332 0.000001484 43 1 0.000000287 -0.000001582 -0.000000891 44 1 -0.000000328 0.000000507 0.000002638 45 1 0.000000221 -0.000000982 -0.000000811 46 1 -0.000000081 0.000000882 -0.000000222 47 1 0.000000104 -0.000000366 -0.000000567 48 1 -0.000000218 0.000001509 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002638 RMS 0.000000723 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 0.000000039 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 3.14D-11 DEPred=-1.68D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.00859826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 0.00000 0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71126 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11002 0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 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0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000041 0.000004 NO Predicted change in Energy=-1.620748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730728 2.573139 2 9 0 -3.567920 -1.090239 1.752927 3 9 0 -7.014339 -1.105436 -1.411773 4 8 0 -0.869915 0.259134 -1.274016 5 7 0 -2.106323 2.040719 0.703493 6 7 0 1.543506 -1.027865 0.242235 7 7 0 -1.797475 2.734082 -0.414071 8 7 0 -3.462468 3.760843 0.708603 9 7 0 8.630869 0.988162 -1.660713 10 6 0 -1.555183 -0.221008 -0.146499 11 6 0 -0.890255 -1.574970 0.260693 12 6 0 -1.417059 0.802588 1.005385 13 6 0 -3.035681 -0.462138 -0.472677 14 6 0 -0.804272 -2.529792 -0.933116 15 6 0 0.472519 -1.397046 0.874960 16 6 0 -3.968320 -0.881657 0.476785 17 6 0 -3.517368 -0.273625 -1.770358 18 6 0 2.644716 -0.978630 1.067318 19 6 0 -5.305809 -1.104442 0.193767 20 6 0 -4.851167 -0.484630 -2.106004 21 6 0 -3.101117 2.664932 1.355273 22 6 0 2.396624 -1.327538 2.372472 23 6 0 -5.725529 -0.896834 -1.112157 24 6 0 3.938132 -0.566814 0.502322 25 6 0 -2.640867 3.753589 -0.366373 26 6 0 5.121918 -0.608986 1.254151 27 6 0 3.997760 -0.117106 -0.824974 28 6 0 6.328525 -0.209946 0.703447 29 6 0 5.199927 0.283620 -1.386359 30 6 0 6.375443 0.240823 -0.624078 31 6 0 7.618775 0.652802 -1.196250 32 1 0 -1.537145 -2.017058 1.025090 33 1 0 -0.355849 1.022720 1.147687 34 1 0 -1.831626 0.413287 1.935275 35 1 0 -0.144037 -2.116999 -1.697066 36 1 0 -1.793254 -2.690960 -1.369761 37 1 0 -0.407312 -3.496440 -0.612090 38 1 0 -1.048429 1.217807 -1.335560 39 1 0 -2.809539 0.040328 -2.529201 40 1 0 -5.992639 -1.428051 0.966584 41 1 0 -5.212707 -0.335074 -3.117060 42 1 0 -3.517974 2.295138 2.281814 43 1 0 3.079462 -1.364541 3.209123 44 1 0 -2.653886 4.514885 -1.134189 45 1 0 5.107764 -0.963800 2.279568 46 1 0 3.082845 -0.086509 -1.406084 47 1 0 7.238779 -0.247438 1.292406 48 1 0 5.236087 0.631656 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622008 4.273454 6.295631 0.000000 5 N 5.083339 3.611159 6.201715 2.934841 0.000000 6 N 2.562673 5.330361 8.716563 3.127296 4.790638 7 N 5.942561 4.738754 6.553853 2.779432 1.350959 8 N 7.164022 4.963338 6.386897 4.786864 2.190430 9 N 9.355745 12.836788 15.786629 9.536557 11.044665 10 C 3.867712 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680102 2.961050 6.388487 2.406320 1.448859 13 C 5.016753 2.372994 4.138291 2.419280 2.917426 14 C 3.915052 4.113987 6.389276 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027070 4.300936 16 C 5.226469 1.353649 3.590956 3.737220 3.472566 17 C 6.256461 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251349 9.972930 4.400743 5.641029 19 C 6.530440 2.334832 2.344533 4.867328 4.515371 20 C 7.399080 4.111548 2.355137 4.134702 4.669564 21 C 5.965348 3.804910 6.097994 4.204674 1.343158 22 C 1.713465 6.001327 10.145742 5.146327 5.865763 23 C 7.491588 3.591850 1.339521 4.993941 5.002445 24 C 3.981114 7.627503 11.131510 5.191810 6.585980 25 C 7.083203 5.367823 6.620442 4.021356 2.089085 26 C 4.708441 8.717434 12.435528 6.561046 7.718265 27 C 4.974110 8.051836 11.071922 4.902800 6.652235 28 C 6.082935 9.990793 13.539132 7.479835 8.729957 29 C 6.292521 9.413699 12.293023 6.070931 7.799754 30 C 6.769716 10.309817 13.480324 7.274473 8.771682 31 C 8.195135 11.699486 14.739942 8.498170 10.005642 32 H 2.771164 2.347932 6.063746 3.303352 4.110103 33 H 3.289644 3.892083 7.444151 2.590747 2.073110 34 H 3.410933 2.304030 6.353721 3.353833 2.059436 35 H 4.378517 4.967862 6.950230 2.520293 5.186507 36 H 4.785723 3.932293 5.456683 3.092697 5.175440 37 H 3.819368 4.623046 7.071719 3.841416 5.939488 38 H 5.213680 4.605829 6.402761 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320669 3.866056 40 H 6.931588 2.571325 2.608550 5.840306 5.215845 41 H 8.354729 5.195418 2.597564 4.754970 5.467233 42 H 5.869567 3.426805 6.118093 4.878673 2.132741 43 H 2.448618 6.810539 11.104263 6.191319 6.690765 44 H 8.018327 6.370895 7.118891 4.616657 3.130240 45 H 4.440945 8.692573 12.672468 7.060890 7.972088 46 H 4.900067 7.430982 10.148467 3.970041 5.991901 47 H 6.784564 10.849292 14.532726 8.520215 9.639160 48 H 7.115455 9.891054 12.413440 6.222541 8.100054 6 7 8 9 10 6 N 0.000000 7 N 5.073966 0.000000 8 N 6.943270 2.255401 0.000000 9 N 7.610275 10.646723 12.631318 0.000000 10 C 3.225524 2.977056 4.497118 10.368732 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563411 2.426982 3.608746 10.397277 1.547147 13 C 4.669058 3.428179 4.405807 11.816225 1.535060 14 C 3.024780 5.381843 7.023769 10.095904 2.552081 15 C 1.297555 4.886787 6.489654 8.870035 2.556955 16 C 5.518751 4.310425 4.675728 12.915289 2.578404 17 C 5.498350 3.720733 4.735525 12.214082 2.547520 18 C 1.376899 5.975936 7.738797 6.866181 4.436947 19 C 6.849915 5.235661 5.228189 14.214397 3.868260 20 C 6.833826 4.748450 5.279634 13.569551 3.843523 21 C 6.037228 2.198828 1.322792 12.228950 3.601927 22 C 2.314201 6.469316 7.936563 7.777844 4.815226 23 C 7.395297 5.394487 5.489132 14.490006 4.333707 24 C 2.452437 6.680785 8.575549 5.396151 5.542298 25 C 6.382921 1.324001 1.353016 11.677968 4.126073 26 C 3.742254 7.863655 9.648041 4.833224 6.833449 27 C 2.826973 6.471696 8.546656 4.835884 5.595203 28 C 4.876281 8.714816 10.565545 3.510769 7.929400 29 C 4.212092 7.477549 9.566453 3.513262 6.886466 30 C 5.070274 8.547340 10.533331 2.592311 7.958404 31 C 6.465506 9.675190 11.665433 1.162981 9.275076 32 H 3.328930 4.971146 6.098457 10.937705 2.144468 33 H 2.938076 2.728760 4.164275 9.415381 2.158745 34 H 4.041636 3.302527 3.920522 11.078150 2.193749 35 H 2.791935 5.283267 7.165769 9.308186 2.826724 36 H 4.061820 5.508579 6.980805 11.058161 2.766534 37 H 3.260280 6.386796 7.984132 10.143962 3.501833 38 H 3.774997 1.925955 4.058721 9.687480 1.934129 39 H 5.269809 3.571324 4.975130 11.512410 2.705360 40 H 7.581445 6.068687 5.778663 15.052832 4.731481 41 H 7.577020 5.328196 5.871589 13.982721 4.713250 42 H 6.389117 3.228093 2.150899 12.839240 4.010018 43 H 3.357817 7.328763 8.678652 7.750395 5.835049 44 H 7.087646 2.103157 2.149015 11.834725 4.960985 45 H 4.105942 8.283257 9.911561 5.634557 7.129684 46 H 2.443905 5.723404 7.881316 5.656882 4.807906 47 H 5.843634 9.667234 11.442195 3.490778 8.910944 48 H 4.841597 7.608425 9.757202 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076749 0.000000 15 C 1.505368 2.902741 3.872679 2.486453 0.000000 16 C 3.162572 3.102424 1.395453 3.836062 4.488343 17 C 3.566566 3.643390 1.396974 3.626590 4.917213 18 C 3.674545 4.435605 5.908067 4.278242 2.220476 19 C 4.441058 4.406571 2.451568 4.854414 5.825695 20 C 4.741194 4.809446 2.442182 4.683559 6.169302 21 C 4.905383 2.535113 3.622741 6.123510 5.431504 22 C 3.914640 4.577176 6.193039 4.755845 2.439171 23 C 5.071929 5.092635 2.798781 5.188196 6.527989 24 C 4.938429 5.550352 7.042418 5.329556 3.583102 25 C 5.643704 3.476756 4.235508 6.570781 6.145170 26 C 6.169790 6.694225 8.339660 6.602527 4.730934 27 C 5.215048 5.789327 7.050705 5.375152 4.117686 28 C 7.360034 7.817318 9.441145 7.677032 5.977577 29 C 6.577040 7.055088 8.319628 6.646136 5.503325 30 C 7.541238 7.980840 9.438555 7.701955 6.306682 31 C 8.915674 9.301394 10.737043 9.008100 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796488 1.093103 3.465816 4.141397 2.572128 34 H 2.764701 1.090007 2.830963 4.236135 3.116193 35 H 2.164129 4.177058 3.549548 1.090838 2.741129 36 H 2.172377 4.241194 2.704817 1.093032 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942292 40 H 5.153076 5.090500 3.427544 5.633990 6.465881 41 H 5.624069 5.718022 3.427586 5.387087 7.027503 42 H 5.095839 2.875903 3.927136 6.401555 5.615647 43 H 4.949361 5.456336 7.194787 5.796494 3.499361 44 H 6.491720 4.459672 5.035288 7.286219 6.982981 45 H 6.358114 6.878734 8.610587 6.908389 4.862728 46 H 4.558419 5.182163 6.200702 4.615519 3.706005 47 H 8.301082 8.724017 10.427183 8.651749 6.875910 48 H 7.039285 7.482047 8.566480 6.976507 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755273 4.310215 6.809777 4.518622 4.996284 22 C 6.656196 7.297197 1.373577 8.007747 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799713 1.470285 9.264702 9.168528 25 C 4.894747 4.354065 7.237870 5.569213 5.086673 26 C 9.127490 9.159552 2.511588 10.493207 10.524663 27 C 8.107869 7.575975 2.480669 9.411114 8.948722 28 C 10.321220 10.152112 3.780704 11.679796 11.530568 29 C 9.427933 8.743524 3.760706 10.714197 10.106067 30 C 10.462566 9.972278 4.273898 11.786868 11.347209 31 C 11.807387 11.189350 5.703207 13.117353 12.554715 32 H 2.738683 3.843875 4.309069 3.965703 4.809868 33 H 4.138443 4.493407 3.607666 5.471461 5.750347 34 H 2.893015 4.128594 4.767434 4.172086 5.124043 35 H 4.569117 3.844835 4.088379 5.589670 4.998893 36 H 3.378494 2.996090 5.344811 4.159292 3.841976 37 H 4.550112 4.626075 4.298215 5.510566 5.572309 38 H 4.027171 2.917033 4.923158 5.084975 4.237062 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681436 4.797775 7.083171 4.371892 5.362598 43 H 7.574304 8.336876 2.219293 8.914752 9.587476 44 H 5.783220 4.907152 7.943584 6.353975 5.546856 45 H 9.253760 9.553593 2.745246 10.621340 10.892344 46 H 7.341416 6.612906 2.665625 8.600305 7.974769 47 H 11.254623 11.183734 4.657330 12.621734 12.560743 48 H 9.765442 8.823599 4.628496 10.997384 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870201 0.000000 23 C 5.065760 8.848588 0.000000 24 C 7.792479 2.540160 9.803153 0.000000 25 C 2.088318 7.661295 5.630077 7.918570 0.000000 26 C 8.851388 3.032192 11.106276 1.402987 9.050911 27 C 7.930148 3.775241 9.758729 1.402679 7.698308 28 C 9.879673 4.415258 12.209359 2.425239 9.864285 29 C 9.060602 4.958140 10.992463 2.425382 8.634761 30 C 9.979945 5.222075 12.164127 2.803843 9.679865 31 C 11.201563 6.627850 13.434243 4.233172 10.750062 32 H 4.947329 4.214904 4.833765 5.688159 6.037776 33 H 3.205689 3.820984 6.133926 4.624002 3.869280 34 H 2.649134 4.593443 5.115245 6.025286 4.136432 35 H 6.397496 4.862031 5.743167 4.889222 6.516801 36 H 6.149951 5.780857 4.329900 6.392612 6.577040 37 H 7.006397 4.633983 5.940661 5.357939 7.590261 38 H 3.680799 5.665393 5.137789 5.606111 3.147280 39 H 4.697095 7.280219 3.374801 7.422252 4.300533 40 H 5.026379 8.506841 2.162106 9.978852 6.313521 41 H 5.784515 9.435140 2.144341 9.843348 5.558579 42 H 1.081201 6.936459 5.155679 8.182352 3.147902 43 H 7.607428 1.080565 9.819372 2.949653 8.467679 44 H 3.133651 8.481641 6.222715 8.482721 1.081334 45 H 9.022623 2.737009 11.352027 2.164310 9.449658 46 H 7.310055 4.035907 8.850451 2.145746 6.970526 47 H 10.742406 5.077364 13.201398 3.408886 10.787362 48 H 9.372586 5.899549 11.143890 3.409092 8.716812 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076997 7.516405 8.392069 33 H 5.716619 4.913705 6.811584 6.150959 7.004341 34 H 7.061215 6.471633 8.276104 7.777712 8.598605 35 H 6.222063 4.681303 7.161939 5.866640 7.015286 36 H 7.683693 6.360610 8.741677 7.599538 8.710855 37 H 6.510962 5.556066 7.609414 6.806576 7.744225 38 H 6.936639 5.244684 7.785595 6.318009 7.521607 39 H 8.811547 7.019151 9.696229 8.094246 9.382621 40 H 11.148405 10.234076 12.384026 11.564587 12.581128 41 H 11.224393 9.493886 12.157795 10.573602 11.867259 42 H 9.172664 8.482765 10.282034 9.669720 10.513996 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613603 8.111433 10.314294 8.924661 10.002830 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320187 3.263548 0.000000 34 H 9.958610 2.611845 1.780343 0.000000 35 H 8.257352 3.059554 4.242089 4.737531 0.000000 36 H 9.989852 2.501009 4.711168 4.534434 1.776647 37 H 9.054033 2.479002 4.849977 4.878904 1.774639 38 H 8.686718 4.034336 2.585390 3.458181 3.474124 39 H 10.530984 4.299396 4.528266 4.585516 3.528655 40 H 13.938378 4.494639 6.149185 4.652195 6.463421 41 H 13.012008 5.787593 6.604600 6.125181 5.557252 42 H 11.782248 4.908979 3.592259 2.550533 6.832414 43 H 6.639454 5.148674 4.663679 5.376072 5.918431 44 H 10.974840 6.969640 4.762683 5.188528 7.113231 45 H 4.582564 6.843820 5.922709 7.083081 6.687667 46 H 4.600573 5.566142 4.424563 5.963767 3.823654 47 H 2.673619 8.956554 7.701469 9.117132 8.181575 48 H 2.675608 8.044559 6.641036 8.301230 6.083900 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136410 4.685588 2.431613 0.000000 40 H 4.968730 6.161682 6.061818 4.950633 0.000000 41 H 4.505099 6.273829 4.788151 2.502343 4.298725 42 H 6.416373 7.182846 4.510509 5.360216 4.660036 43 H 6.816812 5.595020 6.660492 8.341603 9.345375 44 H 7.260881 8.336727 3.672706 4.689557 7.132952 45 H 7.995294 6.722500 7.465070 9.317522 11.187421 46 H 5.528185 4.943607 4.332856 5.999806 9.475954 47 H 9.728081 8.523252 8.816517 10.754356 13.287980 48 H 7.844769 7.220353 6.403144 8.068159 11.905895 41 42 43 44 45 41 H 0.000000 42 H 6.240030 0.000000 43 H 10.480480 7.601271 0.000000 44 H 5.831075 4.164493 9.289957 0.000000 45 H 11.663233 9.220847 2.266864 10.095194 0.000000 46 H 8.473807 7.927399 4.788895 7.359134 4.295808 47 H 13.209488 11.097358 4.713983 11.244239 2.455380 48 H 10.516992 10.071986 6.344095 8.886354 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702045432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1625 723. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000190 -0.000000993 -0.000000916 2 9 0.000000154 -0.000001089 -0.000000395 3 9 -0.000000035 0.000000419 -0.000000020 4 8 -0.000000182 0.000000709 0.000000214 5 7 -0.000000038 -0.000000791 0.000001214 6 7 0.000000077 0.000000108 -0.000000631 7 7 0.000000019 0.000000299 0.000001836 8 7 0.000000189 -0.000000218 0.000002321 9 7 -0.000000116 0.000001326 -0.000000054 10 6 0.000000074 0.000000015 0.000000035 11 6 0.000000053 -0.000000070 -0.000000647 12 6 -0.000000017 -0.000000584 0.000000577 13 6 -0.000000056 0.000000103 0.000000079 14 6 0.000000109 0.000000400 -0.000001271 15 6 0.000000153 -0.000000861 -0.000000778 16 6 0.000000069 -0.000000489 0.000000011 17 6 -0.000000144 0.000000750 0.000000117 18 6 0.000000014 -0.000000332 -0.000000588 19 6 0.000000173 -0.000000347 -0.000000064 20 6 -0.000000126 0.000000885 0.000000145 21 6 -0.000000026 -0.000000916 0.000001667 22 6 0.000000325 -0.000001454 -0.000000885 23 6 -0.000000110 0.000000342 -0.000000211 24 6 0.000000078 -0.000000058 -0.000000498 25 6 -0.000000672 -0.000000081 0.000002063 26 6 0.000000120 -0.000000488 -0.000000643 27 6 -0.000000057 0.000000655 -0.000000281 28 6 0.000000080 -0.000000107 -0.000000453 29 6 -0.000000105 0.000000976 -0.000000206 30 6 -0.000000053 0.000000640 -0.000000304 31 6 -0.000000162 0.000000948 -0.000000116 32 1 0.000000118 -0.000000607 -0.000000912 33 1 0.000000045 -0.000000628 0.000000643 34 1 0.000000126 -0.000001175 0.000000396 35 1 -0.000000019 0.000000898 -0.000001074 36 1 0.000000015 0.000000632 -0.000001269 37 1 0.000000114 0.000000311 -0.000001773 38 1 -0.000000099 0.000000575 0.000000758 39 1 -0.000000171 0.000001218 0.000000285 40 1 0.000000095 -0.000000807 -0.000000301 41 1 -0.000000212 0.000001407 0.000000263 42 1 0.000000016 -0.000001449 0.000001553 43 1 0.000000290 -0.000001584 -0.000000909 44 1 -0.000000252 0.000000433 0.000002667 45 1 0.000000182 -0.000000995 -0.000000838 46 1 -0.000000122 0.000000890 -0.000000208 47 1 0.000000087 -0.000000354 -0.000000623 48 1 -0.000000194 0.000001540 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000052 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -9.09D-13 DEPred=-1.62D-11 R= 5.61D-02 Trust test= 5.61D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.50114441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 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 0.000250 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.252403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730765 2.573134 2 9 0 -3.567914 -1.090223 1.752938 3 9 0 -7.014356 -1.105418 -1.411737 4 8 0 -0.869919 0.259095 -1.274039 5 7 0 -2.106287 2.040715 0.703462 6 7 0 1.543495 -1.027876 0.242235 7 7 0 -1.797439 2.734061 -0.414113 8 7 0 -3.462390 3.760872 0.708576 9 7 0 8.630839 0.988253 -1.660679 10 6 0 -1.555182 -0.221029 -0.146511 11 6 0 -0.890264 -1.574991 0.260691 12 6 0 -1.417039 0.802577 1.005362 13 6 0 -3.035685 -0.462148 -0.472676 14 6 0 -0.804286 -2.529825 -0.933109 15 6 0 0.472511 -1.397071 0.874957 16 6 0 -3.968321 -0.881649 0.476797 17 6 0 -3.517380 -0.273644 -1.770355 18 6 0 2.644706 -0.978647 1.067318 19 6 0 -5.305815 -1.104424 0.193790 20 6 0 -4.851183 -0.484639 -2.105989 21 6 0 -3.101056 2.664958 1.355251 22 6 0 2.396618 -1.327575 2.372467 23 6 0 -5.725542 -0.896825 -1.112132 24 6 0 3.938119 -0.566812 0.502327 25 6 0 -2.640809 3.753586 -0.366415 26 6 0 5.121912 -0.609025 1.254142 27 6 0 3.997735 -0.117043 -0.824949 28 6 0 6.328515 -0.209963 0.703445 29 6 0 5.199898 0.283705 -1.386327 30 6 0 6.375421 0.240868 -0.624058 31 6 0 7.618749 0.652872 -1.196223 32 1 0 -1.537157 -2.017069 1.025092 33 1 0 -0.355826 1.022697 1.147657 34 1 0 -1.831608 0.413290 1.935256 35 1 0 -0.144046 -2.117042 -1.697061 36 1 0 -1.793268 -2.690988 -1.369756 37 1 0 -0.407334 -3.496472 -0.612074 38 1 0 -1.048420 1.217769 -1.335591 39 1 0 -2.809553 0.040296 -2.529205 40 1 0 -5.992642 -1.428019 0.966615 41 1 0 -5.212729 -0.335089 -3.117044 42 1 0 -3.517908 2.295183 2.281802 43 1 0 3.079458 -1.364581 3.209117 44 1 0 -2.653822 4.514875 -1.134238 45 1 0 5.107765 -0.963890 2.279542 46 1 0 3.082815 -0.086417 -1.406049 47 1 0 7.238774 -0.247486 1.292394 48 1 0 5.236050 0.631788 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743742 4.679035 0.000000 4 O 4.622021 4.273455 6.295630 0.000000 5 N 5.083349 3.611166 6.201722 2.934840 0.000000 6 N 2.562674 5.330348 8.716563 3.127291 4.790604 7 N 5.942573 4.738759 6.553860 2.779429 1.350959 8 N 7.164029 4.963361 6.386938 4.786869 2.190430 9 N 9.355743 12.836760 15.786626 9.536538 11.044578 10 C 3.867719 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103484 6.365692 2.391585 3.840324 12 C 3.680112 2.961051 6.388488 2.406321 1.448858 13 C 5.016754 2.372994 4.138292 2.419280 2.917431 14 C 3.915044 4.113994 6.389288 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027076 4.300928 16 C 5.226465 1.353648 3.590956 3.737221 3.472572 17 C 6.256463 3.617036 3.612382 2.745758 3.669770 18 C 2.539317 6.251334 9.972927 4.400744 5.640999 19 C 6.530434 2.334832 2.344533 4.867327 4.515378 20 C 7.399079 4.111548 2.355137 4.134700 4.669570 21 C 5.965354 3.804930 6.098023 4.204678 1.343158 22 C 1.713465 6.001316 10.145738 5.146338 5.865757 23 C 7.491584 3.591850 1.339521 4.993940 5.002452 24 C 3.981113 7.627484 11.131507 5.191804 6.585932 25 C 7.083213 5.367836 6.620463 4.021356 2.089085 26 C 4.708440 8.717420 12.435526 6.561049 7.718240 27 C 4.974109 8.051808 11.071917 4.902776 6.652145 28 C 6.082934 9.990775 13.539130 7.479834 8.729916 29 C 6.292519 9.413670 12.293019 6.070906 7.799656 30 C 6.769715 10.309792 13.480321 7.274459 8.771609 31 C 8.195133 11.699459 14.739939 8.498153 10.005560 32 H 2.771162 2.347930 6.063741 3.303351 4.110105 33 H 3.289655 3.892082 7.444152 2.590751 2.073110 34 H 3.410940 2.304029 6.353717 3.353833 2.059437 35 H 4.378508 4.967869 6.950249 2.520291 5.186506 36 H 4.785717 3.932307 5.456699 3.092688 5.175444 37 H 3.819354 4.623049 7.071728 3.841415 5.939488 38 H 5.213693 4.605831 6.402764 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320666 3.866057 40 H 6.931581 2.571326 2.608549 5.840306 5.215853 41 H 8.354729 5.195418 2.597564 4.754968 5.467238 42 H 5.869571 3.426831 6.118126 4.878678 2.132741 43 H 2.448619 6.810527 11.104258 6.191332 6.690762 44 H 8.018337 6.370908 7.118915 4.616656 3.130240 45 H 4.440944 8.692565 12.672466 7.060902 7.972091 46 H 4.900065 7.430950 10.148461 3.970001 5.991787 47 H 6.784564 10.849277 14.532725 8.520218 9.639133 48 H 7.115454 9.891021 12.413435 6.222506 8.099934 6 7 8 9 10 6 N 0.000000 7 N 5.073934 0.000000 8 N 6.943232 2.255401 0.000000 9 N 7.610275 10.646630 12.631190 0.000000 10 C 3.225512 2.977055 4.497127 10.368707 0.000000 11 C 2.494566 4.454914 5.940360 10.045560 1.562417 12 C 3.563381 2.426982 3.608746 10.397216 1.547147 13 C 4.669051 3.428183 4.405829 11.816209 1.535061 14 C 3.024791 5.381840 7.023782 10.095930 2.552082 15 C 1.297555 4.886781 6.489647 8.870035 2.556954 16 C 5.518743 4.310431 4.675756 12.915269 2.578405 17 C 5.498349 3.720737 4.735551 12.214075 2.547520 18 C 1.376898 5.975909 7.738757 6.866181 4.436939 19 C 6.849909 5.235668 5.228224 14.214382 3.868260 20 C 6.833826 4.748456 5.279667 13.569548 3.843523 21 C 6.037192 2.198828 1.322792 12.228840 3.601935 22 C 2.314201 6.469315 7.936549 7.777842 4.815228 23 C 7.395295 5.394494 5.489169 14.489999 4.333708 24 C 2.452437 6.680737 8.575484 5.396151 5.542284 25 C 6.382886 1.324002 1.353016 11.677852 4.126076 26 C 3.742253 7.863632 9.647999 4.833224 6.833444 27 C 2.826975 6.471601 8.546542 4.835884 5.595174 28 C 4.876280 8.714777 10.565480 3.510769 7.929390 29 C 4.212094 7.477444 9.566323 3.513262 6.886437 30 C 5.070274 8.547264 10.533226 2.592311 7.958383 31 C 6.465507 9.675104 11.665315 1.162981 9.275053 32 H 3.328932 4.971146 6.098468 10.937708 2.144467 33 H 2.938036 2.728762 4.164270 9.415310 2.158745 34 H 4.041609 3.302527 3.920524 11.078092 2.193747 35 H 2.791943 5.283263 7.165778 9.308210 2.826726 36 H 4.061828 5.508578 6.980826 11.058185 2.766534 37 H 3.260299 6.386793 7.984143 10.144008 3.501833 38 H 3.774981 1.925952 4.058724 9.687436 1.934130 39 H 5.269810 3.571325 4.975150 11.512407 2.705359 40 H 7.581439 6.068695 5.778699 15.052815 4.731483 41 H 7.577023 5.328201 5.871623 13.982725 4.713250 42 H 6.389081 3.228093 2.150899 12.839130 4.010027 43 H 3.357817 7.328764 8.678638 7.750392 5.835053 44 H 7.087611 2.103157 2.149015 11.834600 4.960987 45 H 4.105939 8.283264 9.911553 5.634558 7.129688 46 H 2.443909 5.723278 7.881179 5.656883 4.807866 47 H 5.843633 9.667209 11.442146 3.490778 8.910938 48 H 4.841600 7.608291 9.757042 3.495431 7.210151 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076757 0.000000 15 C 1.505368 2.902733 3.872678 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836071 4.488339 17 C 3.566566 3.643390 1.396974 3.626598 4.917214 18 C 3.674545 4.435580 5.908062 4.278248 2.220476 19 C 4.441059 4.406572 2.451568 4.854425 5.825692 20 C 4.741195 4.809447 2.442182 4.683569 6.169303 21 C 4.905388 2.535113 3.622759 6.123522 5.431496 22 C 3.914640 4.577173 6.193038 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188208 6.527988 24 C 4.938430 5.550314 7.042409 5.329568 3.583102 25 C 5.643705 3.476757 4.235520 6.570785 6.145164 26 C 6.169788 6.694206 8.339656 6.602526 4.730932 27 C 5.215051 5.789258 7.050687 5.375185 4.117688 28 C 7.360034 7.817288 9.441139 7.677038 5.977576 29 C 6.577042 7.055017 8.319608 6.646170 5.503326 30 C 7.541240 7.980787 9.438541 7.701976 6.306682 31 C 8.915675 9.301336 10.737027 9.008124 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796482 1.093103 3.465817 4.141390 2.572117 34 H 2.764699 1.090007 2.830959 4.236134 3.116185 35 H 2.164129 4.177054 3.549560 1.090838 2.741127 36 H 2.172378 4.241195 2.704826 1.093033 3.441905 37 H 2.164955 4.702918 4.016813 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777043 3.746618 39 H 3.751845 3.874704 2.129061 3.629619 4.942296 40 H 5.153077 5.090502 3.427544 5.634002 6.465877 41 H 5.624070 5.718022 3.427586 5.387096 7.027506 42 H 5.095847 2.875903 3.927156 6.401570 5.615639 43 H 4.949361 5.456336 7.194787 5.796490 3.499361 44 H 6.491720 4.459671 5.035299 7.286221 6.982974 45 H 6.358109 6.878736 8.610589 6.908374 4.862724 46 H 4.558424 5.182075 6.200678 4.615567 3.706007 47 H 8.301081 8.723997 10.427179 8.651748 6.875909 48 H 7.039290 7.481960 8.566455 6.976553 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640049 6.820610 0.000000 19 C 1.385139 2.783265 7.999353 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755297 4.310235 6.809739 4.518649 4.996308 22 C 6.656190 7.297200 1.373577 8.007740 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912747 7.799711 1.470285 9.264693 9.168528 25 C 4.894762 4.354079 7.237837 5.569232 5.086691 26 C 9.127482 9.159554 2.511587 10.493200 10.524665 27 C 8.107849 7.575966 2.480669 9.411099 8.948717 28 C 10.321210 10.152112 3.780704 11.679787 11.530569 29 C 9.427912 8.743515 3.760706 10.714181 10.106063 30 C 10.462549 9.972272 4.273898 11.786855 11.347207 31 C 11.807368 11.189344 5.703207 13.117339 12.554713 32 H 2.738679 3.843870 4.309070 3.965698 4.809863 33 H 4.138443 4.493408 3.607634 5.471462 5.750349 34 H 2.893011 4.128591 4.767409 4.172082 5.124039 35 H 4.569129 3.844850 4.088382 5.589685 4.998911 36 H 3.378509 2.996096 5.344816 4.159309 3.841987 37 H 4.550118 4.626081 4.298227 5.510574 5.572317 38 H 4.027174 2.917035 4.923149 5.084977 4.237064 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649617 1.083376 3.410834 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681464 4.797796 7.083131 4.371925 5.362624 43 H 7.574298 8.336879 2.219292 8.914745 9.587477 44 H 5.783235 4.907167 7.943552 6.353994 5.546876 45 H 9.253756 9.553598 2.745244 10.621335 10.892347 46 H 7.341391 6.612892 2.665625 8.600287 7.974762 47 H 11.254615 11.183737 4.657330 12.621727 12.560746 48 H 9.765417 8.823585 4.628496 10.997365 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870187 0.000000 23 C 5.065788 8.848585 0.000000 24 C 7.792420 2.540159 9.803149 0.000000 25 C 2.088318 7.661289 5.630097 7.918513 0.000000 26 C 8.851349 3.032192 11.106274 1.402987 9.050879 27 C 7.930046 3.775239 9.758721 1.402679 7.698200 28 C 9.879617 4.415258 12.209356 2.425239 9.864233 29 C 9.060489 4.958138 10.992455 2.425382 8.634639 30 C 9.979854 5.222073 12.164121 2.803842 9.679771 31 C 11.201461 6.627848 13.434237 4.233171 10.749956 32 H 4.947339 4.214904 4.833760 5.688161 6.037781 33 H 3.205684 3.820979 6.133927 4.623954 3.869279 34 H 2.649135 4.593436 5.115242 6.025250 4.136433 35 H 6.397503 4.862026 5.743184 4.889232 6.516803 36 H 6.149970 5.780854 4.329915 6.392622 6.577047 37 H 7.006407 4.633978 5.940669 5.357963 7.590264 38 H 3.680801 5.665401 5.137792 5.606090 3.147280 39 H 4.697109 7.280225 3.374801 7.422253 4.300542 40 H 5.026408 8.506833 2.162105 9.978841 6.313540 41 H 5.784538 9.435143 2.144341 9.843351 5.558597 42 H 1.081201 6.936441 5.155711 8.182291 3.147903 43 H 7.607414 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481636 6.222736 8.482663 1.081334 45 H 9.022616 2.737010 11.352026 2.164310 9.449660 46 H 7.309932 4.035904 8.850440 2.145746 6.970390 47 H 10.742363 5.077365 13.201397 3.408886 10.787326 48 H 9.372448 5.899547 11.143880 3.409092 8.716656 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137408 8.076997 7.516410 8.392072 33 H 5.716595 4.913621 6.811548 6.150874 7.004278 34 H 7.061195 6.471570 8.276074 7.777646 8.598554 35 H 6.222059 4.681337 7.161943 5.866675 7.015306 36 H 7.683692 6.360638 8.741682 7.599568 8.710873 37 H 6.510966 5.556122 7.609428 6.806634 7.744264 38 H 6.936634 5.244632 7.785580 6.317953 7.521571 39 H 8.811553 7.019146 9.696233 8.094240 9.382619 40 H 11.148396 10.234060 12.384015 11.564571 12.581113 41 H 11.224398 9.493887 12.157800 10.573603 11.867262 42 H 9.172622 8.482666 10.281975 9.669610 10.513904 43 H 2.926501 4.321258 4.262382 5.322708 5.304156 44 H 9.613571 8.111321 10.314240 8.924531 10.002731 45 H 1.085160 3.403995 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320119 3.263547 0.000000 34 H 9.958554 2.611847 1.780343 0.000000 35 H 8.257375 3.059554 4.242079 4.737528 0.000000 36 H 9.989873 2.501011 4.711163 4.534437 1.776647 37 H 9.054076 2.479001 4.849969 4.878902 1.774639 38 H 8.686677 4.034336 2.585393 3.458180 3.474122 39 H 10.530981 4.299391 4.528267 4.585512 3.528668 40 H 13.938362 4.494635 6.149186 4.652192 6.463436 41 H 13.012011 5.787588 6.604602 6.125177 5.557271 42 H 11.782146 4.908993 3.592251 2.550534 6.832425 43 H 6.639450 5.148674 4.663677 5.376068 5.918425 44 H 10.974726 6.969644 4.762682 5.188529 7.113232 45 H 4.582564 6.843817 5.922712 7.083082 6.687649 46 H 4.600573 5.566148 4.424454 5.963688 3.823710 47 H 2.673619 8.956554 7.701446 9.117112 8.181572 48 H 2.675608 8.044565 6.640934 8.301151 6.083949 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812333 0.000000 39 H 3.136410 4.685592 2.431614 0.000000 40 H 4.968749 6.161690 6.061822 4.950633 0.000000 41 H 4.505107 6.273837 4.788153 2.502344 4.298725 42 H 6.416398 7.182859 4.510512 5.360230 4.660071 43 H 6.816809 5.595014 6.660501 8.341610 9.345365 44 H 7.260886 8.336728 3.672705 4.689567 7.132972 45 H 7.995280 6.722481 7.465082 9.317530 11.187415 46 H 5.528226 4.943684 4.332779 5.999794 9.475936 47 H 9.728080 8.523256 8.816511 10.754362 13.287971 48 H 7.844810 7.220428 6.403070 8.068149 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240055 0.000000 43 H 10.480483 7.601252 0.000000 44 H 5.831095 4.164493 9.289953 0.000000 45 H 11.663239 9.220835 2.266869 10.095196 0.000000 46 H 8.473806 7.927282 4.788890 7.358992 4.295808 47 H 13.209495 11.097311 4.713984 11.244202 2.455381 48 H 10.516993 10.071854 6.344091 8.886187 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5711242286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3588 3036. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3462 3157. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000411 -0.000001926 -0.000000987 2 9 0.000000203 -0.000001134 -0.000000140 3 9 -0.000000069 0.000000419 -0.000000076 4 8 -0.000000021 0.000000529 0.000000292 5 7 -0.000000085 -0.000000075 0.000001414 6 7 0.000000036 -0.000000380 -0.000000624 7 7 -0.000000392 -0.000000150 0.000001236 8 7 -0.000000567 -0.000001087 0.000002218 9 7 -0.000000234 0.000001226 -0.000000003 10 6 -0.000000101 -0.000000027 0.000000028 11 6 0.000000136 -0.000000326 -0.000000826 12 6 0.000000081 -0.000000643 0.000000560 13 6 0.000000037 0.000000102 -0.000000012 14 6 -0.000000030 0.000000532 -0.000001180 15 6 0.000000039 0.000000174 -0.000000638 16 6 0.000000084 -0.000000403 -0.000000341 17 6 -0.000000087 0.000000798 0.000000181 18 6 0.000000291 -0.000000641 -0.000000711 19 6 -0.000000079 -0.000000371 -0.000000300 20 6 -0.000000131 0.000000894 0.000000114 21 6 -0.000000052 -0.000000724 0.000001764 22 6 0.000000060 -0.000000703 -0.000000722 23 6 0.000000038 0.000000281 0.000000224 24 6 0.000000032 -0.000000152 -0.000000585 25 6 0.000000457 0.000000324 0.000002597 26 6 0.000000122 -0.000000378 -0.000000624 27 6 -0.000000055 0.000000576 -0.000000315 28 6 0.000000036 -0.000000063 -0.000000609 29 6 -0.000000111 0.000000982 -0.000000113 30 6 -0.000000062 0.000000591 -0.000000217 31 6 -0.000000061 0.000001035 -0.000000176 32 1 0.000000211 -0.000000664 -0.000000934 33 1 0.000000013 -0.000000634 0.000000589 34 1 0.000000092 -0.000001063 0.000000418 35 1 -0.000000027 0.000000885 -0.000001067 36 1 0.000000034 0.000000649 -0.000001248 37 1 0.000000122 0.000000287 -0.000001808 38 1 -0.000000215 0.000000773 0.000000790 39 1 -0.000000200 0.000001201 0.000000248 40 1 0.000000179 -0.000000798 -0.000000276 41 1 -0.000000201 0.000001418 0.000000213 42 1 0.000000092 -0.000001329 0.000001496 43 1 0.000000281 -0.000001552 -0.000000881 44 1 -0.000000341 0.000000501 0.000002621 45 1 0.000000226 -0.000000977 -0.000000810 46 1 -0.000000083 0.000000882 -0.000000225 47 1 0.000000109 -0.000000369 -0.000000562 48 1 -0.000000217 0.000001507 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000736 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 0.000000077 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= -3.18D-11 DEPred=-2.25D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.61581691D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414385D-03 Quartic linear search produced a step of -0.20086. Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 -0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 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1.87227 -0.00000 -0.00000 0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90505 -0.00000 -0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 0.00000 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-0.00156 D100 3.13815 -0.00000 -0.00000 -0.00000 -0.00000 3.13815 D101 -3.13602 -0.00000 -0.00000 0.00000 0.00000 -3.13602 D102 0.01370 -0.00000 -0.00000 0.00000 0.00000 0.01371 D103 0.00483 -0.00000 -0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 -0.00000 0.00000 0.00000 -3.12863 D105 3.13689 0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 -0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 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=-5.882699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730765 2.573137 2 9 0 -3.567911 -1.090226 1.752938 3 9 0 -7.014355 -1.105427 -1.411736 4 8 0 -0.869919 0.259095 -1.274039 5 7 0 -2.106293 2.040718 0.703456 6 7 0 1.543497 -1.027876 0.242238 7 7 0 -1.797445 2.734060 -0.414121 8 7 0 -3.462396 3.760874 0.708566 9 7 0 8.630841 0.988247 -1.660680 10 6 0 -1.555182 -0.221027 -0.146510 11 6 0 -0.890262 -1.574988 0.260695 12 6 0 -1.417043 0.802582 1.005360 13 6 0 -3.035684 -0.462149 -0.472676 14 6 0 -0.804284 -2.529823 -0.933104 15 6 0 0.472512 -1.397067 0.874961 16 6 0 -3.968319 -0.881653 0.476797 17 6 0 -3.517380 -0.273646 -1.770355 18 6 0 2.644708 -0.978645 1.067320 19 6 0 -5.305813 -1.104430 0.193791 20 6 0 -4.851183 -0.484643 -2.105988 21 6 0 -3.101061 2.664963 1.355245 22 6 0 2.396618 -1.327564 2.372472 23 6 0 -5.725540 -0.896832 -1.112131 24 6 0 3.938121 -0.566812 0.502328 25 6 0 -2.640813 3.753588 -0.366423 26 6 0 5.121918 -0.609052 1.254134 27 6 0 3.997731 -0.117019 -0.824939 28 6 0 6.328521 -0.209991 0.703437 29 6 0 5.199895 0.283728 -1.386318 30 6 0 6.375422 0.240866 -0.624058 31 6 0 7.618751 0.652867 -1.196224 32 1 0 -1.537156 -2.017066 1.025096 33 1 0 -0.355830 1.022703 1.147658 34 1 0 -1.831614 0.413296 1.935255 35 1 0 -0.144044 -2.117042 -1.697056 36 1 0 -1.793267 -2.690986 -1.369752 37 1 0 -0.407334 -3.496471 -0.612068 38 1 0 -1.048421 1.217770 -1.335592 39 1 0 -2.809553 0.040295 -2.529205 40 1 0 -5.992639 -1.428027 0.966616 41 1 0 -5.212729 -0.335094 -3.117044 42 1 0 -3.517913 2.295190 2.281796 43 1 0 3.079457 -1.364563 3.209123 44 1 0 -2.653826 4.514874 -1.134248 45 1 0 5.107776 -0.963940 2.279526 46 1 0 3.082808 -0.086374 -1.406033 47 1 0 7.238785 -0.247535 1.292378 48 1 0 5.236043 0.631831 -2.413244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622024 4.273455 6.295631 0.000000 5 N 5.083359 3.611170 6.201720 2.934840 0.000000 6 N 2.562674 5.330347 8.716563 3.127294 4.790611 7 N 5.942581 4.738761 6.553857 2.779427 1.350959 8 N 7.164039 4.963367 6.386937 4.786869 2.190429 9 N 9.355743 12.836759 15.786627 9.536540 11.044586 10 C 3.867722 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103480 6.365691 2.391586 3.840325 12 C 3.680121 2.961052 6.388486 2.406321 1.448859 13 C 5.016757 2.372994 4.138292 2.419280 2.917430 14 C 3.915042 4.113988 6.389285 2.810447 5.026271 15 C 1.751724 4.146084 7.833723 3.027077 4.300932 16 C 5.226466 1.353649 3.590956 3.737221 3.472573 17 C 6.256466 3.617036 3.612382 2.745759 3.669766 18 C 2.539317 6.251332 9.972927 4.400745 5.641006 19 C 6.530434 2.334832 2.344533 4.867328 4.515378 20 C 7.399082 4.111548 2.355137 4.134701 4.669566 21 C 5.965364 3.804938 6.098024 4.204679 1.343158 22 C 1.713465 6.001313 10.145737 5.146338 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627483 11.131507 5.191806 6.585939 25 C 7.083222 5.367842 6.620466 4.021357 2.089085 26 C 4.708441 8.717423 12.435528 6.561055 7.718261 27 C 4.974109 8.051803 11.071916 4.902772 6.652137 28 C 6.082935 9.990778 13.539132 7.479839 8.729936 29 C 6.292519 9.413665 12.293018 6.070902 7.799650 30 C 6.769715 10.309791 13.480321 7.274460 8.771616 31 C 8.195133 11.699459 14.739939 8.498154 10.005568 32 H 2.771163 2.347925 6.063739 3.303351 4.110106 33 H 3.289663 3.892081 7.444151 2.590752 2.073111 34 H 3.410952 2.304028 6.353713 3.353834 2.059436 35 H 4.378506 4.967865 6.950248 2.520291 5.186506 36 H 4.785716 3.932301 5.456695 3.092687 5.175442 37 H 3.819351 4.623042 7.071724 3.841415 5.939489 38 H 5.213698 4.605832 6.402765 0.977092 2.440092 39 H 6.464831 4.493321 4.499085 2.320668 3.866053 40 H 6.931580 2.571326 2.608550 5.840306 5.215854 41 H 8.354732 5.195418 2.597564 4.754969 5.467234 42 H 5.869582 3.426840 6.118127 4.878679 2.132741 43 H 2.448619 6.810524 11.104257 6.191330 6.690762 44 H 8.018345 6.370913 7.118918 4.616657 3.130239 45 H 4.440945 8.692571 12.672469 7.060911 7.972123 46 H 4.900065 7.430941 10.148458 3.969990 5.991763 47 H 6.784565 10.849282 14.532728 8.520225 9.639160 48 H 7.115453 9.891014 12.413433 6.222498 8.099918 6 7 8 9 10 6 N 0.000000 7 N 5.073940 0.000000 8 N 6.943239 2.255401 0.000000 9 N 7.610275 10.646639 12.631199 0.000000 10 C 3.225515 2.977053 4.497127 10.368709 0.000000 11 C 2.494566 4.454914 5.940361 10.045559 1.562417 12 C 3.563388 2.426982 3.608746 10.397222 1.547147 13 C 4.669052 3.428180 4.405830 11.816210 1.535060 14 C 3.024789 5.381838 7.023782 10.095929 2.552081 15 C 1.297555 4.886784 6.489650 8.870035 2.556955 16 C 5.518743 4.310431 4.675760 12.915269 2.578404 17 C 5.498351 3.720731 4.735549 12.214076 2.547520 18 C 1.376899 5.975916 7.738764 6.866181 4.436941 19 C 6.849909 5.235667 5.228227 14.214383 3.868260 20 C 6.833828 4.748450 5.279665 13.569549 3.843523 21 C 6.037198 2.198828 1.322792 12.228847 3.601936 22 C 2.314201 6.469317 7.936551 7.777842 4.815228 23 C 7.395295 5.394490 5.489170 14.490000 4.333708 24 C 2.452437 6.680745 8.575492 5.396151 5.542286 25 C 6.382892 1.324001 1.353016 11.677859 4.126077 26 C 3.742251 7.863655 9.648023 4.833223 6.833450 27 C 2.826976 6.471591 8.546531 4.835885 5.595170 28 C 4.876279 8.714798 10.565503 3.510769 7.929396 29 C 4.212095 7.477437 9.566314 3.513262 6.886433 30 C 5.070274 8.547272 10.533234 2.592311 7.958385 31 C 6.465507 9.675112 11.665323 1.162981 9.275055 32 H 3.328932 4.971146 6.098469 10.937708 2.144467 33 H 2.938045 2.728764 4.164269 9.415318 2.158745 34 H 4.041616 3.302527 3.920522 11.078099 2.193747 35 H 2.791941 5.283262 7.165779 9.308209 2.826726 36 H 4.061827 5.508573 6.980824 11.058183 2.766533 37 H 3.260298 6.386792 7.984143 10.144007 3.501833 38 H 3.774985 1.925949 4.058723 9.687439 1.934130 39 H 5.269814 3.571318 4.975145 11.512409 2.705360 40 H 7.581437 6.068695 5.778703 15.052814 4.731482 41 H 7.577025 5.328195 5.871619 13.982727 4.713250 42 H 6.389087 3.228093 2.150899 12.839137 4.010029 43 H 3.357817 7.328764 8.678637 7.750391 5.835052 44 H 7.087617 2.103157 2.149015 11.834608 4.960988 45 H 4.105936 8.283297 9.911591 5.634558 7.129697 46 H 2.443911 5.723251 7.881151 5.656883 4.807856 47 H 5.843632 9.667239 11.442179 3.490778 8.910946 48 H 4.841601 7.608273 9.757021 3.495431 7.210144 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530639 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872678 2.486452 0.000000 16 C 3.162570 3.102424 1.395453 3.836066 4.488337 17 C 3.566567 3.643388 1.396974 3.626598 4.917215 18 C 3.674545 4.435586 5.908063 4.278247 2.220476 19 C 4.441057 4.406571 2.451568 4.854420 5.825690 20 C 4.741195 4.809445 2.442182 4.683568 6.169303 21 C 4.905391 2.535113 3.622761 6.123523 5.431499 22 C 3.914640 4.577175 6.193038 4.755843 2.439171 23 C 5.071928 5.092635 2.798781 5.188205 6.527988 24 C 4.938430 5.550321 7.042410 5.329567 3.583102 25 C 5.643707 3.476756 4.235522 6.570785 6.145166 26 C 6.169787 6.694222 8.339660 6.602518 4.730932 27 C 5.215051 5.789252 7.050684 5.375191 4.117688 28 C 7.360032 7.817303 9.441143 7.677031 5.977576 29 C 6.577043 7.055012 8.319606 6.646175 5.503326 30 C 7.541239 7.980792 9.438542 7.701975 6.306681 31 C 8.915675 9.301342 10.737028 9.008123 7.717562 32 H 1.094629 2.822274 2.628054 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764701 1.090007 2.830957 4.236135 3.116190 35 H 2.164129 4.177055 3.549558 1.090838 2.741127 36 H 2.172377 4.241193 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718985 38 H 3.220659 2.405893 2.741527 3.777043 3.746619 39 H 3.751848 3.874703 2.129061 3.629622 4.942298 40 H 5.153074 5.090501 3.427544 5.633996 6.465875 41 H 5.624071 5.718020 3.427586 5.387097 7.027507 42 H 5.095849 2.875903 3.927159 6.401572 5.615643 43 H 4.949361 5.456335 7.194786 5.796492 3.499361 44 H 6.491721 4.459671 5.035301 7.286222 6.982977 45 H 6.358107 6.878761 8.610595 6.908360 4.862723 46 H 4.558426 5.182058 6.200670 4.615582 3.706008 47 H 8.301079 8.724018 10.427185 8.651738 6.875908 48 H 7.039291 7.481949 8.566450 6.976562 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640049 6.820612 0.000000 19 C 1.385139 2.783265 7.999353 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755302 4.310234 6.809745 4.518654 4.996307 22 C 6.656189 7.297200 1.373577 8.007739 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912747 7.799713 1.470285 9.264693 9.168529 25 C 4.894767 4.354079 7.237842 5.569237 5.086691 26 C 9.127485 9.159558 2.511587 10.493202 10.524669 27 C 8.107845 7.575964 2.480669 9.411096 8.948716 28 C 10.321212 10.152116 3.780704 11.679790 11.530572 29 C 9.427909 8.743513 3.760705 10.714178 10.106062 30 C 10.462549 9.972274 4.273897 11.786855 11.347209 31 C 11.807368 11.189346 5.703207 13.117339 12.554714 32 H 2.738676 3.843871 4.309070 3.965696 4.809863 33 H 4.138442 4.493408 3.607641 5.471461 5.750348 34 H 2.893009 4.128588 4.767417 4.172079 5.124035 35 H 4.569126 3.844851 4.088381 5.589682 4.998911 36 H 3.378503 2.996095 5.344815 4.159304 3.841985 37 H 4.550112 4.626080 4.298227 5.510568 5.572315 38 H 4.027175 2.917035 4.923152 5.084979 4.237065 39 H 3.350937 1.084173 6.612276 3.867352 2.150099 40 H 2.153211 3.866590 8.649615 1.083376 3.410835 41 H 3.842261 2.166000 8.925378 3.400319 1.084118 42 H 3.681469 4.797796 7.083137 4.371929 5.362624 43 H 7.574296 8.336879 2.219292 8.914743 9.587477 44 H 5.783240 4.907166 7.943558 6.353999 5.546875 45 H 9.253762 9.553604 2.745244 10.621339 10.892351 46 H 7.341384 6.612887 2.665625 8.600281 7.974758 47 H 11.254620 11.183742 4.657329 12.621731 12.560750 48 H 9.765411 8.823582 4.628496 10.997361 10.153474 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065789 8.848584 0.000000 24 C 7.792426 2.540159 9.803149 0.000000 25 C 2.088318 7.661289 5.630100 7.918519 0.000000 26 C 8.851372 3.032193 11.106277 1.402987 9.050902 27 C 7.930036 3.775238 9.758719 1.402678 7.698188 28 C 9.879637 4.415259 12.209359 2.425239 9.864254 29 C 9.060480 4.958137 10.992453 2.425382 8.634628 30 C 9.979861 5.222073 12.164122 2.803842 9.679777 31 C 11.201468 6.627848 13.434238 4.233171 10.749962 32 H 4.947341 4.214904 4.833759 5.688161 6.037783 33 H 3.205682 3.820981 6.133926 4.623962 3.869278 34 H 2.649134 4.593441 5.115238 6.025258 4.136432 35 H 6.397505 4.862026 5.743183 4.889230 6.516804 36 H 6.149970 5.780856 4.329911 6.392620 6.577046 37 H 7.006408 4.633982 5.940665 5.357962 7.590265 38 H 3.680801 5.665400 5.137793 5.606093 3.147280 39 H 4.697107 7.280227 3.374801 7.422256 4.300540 40 H 5.026413 8.506830 2.162106 9.978839 6.313546 41 H 5.784535 9.435144 2.144341 9.843353 5.558596 42 H 1.081201 6.936443 5.155712 8.182298 3.147903 43 H 7.607413 1.080565 9.819368 2.949652 8.467672 44 H 3.133651 8.481636 6.222739 8.482670 1.081334 45 H 9.022651 2.737012 11.352030 2.164309 9.449695 46 H 7.309907 4.035903 8.850436 2.145746 6.970360 47 H 10.742393 5.077366 13.201400 3.408886 10.787356 48 H 9.372429 5.899545 11.143877 3.409092 8.716633 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810156 6.137409 8.076996 7.516410 8.392071 33 H 5.716615 4.913614 6.811565 6.150870 7.004285 34 H 7.061213 6.471566 8.276090 7.777644 8.598562 35 H 6.222051 4.681344 7.161935 5.866680 7.015304 36 H 7.683684 6.360644 8.741675 7.599573 8.710872 37 H 6.510954 5.556133 7.609419 6.806643 7.744263 38 H 6.936645 5.244624 7.785590 6.317947 7.521574 39 H 8.811558 7.019145 9.696238 8.094240 9.382622 40 H 11.148397 10.234056 12.384016 11.564567 12.581112 41 H 11.224401 9.493886 12.157803 10.573603 11.867264 42 H 9.172644 8.482657 10.281995 9.669602 10.513911 43 H 2.926504 4.321255 4.262384 5.322705 5.304155 44 H 9.613594 8.111308 10.314262 8.924521 10.002738 45 H 1.085160 3.403994 2.131365 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320127 3.263548 0.000000 34 H 9.958562 2.611849 1.780344 0.000000 35 H 8.257373 3.059553 4.242081 4.737530 0.000000 36 H 9.989872 2.501011 4.711164 4.534436 1.776647 37 H 9.054076 2.479001 4.849972 4.878904 1.774639 38 H 8.686680 4.034336 2.585394 3.458180 3.474123 39 H 10.530984 4.299393 4.528267 4.585510 3.528671 40 H 13.938362 4.494631 6.149184 4.652189 6.463432 41 H 13.012013 5.787588 6.604601 6.125173 5.557272 42 H 11.782153 4.908996 3.592250 2.550533 6.832426 43 H 6.639450 5.148675 4.663676 5.376071 5.918427 44 H 10.974733 6.969645 4.762682 5.188528 7.113232 45 H 4.582565 6.843814 5.922741 7.083109 6.687635 46 H 4.600573 5.566150 4.424435 5.963675 3.823726 47 H 2.673619 8.956552 7.701469 9.117134 8.181561 48 H 2.675608 8.044567 6.640922 8.301143 6.083959 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979238 4.812333 0.000000 39 H 3.136411 4.685594 2.431614 0.000000 40 H 4.968743 6.161683 6.061823 4.950633 0.000000 41 H 4.505106 6.273837 4.788154 2.502344 4.298725 42 H 6.416398 7.182861 4.510512 5.360229 4.660077 43 H 6.816812 5.595019 6.660499 8.341611 9.345362 44 H 7.260885 8.336729 3.672705 4.689564 7.132978 45 H 7.995268 6.722460 7.465098 9.317537 11.187418 46 H 5.528239 4.943707 4.332760 5.999790 9.475929 47 H 9.728070 8.523241 8.816526 10.754369 13.287974 48 H 7.844819 7.220444 6.403057 8.068146 11.905871 41 42 43 44 45 41 H 0.000000 42 H 6.240053 0.000000 43 H 10.480483 7.601251 0.000000 44 H 5.831093 4.164493 9.289951 0.000000 45 H 11.663243 9.220869 2.266876 10.095232 0.000000 46 H 8.473804 7.927260 4.788887 7.358962 4.295808 47 H 13.209499 11.097339 4.713987 11.244234 2.455381 48 H 10.516991 10.071837 6.344088 8.886163 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740819 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708157429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2833 2489. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000091 -0.000000808 -0.000000851 2 9 0.000000108 -0.000001116 -0.000000305 3 9 -0.000000053 0.000000408 -0.000000043 4 8 -0.000000010 0.000000625 0.000000276 5 7 0.000000284 -0.000000657 0.000001363 6 7 0.000000057 0.000000220 -0.000000564 7 7 -0.000000093 0.000000410 0.000002025 8 7 0.000000186 -0.000000137 0.000002346 9 7 -0.000000141 0.000001309 -0.000000054 10 6 -0.000000014 -0.000000013 0.000000153 11 6 0.000000104 -0.000000249 -0.000000704 12 6 -0.000000045 -0.000000709 0.000000633 13 6 0.000000010 0.000000114 -0.000000126 14 6 0.000000044 0.000000443 -0.000001319 15 6 0.000000181 -0.000000810 -0.000000752 16 6 0.000000024 -0.000000449 -0.000000006 17 6 -0.000000128 0.000000776 0.000000146 18 6 0.000000043 -0.000000304 -0.000000630 19 6 0.000000101 -0.000000372 -0.000000100 20 6 -0.000000165 0.000000885 0.000000138 21 6 -0.000000202 -0.000001138 0.000001432 22 6 0.000000352 -0.000001598 -0.000000979 23 6 -0.000000027 0.000000355 -0.000000122 24 6 0.000000044 -0.000000076 -0.000000500 25 6 -0.000000685 -0.000000092 0.000001912 26 6 0.000000075 -0.000000385 -0.000000608 27 6 -0.000000045 0.000000549 -0.000000358 28 6 0.000000045 -0.000000145 -0.000000393 29 6 -0.000000197 0.000000962 -0.000000207 30 6 -0.000000074 0.000000654 -0.000000314 31 6 -0.000000075 0.000000965 -0.000000146 32 1 0.000000226 -0.000000607 -0.000000909 33 1 0.000000030 -0.000000646 0.000000577 34 1 0.000000178 -0.000001138 0.000000407 35 1 -0.000000028 0.000000890 -0.000001098 36 1 0.000000031 0.000000629 -0.000001263 37 1 0.000000116 0.000000300 -0.000001783 38 1 -0.000000208 0.000000588 0.000000766 39 1 -0.000000171 0.000001206 0.000000265 40 1 0.000000118 -0.000000810 -0.000000276 41 1 -0.000000206 0.000001408 0.000000246 42 1 0.000000062 -0.000001387 0.000001580 43 1 0.000000301 -0.000001640 -0.000000911 44 1 -0.000000284 0.000000479 0.000002676 45 1 0.000000204 -0.000000970 -0.000000821 46 1 -0.000000075 0.000000906 -0.000000206 47 1 0.000000114 -0.000000359 -0.000000581 48 1 -0.000000205 0.000001535 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000000731 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 0.000000067 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.14D-11 DEPred=-5.88D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.04941654D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94432 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 -0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10712 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 -0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A72 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00001 -0.00001 0.00649 D2 3.12269 -0.00000 0.00000 -0.00001 -0.00001 3.12268 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00445 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11002 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99089 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.553414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730742 2.573138 2 9 0 -3.567919 -1.090228 1.752933 3 9 0 -7.014348 -1.105425 -1.411757 4 8 0 -0.869917 0.259113 -1.274027 5 7 0 -2.106304 2.040716 0.703478 6 7 0 1.543500 -1.027868 0.242236 7 7 0 -1.797456 2.734072 -0.414091 8 7 0 -3.462428 3.760857 0.708591 9 7 0 8.630853 0.988208 -1.660697 10 6 0 -1.555183 -0.221019 -0.146504 11 6 0 -0.890259 -1.574981 0.260693 12 6 0 -1.417048 0.802582 1.005374 13 6 0 -3.035683 -0.462143 -0.472676 14 6 0 -0.804278 -2.529810 -0.933112 15 6 0 0.472515 -1.397058 0.874959 16 6 0 -3.968322 -0.881651 0.476791 17 6 0 -3.517373 -0.273636 -1.770357 18 6 0 2.644711 -0.978637 1.067318 19 6 0 -5.305813 -1.104430 0.193778 20 6 0 -4.851175 -0.484635 -2.105997 21 6 0 -3.101085 2.664944 1.355263 22 6 0 2.396622 -1.327559 2.372469 23 6 0 -5.725535 -0.896829 -1.112146 24 6 0 3.938125 -0.566812 0.502325 25 6 0 -2.640839 3.753586 -0.366394 26 6 0 5.121915 -0.609006 1.254146 27 6 0 3.997746 -0.117072 -0.824961 28 6 0 6.328520 -0.209955 0.703446 29 6 0 5.199912 0.283664 -1.386343 30 6 0 6.375431 0.240846 -0.624068 31 6 0 7.618762 0.652837 -1.196237 32 1 0 -1.537151 -2.017064 1.025092 33 1 0 -0.355836 1.022707 1.147672 34 1 0 -1.831616 0.413288 1.935266 35 1 0 -0.144040 -2.117022 -1.697062 36 1 0 -1.793260 -2.690974 -1.369759 37 1 0 -0.407323 -3.496458 -0.612081 38 1 0 -1.048426 1.217786 -1.335576 39 1 0 -2.809544 0.040309 -2.529203 40 1 0 -5.992643 -1.428032 0.966598 41 1 0 -5.212716 -0.335083 -3.117054 42 1 0 -3.517939 2.295160 2.281809 43 1 0 3.079461 -1.364565 3.209119 44 1 0 -2.653856 4.514879 -1.134214 45 1 0 5.107764 -0.963846 2.279554 46 1 0 3.082829 -0.086460 -1.406066 47 1 0 7.238777 -0.247463 1.292399 48 1 0 5.236067 0.631725 -2.413283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679034 0.000000 4 O 4.622012 4.273456 6.295630 0.000000 5 N 5.083340 3.611162 6.201719 2.934841 0.000000 6 N 2.562674 5.330357 8.716563 3.127292 4.790618 7 N 5.942563 4.738756 6.553857 2.779432 1.350959 8 N 7.164021 4.963347 6.386918 4.786867 2.190430 9 N 9.355744 12.836776 15.786627 9.536547 11.044620 10 C 3.867713 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103487 6.365692 2.391585 3.840325 12 C 3.680103 2.961051 6.388488 2.406321 1.448858 13 C 5.016753 2.372995 4.138292 2.419280 2.917429 14 C 3.915049 4.113994 6.389283 2.810448 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472568 17 C 6.256461 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251343 9.972928 4.400742 5.641012 19 C 6.530438 2.334832 2.344533 4.867327 4.515374 20 C 7.399079 4.111548 2.355137 4.134700 4.669568 21 C 5.965346 3.804917 6.098008 4.204676 1.343158 22 C 1.713465 6.001325 10.145741 5.146332 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627496 11.131508 5.191806 6.585954 25 C 7.083205 5.367827 6.620450 4.021357 2.089086 26 C 4.708440 8.717429 12.435527 6.561047 7.718251 27 C 4.974110 8.051824 11.071919 4.902787 6.652188 28 C 6.082934 9.990786 13.539131 7.479834 8.729935 29 C 6.292520 9.413687 12.293020 6.070918 7.799703 30 C 6.769716 10.309807 13.480322 7.274466 8.771644 31 C 8.195134 11.699475 14.739940 8.498161 10.005600 32 H 2.771163 2.347935 6.063745 3.303351 4.110104 33 H 3.289644 3.892084 7.444152 2.590749 2.073110 34 H 3.410932 2.304030 6.353720 3.353833 2.059437 35 H 4.378512 4.967869 6.950242 2.520293 5.186508 36 H 4.785722 3.932303 5.456692 3.092691 5.175442 37 H 3.819363 4.623051 7.071725 3.841416 5.939488 38 H 5.213685 4.605830 6.402760 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320667 3.866058 40 H 6.931586 2.571326 2.608550 5.840306 5.215848 41 H 8.354728 5.195418 2.597564 4.754968 5.467237 42 H 5.869564 3.426815 6.118111 4.878676 2.132741 43 H 2.448619 6.810537 11.104262 6.191326 6.690765 44 H 8.018328 6.370899 7.118900 4.616658 3.130240 45 H 4.440944 8.692571 12.672467 7.060896 7.972088 46 H 4.900066 7.430968 10.148463 3.970020 5.991841 47 H 6.784564 10.849287 14.532726 8.520216 9.639145 48 H 7.115454 9.891039 12.413437 6.222523 8.099992 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610275 10.646676 12.631253 0.000000 10 C 3.225517 2.977056 4.497123 10.368719 0.000000 11 C 2.494565 4.454916 5.940357 10.045559 1.562417 12 C 3.563393 2.426983 3.608747 10.397245 1.547147 13 C 4.669054 3.428182 4.405819 11.816217 1.535060 14 C 3.024786 5.381843 7.023777 10.095916 2.552082 15 C 1.297555 4.886784 6.489649 8.870035 2.556954 16 C 5.518748 4.310428 4.675740 12.915279 2.578405 17 C 5.498348 3.720736 4.735540 12.214077 2.547520 18 C 1.376898 5.975921 7.738775 6.866181 4.436942 19 C 6.849913 5.235664 5.228205 14.214390 3.868260 20 C 6.833825 4.748454 5.279652 13.569548 3.843523 21 C 6.037206 2.198827 1.322792 12.228894 3.601931 22 C 2.314201 6.469316 7.936556 7.777843 4.815227 23 C 7.395295 5.394490 5.489151 14.490002 4.333708 24 C 2.452437 6.680759 8.575515 5.396151 5.542290 25 C 6.382901 1.324002 1.353016 11.677910 4.126075 26 C 3.742253 7.863642 9.648019 4.833224 6.833446 27 C 2.826974 6.471646 8.546597 4.835884 5.595188 28 C 4.876280 8.714796 10.565511 3.510770 7.929395 29 C 4.212093 7.477494 9.566386 3.513262 6.886451 30 C 5.070274 8.547301 10.533277 2.592311 7.958393 31 C 6.465507 9.675146 11.665373 1.162981 9.275064 32 H 3.328931 4.971147 6.098462 10.937706 2.144467 33 H 2.938052 2.728762 4.164273 9.415345 2.158745 34 H 4.041620 3.302527 3.920523 11.078120 2.193748 35 H 2.791939 5.283267 7.165775 9.308197 2.826726 36 H 4.061824 5.508579 6.980816 11.058172 2.766534 37 H 3.260292 6.386796 7.984138 10.143986 3.501833 38 H 3.774988 1.925955 4.058723 9.687459 1.934129 39 H 5.269807 3.571327 4.975143 11.512407 2.705359 40 H 7.581443 6.068690 5.778679 15.052824 4.731483 41 H 7.577020 5.328200 5.871609 13.982721 4.713250 42 H 6.389095 3.228093 2.150899 12.839184 4.010022 43 H 3.357817 7.328765 8.678647 7.750393 5.835052 44 H 7.087626 2.103157 2.149015 11.834663 4.960986 45 H 4.105940 8.283260 9.911556 5.634558 7.129686 46 H 2.443907 5.723338 7.881244 5.656882 4.807885 47 H 5.843633 9.667221 11.442170 3.490778 8.910941 48 H 4.841599 7.608356 9.757119 3.495431 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486453 0.000000 16 C 3.162574 3.102425 1.395454 3.836069 4.488342 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441060 4.406572 2.451568 4.854422 5.825695 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622750 6.123516 5.431498 22 C 3.914640 4.577174 6.193039 4.755842 2.439171 23 C 5.071930 5.092637 2.798781 5.188203 6.527989 24 C 4.938429 5.550331 7.042413 5.329561 3.583102 25 C 5.643705 3.476757 4.235513 6.570783 6.145167 26 C 6.169788 6.694214 8.339657 6.602525 4.730933 27 C 5.215049 5.789291 7.050696 5.375168 4.117687 28 C 7.360033 7.817302 9.441142 7.677034 5.977577 29 C 6.577041 7.055051 8.319618 6.646153 5.503326 30 C 7.541239 7.980812 9.438548 7.701965 6.306682 31 C 8.915674 9.301364 10.737035 9.008111 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572120 34 H 2.764700 1.090007 2.830962 4.236135 3.116187 35 H 2.164129 4.177056 3.549556 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405894 2.741523 3.777044 3.746617 39 H 3.751844 3.874705 2.129061 3.629616 4.942293 40 H 5.153078 5.090502 3.427545 5.633999 6.465881 41 H 5.624069 5.718023 3.427586 5.387092 7.027504 42 H 5.095842 2.875903 3.927147 6.401563 5.615641 43 H 4.949361 5.456337 7.194788 5.796490 3.499361 44 H 6.491720 4.459672 5.035293 7.286221 6.982977 45 H 6.358111 6.878734 8.610588 6.908380 4.862725 46 H 4.558422 5.182117 6.200689 4.615544 3.706006 47 H 8.301081 8.724006 10.427181 8.651747 6.875909 48 H 7.039287 7.482002 8.566467 6.976530 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820609 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154892 2.424832 0.000000 21 C 3.755283 4.310226 6.809756 4.518634 4.996297 22 C 6.656195 7.297198 1.373577 8.007745 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168527 25 C 4.894752 4.354072 7.237853 5.569219 5.086680 26 C 9.127487 9.159552 2.511587 10.493204 10.524663 27 C 8.107859 7.575969 2.480669 9.411107 8.948718 28 C 10.321216 10.152111 3.780704 11.679793 11.530567 29 C 9.427923 8.743518 3.760706 10.714189 10.106064 30 C 10.462558 9.972274 4.273898 11.786862 11.347207 31 C 11.807378 11.189346 5.703207 13.117346 12.554713 32 H 2.738684 3.843873 4.309069 3.965703 4.809866 33 H 4.138443 4.493408 3.607647 5.471462 5.750348 34 H 2.893014 4.128594 4.767420 4.172085 5.124042 35 H 4.569126 3.844844 4.088379 5.589680 4.998904 36 H 3.378504 2.996093 5.344813 4.159303 3.841982 37 H 4.550117 4.626077 4.298222 5.510572 5.572313 38 H 4.027171 2.917032 4.923153 5.084974 4.237061 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842262 2.166000 8.925373 3.400319 1.084118 42 H 3.681449 4.797787 7.083149 4.371908 5.362613 43 H 7.574303 8.336878 2.219292 8.914751 9.587477 44 H 5.783225 4.907159 7.943568 6.353981 5.546865 45 H 9.253759 9.553595 2.745245 10.621338 10.892345 46 H 7.341404 6.612897 2.665625 8.600296 7.974764 47 H 11.254620 11.183735 4.657330 12.621731 12.560743 48 H 9.765430 8.823590 4.628496 10.997374 10.153479 21 22 23 24 25 21 C 0.000000 22 C 6.870194 0.000000 23 C 5.065774 8.848588 0.000000 24 C 7.792447 2.540160 9.803150 0.000000 25 C 2.088318 7.661294 5.630085 7.918541 0.000000 26 C 8.851367 3.032192 11.106275 1.402987 9.050895 27 C 7.930095 3.775240 9.758724 1.402679 7.698253 28 C 9.879644 4.415258 12.209357 2.425239 9.864260 29 C 9.060543 4.958139 10.992458 2.425382 8.634699 30 C 9.979898 5.222074 12.164124 2.803842 9.679818 31 C 11.201511 6.627849 13.434240 4.233171 10.750009 32 H 4.947333 4.214903 4.833764 5.688160 6.037778 33 H 3.205687 3.820982 6.133927 4.623975 3.869281 34 H 2.649134 4.593439 5.115245 6.025266 4.136433 35 H 6.397500 4.862026 5.743178 4.889225 6.516804 36 H 6.149961 5.780855 4.329909 6.392616 6.577043 37 H 7.006402 4.633980 5.940666 5.357952 7.590263 38 H 3.680800 5.665398 5.137788 5.606101 3.147281 39 H 4.697104 7.280221 3.374801 7.422250 4.300539 40 H 5.026392 8.506840 2.162106 9.978848 6.313527 41 H 5.784528 9.435141 2.144341 9.843348 5.558587 42 H 1.081201 6.936450 5.155696 8.182319 3.147902 43 H 7.607423 1.080565 9.819372 2.949652 8.467680 44 H 3.133651 8.481640 6.222723 8.482691 1.081334 45 H 9.022619 2.737009 11.352026 2.164310 9.449660 46 H 7.309990 4.035906 8.850445 2.145746 6.970456 47 H 10.742384 5.077364 13.201397 3.408886 10.787345 48 H 9.372515 5.899548 11.143884 3.409092 8.716733 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137406 8.076996 7.516407 8.392070 33 H 5.716606 4.913660 6.811564 6.150915 7.004308 34 H 7.061204 6.471599 8.276088 7.777678 8.598579 35 H 6.222059 4.681320 7.161939 5.866657 7.015295 36 H 7.683691 6.360623 8.741678 7.599553 8.710863 37 H 6.510964 5.556096 7.609421 6.806606 7.744246 38 H 6.936637 5.244657 7.785588 6.317981 7.521590 39 H 8.811548 7.019146 9.696229 8.094241 9.382618 40 H 11.148402 10.234069 12.384022 11.564580 12.581122 41 H 11.224394 9.493884 12.157796 10.573601 11.867259 42 H 9.172641 8.482712 10.282003 9.669663 10.513948 43 H 2.926500 4.321259 4.262382 5.322709 5.304157 44 H 9.613587 8.111376 10.314267 8.924595 10.002781 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263547 0.000000 34 H 9.958581 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242083 4.737530 0.000000 36 H 9.989862 2.501011 4.711165 4.534436 1.776647 37 H 9.054056 2.479002 4.849972 4.878903 1.774639 38 H 8.686698 4.034335 2.585393 3.458181 3.474124 39 H 10.530981 4.299393 4.528266 4.585514 3.528661 40 H 13.938372 4.494640 6.149186 4.652195 6.463432 41 H 13.012008 5.787591 6.604601 6.125180 5.557262 42 H 11.782196 4.908986 3.592255 2.550534 6.832420 43 H 6.639452 5.148673 4.663679 5.376071 5.918425 44 H 10.974784 6.969642 4.762684 5.188529 7.113233 45 H 4.582564 6.843818 5.922709 7.083081 6.687656 46 H 4.600573 5.566145 4.424505 5.963725 3.823682 47 H 2.673619 8.956553 7.701456 9.117121 8.181571 48 H 2.675608 8.044562 6.640983 8.301189 6.083924 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812334 0.000000 39 H 3.136408 4.685589 2.431612 0.000000 40 H 4.968743 6.161688 6.061818 4.950633 0.000000 41 H 4.505102 6.273833 4.788150 2.502344 4.298725 42 H 6.416386 7.182852 4.510510 5.360225 4.660053 43 H 6.816810 5.595015 6.660499 8.341606 9.345373 44 H 7.260883 8.336728 3.672706 4.689564 7.132958 45 H 7.995286 6.722490 7.465076 9.317524 11.187420 46 H 5.528206 4.943649 4.332816 5.999797 9.475945 47 H 9.728079 8.523254 8.816515 10.754358 13.287977 48 H 7.844789 7.220393 6.403107 8.068152 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480482 7.601262 0.000000 44 H 5.831085 4.164493 9.289958 0.000000 45 H 11.663235 9.220840 2.266866 10.095196 0.000000 46 H 8.473805 7.927337 4.788893 7.359061 4.295808 47 H 13.209490 11.097333 4.713983 11.244222 2.455380 48 H 10.516990 10.071918 6.344093 8.886270 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707400283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1451 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000519 -0.000002099 -0.000000937 2 9 0.000000258 -0.000001087 -0.000000306 3 9 -0.000000033 0.000000435 -0.000000047 4 8 -0.000000122 0.000000710 0.000000258 5 7 -0.000000115 -0.000000032 0.000001056 6 7 0.000000346 -0.000000432 -0.000000685 7 7 -0.000000471 -0.000000274 0.000001254 8 7 -0.000000711 -0.000000918 0.000002174 9 7 -0.000000193 0.000001264 -0.000000008 10 6 -0.000000073 0.000000042 -0.000000060 11 6 -0.000000024 -0.000000138 -0.000000850 12 6 -0.000000085 -0.000000479 0.000000514 13 6 -0.000000034 0.000000079 0.000000235 14 6 0.000000034 0.000000490 -0.000001154 15 6 -0.000000014 0.000000118 -0.000000648 16 6 0.000000099 -0.000000478 -0.000000229 17 6 -0.000000129 0.000000774 0.000000093 18 6 0.000000191 -0.000000685 -0.000000652 19 6 0.000000043 -0.000000332 -0.000000275 20 6 -0.000000106 0.000000887 0.000000126 21 6 0.000000117 -0.000000802 0.000002059 22 6 0.000000098 -0.000000575 -0.000000792 23 6 -0.000000067 0.000000266 0.000000117 24 6 0.000000019 -0.000000168 -0.000000565 25 6 0.000000711 0.000000124 0.000002612 26 6 0.000000013 -0.000000442 -0.000000677 27 6 -0.000000074 0.000000567 -0.000000146 28 6 0.000000084 -0.000000115 -0.000000486 29 6 -0.000000216 0.000001011 -0.000000204 30 6 -0.000000139 0.000000559 -0.000000163 31 6 0.000000093 0.000001080 -0.000000260 32 1 0.000000087 -0.000000702 -0.000000898 33 1 0.000000039 -0.000000625 0.000000599 34 1 0.000000085 -0.000001131 0.000000454 35 1 -0.000000013 0.000000916 -0.000001050 36 1 0.000000001 0.000000649 -0.000001241 37 1 0.000000134 0.000000300 -0.000001778 38 1 -0.000000103 0.000000710 0.000000765 39 1 -0.000000194 0.000001205 0.000000268 40 1 0.000000157 -0.000000791 -0.000000301 41 1 -0.000000205 0.000001416 0.000000230 42 1 0.000000021 -0.000001383 0.000001552 43 1 0.000000222 -0.000001503 -0.000000912 44 1 -0.000000333 0.000000484 0.000002617 45 1 0.000000226 -0.000000983 -0.000000849 46 1 -0.000000097 0.000000903 -0.000000216 47 1 0.000000130 -0.000000371 -0.000000616 48 1 -0.000000176 0.000001554 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002617 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000103 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -1.23D-11 DEPred=-2.55D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.09984236D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Quartic linear search produced a step of -0.33936. Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 -0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 0.00000 1.56164 A2 1.87227 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.797714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730762 2.573131 2 9 0 -3.567914 -1.090224 1.752935 3 9 0 -7.014349 -1.105425 -1.411749 4 8 0 -0.869918 0.259117 -1.274029 5 7 0 -2.106304 2.040718 0.703478 6 7 0 1.543502 -1.027869 0.242234 7 7 0 -1.797458 2.734074 -0.414092 8 7 0 -3.462437 3.760852 0.708586 9 7 0 8.630855 0.988212 -1.660692 10 6 0 -1.555182 -0.221016 -0.146506 11 6 0 -0.890259 -1.574979 0.260689 12 6 0 -1.417046 0.802585 1.005373 13 6 0 -3.035683 -0.462140 -0.472676 14 6 0 -0.804279 -2.529805 -0.933117 15 6 0 0.472516 -1.397060 0.874956 16 6 0 -3.968320 -0.881649 0.476794 17 6 0 -3.517375 -0.273634 -1.770356 18 6 0 2.644712 -0.978643 1.067316 19 6 0 -5.305812 -1.104428 0.193783 20 6 0 -4.851177 -0.484634 -2.105994 21 6 0 -3.101090 2.664942 1.355261 22 6 0 2.396622 -1.327568 2.372467 23 6 0 -5.725536 -0.896828 -1.112140 24 6 0 3.938127 -0.566816 0.502325 25 6 0 -2.640842 3.753587 -0.366394 26 6 0 5.121914 -0.608997 1.254151 27 6 0 3.997750 -0.117086 -0.824964 28 6 0 6.328519 -0.209945 0.703451 29 6 0 5.199916 0.283653 -1.386344 30 6 0 6.375433 0.240846 -0.624066 31 6 0 7.618764 0.652839 -1.196233 32 1 0 -1.537151 -2.017063 1.025087 33 1 0 -0.355835 1.022712 1.147668 34 1 0 -1.831611 0.413291 1.935266 35 1 0 -0.144041 -2.117016 -1.697067 36 1 0 -1.793262 -2.690968 -1.369764 37 1 0 -0.407325 -3.496454 -0.612088 38 1 0 -1.048426 1.217791 -1.335576 39 1 0 -2.809547 0.040310 -2.529203 40 1 0 -5.992639 -1.428029 0.966605 41 1 0 -5.212720 -0.335083 -3.117049 42 1 0 -3.517944 2.295156 2.281806 43 1 0 3.079462 -1.364578 3.209116 44 1 0 -2.653860 4.514879 -1.134214 45 1 0 5.107762 -0.963827 2.279562 46 1 0 3.082835 -0.086482 -1.406072 47 1 0 7.238774 -0.247444 1.292408 48 1 0 5.236073 0.631706 -2.413287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622019 4.273454 6.295631 0.000000 5 N 5.083355 3.611159 6.201718 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127296 4.790622 7 N 5.942578 4.738753 6.553856 2.779430 1.350959 8 N 7.164039 4.963339 6.386905 4.786864 2.190430 9 N 9.355744 12.836772 15.786630 9.536549 11.044621 10 C 3.867720 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103486 6.365690 2.391585 3.840325 12 C 3.680117 2.961049 6.388488 2.406321 1.448858 13 C 5.016756 2.372994 4.138291 2.419280 2.917427 14 C 3.915044 4.113994 6.389281 2.810447 5.026270 15 C 1.751724 4.146091 7.833723 3.027075 4.300934 16 C 5.226468 1.353649 3.590956 3.737221 3.472566 17 C 6.256464 3.617036 3.612382 2.745759 3.669769 18 C 2.539318 6.251340 9.972928 4.400747 5.641017 19 C 6.530437 2.334832 2.344533 4.867328 4.515372 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965363 3.804910 6.098000 4.204674 1.343158 22 C 1.713465 6.001321 10.145739 5.146337 5.865767 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627492 11.131509 5.191810 6.585958 25 C 7.083220 5.367823 6.620447 4.021355 2.089085 26 C 4.708440 8.717424 12.435527 6.561049 7.718249 27 C 4.974110 8.051822 11.071922 4.902793 6.652198 28 C 6.082935 9.990781 13.539131 7.479836 8.729933 29 C 6.292520 9.413685 12.293024 6.070922 7.799710 30 C 6.769716 10.309803 13.480324 7.274469 8.771646 31 C 8.195134 11.699471 14.739943 8.498163 10.005601 32 H 2.771162 2.347934 6.063741 3.303351 4.110105 33 H 3.289664 3.892082 7.444151 2.590747 2.073110 34 H 3.410944 2.304029 6.353721 3.353833 2.059437 35 H 4.378509 4.967868 6.950241 2.520291 5.186506 36 H 4.785717 3.932304 5.456690 3.092689 5.175440 37 H 3.819354 4.623051 7.071721 3.841415 5.939488 38 H 5.213694 4.605829 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320668 3.866059 40 H 6.931584 2.571326 2.608550 5.840306 5.215846 41 H 8.354729 5.195418 2.597564 4.754969 5.467237 42 H 5.869581 3.426806 6.118099 4.878674 2.132741 43 H 2.448618 6.810532 11.104259 6.191330 6.690772 44 H 8.018344 6.370895 7.118897 4.616656 3.130240 45 H 4.440945 8.692564 12.672466 7.060896 7.972081 46 H 4.900067 7.430969 10.148468 3.970029 5.991857 47 H 6.784564 10.849280 14.532726 8.520216 9.639140 48 H 7.115454 9.891038 12.413442 6.222528 8.100002 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610275 10.646678 12.631260 0.000000 10 C 3.225519 2.977055 4.497119 10.368720 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397244 1.547147 13 C 4.669055 3.428180 4.405810 11.816218 1.535060 14 C 3.024787 5.381840 7.023771 10.095918 2.552081 15 C 1.297555 4.886787 6.489652 8.870035 2.556956 16 C 5.518747 4.310425 4.675731 12.915279 2.578404 17 C 5.498351 3.720736 4.735531 12.214081 2.547520 18 C 1.376898 5.975928 7.738784 6.866182 4.436944 19 C 6.849912 5.235662 5.228193 14.214390 3.868260 20 C 6.833827 4.748454 5.279641 13.569553 3.843523 21 C 6.037211 2.198828 1.322792 12.228897 3.601928 22 C 2.314201 6.469323 7.936566 7.777844 4.815230 23 C 7.395296 5.394489 5.489139 14.490005 4.333707 24 C 2.452437 6.680765 8.575523 5.396151 5.542292 25 C 6.382906 1.324001 1.353016 11.677914 4.126073 26 C 3.742254 7.863641 9.648020 4.833224 6.833445 27 C 2.826973 6.471658 8.546612 4.835885 5.595192 28 C 4.876281 8.714795 10.565513 3.510770 7.929394 29 C 4.212092 7.477504 9.566399 3.513263 6.886453 30 C 5.070274 8.547304 10.533284 2.592311 7.958394 31 C 6.465507 9.675149 11.665380 1.162981 9.275065 32 H 3.328931 4.971147 6.098459 10.937707 2.144467 33 H 2.938056 2.728760 4.164275 9.415342 2.158744 34 H 4.041620 3.302527 3.920523 11.078116 2.193748 35 H 2.791940 5.283264 7.165769 9.308199 2.826725 36 H 4.061825 5.508575 6.980807 11.058174 2.766533 37 H 3.260291 6.386794 7.984133 10.143988 3.501833 38 H 3.774992 1.925953 4.058720 9.687460 1.934129 39 H 5.269811 3.571328 4.975136 11.512412 2.705360 40 H 7.581442 6.068688 5.778667 15.052823 4.731482 41 H 7.577023 5.328201 5.871598 13.982728 4.713250 42 H 6.389099 3.228093 2.150899 12.839187 4.010019 43 H 3.357817 7.328774 8.678659 7.750394 5.835054 44 H 7.087631 2.103157 2.149015 11.834668 4.960984 45 H 4.105942 8.283254 9.911552 5.634558 7.129684 46 H 2.443905 5.723357 7.881265 5.656883 4.807891 47 H 5.843634 9.667217 11.442168 3.490778 8.910939 48 H 4.841597 7.608369 9.757137 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836068 4.488341 17 C 3.566564 3.643391 1.396974 3.626591 4.917213 18 C 3.674546 4.435594 5.908066 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854420 5.825693 20 C 4.741193 4.809448 2.442182 4.683561 6.169302 21 C 4.905383 2.535113 3.622743 6.123512 5.431501 22 C 3.914640 4.577179 6.193040 4.755841 2.439171 23 C 5.071928 5.092636 2.798781 5.188201 6.527988 24 C 4.938430 5.550333 7.042415 5.329562 3.583102 25 C 5.643704 3.476756 4.235510 6.570780 6.145170 26 C 6.169790 6.694210 8.339657 6.602530 4.730934 27 C 5.215048 5.789296 7.050699 5.375165 4.117686 28 C 7.360035 7.817299 9.441142 7.677038 5.977577 29 C 6.577040 7.055054 8.319620 6.646151 5.503325 30 C 7.541239 7.980812 9.438549 7.701966 6.306682 31 C 8.915675 9.301363 10.737036 9.008113 7.717562 32 H 1.094629 2.822274 2.628056 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141393 2.572126 34 H 2.764701 1.090007 2.830963 4.236136 3.116188 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704820 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777043 3.746620 39 H 3.751843 3.874706 2.129061 3.629612 4.942294 40 H 5.153076 5.090500 3.427544 5.633998 6.465879 41 H 5.624067 5.718024 3.427586 5.387088 7.027504 42 H 5.095840 2.875903 3.927139 6.401559 5.615644 43 H 4.949361 5.456342 7.194788 5.796489 3.499361 44 H 6.491719 4.459671 5.035289 7.286217 6.982980 45 H 6.358113 6.878728 8.610586 6.908388 4.862727 46 H 4.558420 5.182127 6.200695 4.615536 3.706005 47 H 8.301083 8.724000 10.427180 8.651754 6.875910 48 H 7.039286 7.482007 8.566471 6.976526 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820611 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391475 8.154894 2.424832 0.000000 21 C 3.755275 4.310220 6.809762 4.518625 4.996290 22 C 6.656193 7.297199 1.373577 8.007743 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799714 1.470285 9.264698 9.168530 25 C 4.894749 4.354070 7.237860 5.569216 5.086679 26 C 9.127484 9.159553 2.511587 10.493202 10.524665 27 C 8.107861 7.575974 2.480669 9.411108 8.948723 28 C 10.321213 10.152113 3.780704 11.679791 11.530570 29 C 9.427924 8.743523 3.760706 10.714190 10.106069 30 C 10.462557 9.972277 4.273898 11.786862 11.347211 31 C 11.807378 11.189350 5.703207 13.117346 12.554717 32 H 2.738681 3.843870 4.309070 3.965699 4.809862 33 H 4.138443 4.493407 3.607653 5.471461 5.750348 34 H 2.893014 4.128595 4.767420 4.172086 5.124044 35 H 4.569125 3.844842 4.088380 5.589680 4.998902 36 H 3.378504 2.996088 5.344813 4.159302 3.841977 37 H 4.550116 4.626074 4.298221 5.510570 5.572309 38 H 4.027172 2.917035 4.923158 5.084975 4.237064 39 H 3.350937 1.084173 6.612274 3.867353 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681439 4.797780 7.083155 4.371896 5.362604 43 H 7.574301 8.336879 2.219292 8.914747 9.587477 44 H 5.783222 4.907157 7.943576 6.353978 5.546863 45 H 9.253755 9.553595 2.745245 10.621335 10.892345 46 H 7.341407 6.612904 2.665625 8.600299 7.974770 47 H 11.254617 11.183736 4.657330 12.621728 12.560745 48 H 9.765432 8.823596 4.628496 10.997377 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065766 8.848586 0.000000 24 C 7.792453 2.540160 9.803151 0.000000 25 C 2.088318 7.661301 5.630082 7.918547 0.000000 26 C 8.851366 3.032192 11.106275 1.402987 9.050894 27 C 7.930107 3.775240 9.758727 1.402678 7.698266 28 C 9.879643 4.415258 12.209358 2.425239 9.864258 29 C 9.060553 4.958139 10.992462 2.425382 8.634710 30 C 9.979903 5.222074 12.164126 2.803843 9.679822 31 C 11.201515 6.627849 13.434242 4.233172 10.750013 32 H 4.947332 4.214903 4.833760 5.688160 6.037778 33 H 3.205689 3.820990 6.133926 4.623978 3.869279 34 H 2.649135 4.593440 5.115246 6.025264 4.136432 35 H 6.397496 4.862027 5.743177 4.889227 6.516800 36 H 6.149954 5.780854 4.329906 6.392617 6.577038 37 H 7.006399 4.633978 5.940663 5.357952 7.590260 38 H 3.680799 5.665403 5.137791 5.606104 3.147279 39 H 4.697100 7.280224 3.374801 7.422255 4.300538 40 H 5.026383 8.506835 2.162106 9.978846 6.313523 41 H 5.784521 9.435142 2.144341 9.843352 5.558587 42 H 1.081201 6.936458 5.155685 8.182324 3.147903 43 H 7.607432 1.080565 9.819370 2.949652 8.467689 44 H 3.133651 8.481649 6.222720 8.482699 1.081334 45 H 9.022613 2.737008 11.352025 2.164310 9.449653 46 H 7.310008 4.035906 8.850449 2.145745 6.970476 47 H 10.742380 5.077364 13.201397 3.408886 10.787339 48 H 9.372528 5.899548 11.143889 3.409092 8.716748 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516407 8.392070 33 H 5.716602 4.913666 6.811560 6.150917 7.004307 34 H 7.061197 6.471602 8.276081 7.777678 8.598575 35 H 6.222065 4.681316 7.161944 5.866655 7.015297 36 H 7.683696 6.360621 8.741683 7.599551 8.710865 37 H 6.510970 5.556090 7.609427 6.806602 7.744247 38 H 6.936637 5.244665 7.785588 6.317987 7.521592 39 H 8.811552 7.019153 9.696233 8.094247 9.382624 40 H 11.148398 10.234069 12.384019 11.564580 12.581120 41 H 11.224397 9.493890 12.157800 10.573607 11.867264 42 H 9.172640 8.482723 10.282002 9.669672 10.513952 43 H 2.926500 4.321260 4.262383 5.322711 5.304158 44 H 9.613587 8.111391 10.314268 8.924609 10.002787 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263551 0.000000 34 H 9.958577 2.611849 1.780344 0.000000 35 H 8.257365 3.059553 4.242082 4.737530 0.000000 36 H 9.989864 2.501010 4.711165 4.534437 1.776647 37 H 9.054057 2.479001 4.849974 4.878904 1.774639 38 H 8.686700 4.034336 2.585389 3.458180 3.474122 39 H 10.530986 4.299391 4.528267 4.585517 3.528659 40 H 13.938370 4.494636 6.149185 4.652195 6.463432 41 H 13.012014 5.787587 6.604601 6.125182 5.557261 42 H 11.782199 4.908983 3.592259 2.550534 6.832416 43 H 6.639453 5.148673 4.663688 5.376072 5.918426 44 H 10.974789 6.969641 4.762682 5.188529 7.113229 45 H 4.582564 6.843821 5.922703 7.083071 6.687665 46 H 4.600573 5.566144 4.424517 5.963732 3.823673 47 H 2.673619 8.956555 7.701450 9.117112 8.181578 48 H 2.675608 8.044561 6.640987 8.301192 6.083919 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979239 4.812333 0.000000 39 H 3.136402 4.685584 2.431616 0.000000 40 H 4.968743 6.161687 6.061819 4.950633 0.000000 41 H 4.505097 6.273828 4.788154 2.502344 4.298725 42 H 6.416379 7.182849 4.510509 5.360220 4.660040 43 H 6.816809 5.595014 6.660504 8.341609 9.345368 44 H 7.260877 8.336725 3.672704 4.689563 7.132955 45 H 7.995294 6.722501 7.465074 9.317527 11.187414 46 H 5.528199 4.943636 4.332830 5.999806 9.475948 47 H 9.728085 8.523263 8.816513 10.754361 13.287973 48 H 7.844785 7.220385 6.403115 8.068159 11.905888 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480482 7.601271 0.000000 44 H 5.831083 4.164493 9.289968 0.000000 45 H 11.663237 9.220834 2.266864 10.095190 0.000000 46 H 8.473812 7.927353 4.788894 7.359083 4.295808 47 H 13.209493 11.097329 4.713983 11.244218 2.455380 48 H 10.516998 10.071930 6.344095 8.886287 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705940907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1451 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000165 -0.000001008 -0.000000877 2 9 0.000000175 -0.000001115 -0.000000232 3 9 -0.000000066 0.000000419 -0.000000051 4 8 -0.000000149 0.000000625 0.000000282 5 7 -0.000000257 -0.000000721 0.000001350 6 7 -0.000000229 -0.000000027 -0.000000504 7 7 0.000000110 0.000000308 0.000001849 8 7 0.000000205 -0.000000448 0.000002491 9 7 -0.000000214 0.000001254 -0.000000008 10 6 0.000000044 -0.000000031 0.000000015 11 6 0.000000139 -0.000000147 -0.000000629 12 6 0.000000137 -0.000000691 0.000000546 13 6 -0.000000043 0.000000082 0.000000064 14 6 0.000000057 0.000000431 -0.000001268 15 6 0.000000233 -0.000000697 -0.000000977 16 6 0.000000175 -0.000000414 -0.000000242 17 6 -0.000000134 0.000000775 0.000000172 18 6 0.000000144 -0.000000288 -0.000000646 19 6 -0.000000011 -0.000000372 -0.000000176 20 6 -0.000000062 0.000000905 0.000000124 21 6 -0.000000055 -0.000000754 0.000001549 22 6 0.000000233 -0.000001431 -0.000000809 23 6 -0.000000056 0.000000308 -0.000000017 24 6 0.000000109 -0.000000036 -0.000000507 25 6 -0.000000693 -0.000000035 0.000002004 26 6 0.000000162 -0.000000495 -0.000000689 27 6 -0.000000041 0.000000708 -0.000000290 28 6 0.000000028 -0.000000043 -0.000000559 29 6 -0.000000048 0.000000950 -0.000000167 30 6 -0.000000066 0.000000611 -0.000000255 31 6 -0.000000105 0.000001008 -0.000000159 32 1 0.000000165 -0.000000596 -0.000000909 33 1 0.000000056 -0.000000652 0.000000660 34 1 0.000000098 -0.000001116 0.000000364 35 1 -0.000000040 0.000000866 -0.000001060 36 1 0.000000036 0.000000615 -0.000001276 37 1 0.000000123 0.000000294 -0.000001810 38 1 -0.000000141 0.000000652 0.000000738 39 1 -0.000000192 0.000001228 0.000000282 40 1 0.000000131 -0.000000807 -0.000000280 41 1 -0.000000211 0.000001409 0.000000252 42 1 0.000000069 -0.000001413 0.000001455 43 1 0.000000336 -0.000001597 -0.000000865 44 1 -0.000000276 0.000000469 0.000002667 45 1 0.000000194 -0.000001010 -0.000000800 46 1 -0.000000125 0.000000869 -0.000000230 47 1 0.000000085 -0.000000360 -0.000000602 48 1 -0.000000196 0.000001515 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002667 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000054 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -9.09D-12 DEPred=-1.80D-11 R= 5.06D-01 Trust test= 5.06D-01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.73401419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 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2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 0.00000 0.00000 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D102 0.01370 -0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.046075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730742 2.573139 2 9 0 -3.567917 -1.090229 1.752933 3 9 0 -7.014349 -1.105428 -1.411754 4 8 0 -0.869917 0.259110 -1.274029 5 7 0 -2.106303 2.040717 0.703474 6 7 0 1.543500 -1.027869 0.242236 7 7 0 -1.797454 2.734070 -0.414096 8 7 0 -3.462424 3.760860 0.708586 9 7 0 8.630852 0.988211 -1.660694 10 6 0 -1.555183 -0.221020 -0.146506 11 6 0 -0.890260 -1.574982 0.260693 12 6 0 -1.417048 0.802582 1.005371 13 6 0 -3.035683 -0.462144 -0.472677 14 6 0 -0.804279 -2.529812 -0.933110 15 6 0 0.472514 -1.397059 0.874959 16 6 0 -3.968321 -0.881653 0.476792 17 6 0 -3.517374 -0.273637 -1.770357 18 6 0 2.644710 -0.978637 1.067319 19 6 0 -5.305813 -1.104432 0.193780 20 6 0 -4.851176 -0.484636 -2.105996 21 6 0 -3.101083 2.664947 1.355259 22 6 0 2.396621 -1.327556 2.372471 23 6 0 -5.725536 -0.896831 -1.112144 24 6 0 3.938125 -0.566812 0.502325 25 6 0 -2.640836 3.753587 -0.366399 26 6 0 5.121916 -0.609017 1.254143 27 6 0 3.997744 -0.117060 -0.824956 28 6 0 6.328521 -0.209965 0.703443 29 6 0 5.199909 0.283678 -1.386338 30 6 0 6.375430 0.240848 -0.624067 31 6 0 7.618761 0.652840 -1.196235 32 1 0 -1.537152 -2.017063 1.025093 33 1 0 -0.355836 1.022707 1.147669 34 1 0 -1.831616 0.413289 1.935264 35 1 0 -0.144042 -2.117025 -1.697061 36 1 0 -1.793261 -2.690979 -1.369756 37 1 0 -0.407323 -3.496459 -0.612078 38 1 0 -1.048424 1.217784 -1.335579 39 1 0 -2.809546 0.040308 -2.529204 40 1 0 -5.992641 -1.428033 0.966601 41 1 0 -5.212719 -0.335085 -3.117052 42 1 0 -3.517937 2.295164 2.281805 43 1 0 3.079460 -1.364561 3.209120 44 1 0 -2.653851 4.514878 -1.134220 45 1 0 5.107767 -0.963867 2.279548 46 1 0 3.082825 -0.086440 -1.406059 47 1 0 7.238780 -0.247483 1.292393 48 1 0 5.236063 0.631747 -2.413274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083341 3.611163 6.201720 2.934840 0.000000 6 N 2.562674 5.330354 8.716563 3.127293 4.790618 7 N 5.942564 4.738757 6.553858 2.779431 1.350959 8 N 7.164022 4.963351 6.386921 4.786868 2.190430 9 N 9.355744 12.836773 15.786628 9.536547 11.044617 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840324 12 C 3.680104 2.961051 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915048 4.113991 6.389283 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300931 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251340 9.972928 4.400743 5.641011 19 C 6.530436 2.334832 2.344533 4.867328 4.515375 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965347 3.804921 6.098011 4.204677 1.343158 22 C 1.713465 6.001321 10.145740 5.146333 5.865759 23 C 7.491585 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131508 5.191806 6.585952 25 C 7.083205 5.367830 6.620453 4.021356 2.089085 26 C 4.708441 8.717428 12.435528 6.561049 7.718256 27 C 4.974110 8.051819 11.071918 4.902784 6.652179 28 C 6.082935 9.990785 13.539131 7.479836 8.729938 29 C 6.292520 9.413682 12.293020 6.070915 7.799694 30 C 6.769716 10.309804 13.480322 7.274465 8.771641 31 C 8.195134 11.699472 14.739940 8.498161 10.005596 32 H 2.771163 2.347932 6.063744 3.303352 4.110104 33 H 3.289646 3.892083 7.444152 2.590749 2.073110 34 H 3.410933 2.304030 6.353719 3.353833 2.059436 35 H 4.378513 4.967866 6.950240 2.520292 5.186507 36 H 4.785721 3.932301 5.456692 3.092694 5.175444 37 H 3.819362 4.623048 7.071726 3.841416 5.939488 38 H 5.213686 4.605830 6.402762 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320667 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215850 41 H 8.354728 5.195418 2.597564 4.754968 5.467236 42 H 5.869565 3.426819 6.118113 4.878676 2.132741 43 H 2.448619 6.810533 11.104260 6.191326 6.690763 44 H 8.018329 6.370902 7.118904 4.616657 3.130240 45 H 4.440945 8.692571 12.672468 7.060899 7.972098 46 H 4.900066 7.430962 10.148462 3.970014 5.991825 47 H 6.784565 10.849286 14.532727 8.520219 9.639152 48 H 7.115454 9.891034 12.413436 6.222518 8.099978 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943247 2.255401 0.000000 9 N 7.610276 10.646671 12.631247 0.000000 10 C 3.225517 2.977056 4.497123 10.368718 0.000000 11 C 2.494565 4.454916 5.940357 10.045559 1.562417 12 C 3.563393 2.426982 3.608746 10.397243 1.547147 13 C 4.669054 3.428182 4.405820 11.816217 1.535060 14 C 3.024787 5.381843 7.023778 10.095919 2.552082 15 C 1.297555 4.886783 6.489649 8.870036 2.556954 16 C 5.518746 4.310429 4.675744 12.915278 2.578405 17 C 5.498349 3.720736 4.735541 12.214078 2.547520 18 C 1.376899 5.975919 7.738773 6.866181 4.436942 19 C 6.849912 5.235665 5.228209 14.214389 3.868260 20 C 6.833826 4.748454 5.279654 13.569549 3.843523 21 C 6.037206 2.198828 1.322792 12.228889 3.601932 22 C 2.314201 6.469315 7.936554 7.777843 4.815227 23 C 7.395295 5.394491 5.489154 14.490003 4.333708 24 C 2.452437 6.680757 8.575512 5.396151 5.542290 25 C 6.382900 1.324002 1.353016 11.677904 4.126075 26 C 3.742253 7.863647 9.648023 4.833224 6.833448 27 C 2.826975 6.471636 8.546585 4.835885 5.595185 28 C 4.876280 8.714798 10.565513 3.510769 7.929396 29 C 4.212094 7.477484 9.566374 3.513263 6.886448 30 C 5.070274 8.547297 10.533272 2.592311 7.958392 31 C 6.465507 9.675142 11.665367 1.162981 9.275064 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938052 2.728761 4.164272 9.415342 2.158745 34 H 4.041619 3.302527 3.920523 11.078118 2.193748 35 H 2.791941 5.283266 7.165775 9.308200 2.826725 36 H 4.061825 5.508581 6.980819 11.058175 2.766535 37 H 3.260291 6.386796 7.984139 10.143987 3.501834 38 H 3.774988 1.925954 4.058723 9.687456 1.934130 39 H 5.269809 3.571325 4.975142 11.512408 2.705359 40 H 7.581441 6.068692 5.778684 15.052823 4.731482 41 H 7.577021 5.328200 5.871610 13.982723 4.713250 42 H 6.389095 3.228093 2.150899 12.839179 4.010023 43 H 3.357817 7.328763 8.678643 7.750393 5.835051 44 H 7.087625 2.103157 2.149015 11.834656 4.960986 45 H 4.105940 8.283269 9.911566 5.634558 7.129689 46 H 2.443908 5.723320 7.881225 5.656883 4.807879 47 H 5.843633 9.667227 11.442176 3.490778 8.910943 48 H 4.841600 7.608340 9.757101 3.495431 7.210164 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836067 4.488340 17 C 3.566566 3.643390 1.396974 3.626595 4.917213 18 C 3.674545 4.435590 5.908064 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169302 21 C 4.905386 2.535113 3.622751 6.123517 5.431498 22 C 3.914640 4.577174 6.193038 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550330 7.042413 5.329562 3.583102 25 C 5.643705 3.476757 4.235515 6.570784 6.145166 26 C 6.169788 6.694217 8.339658 6.602523 4.730933 27 C 5.215050 5.789284 7.050693 5.375174 4.117687 28 C 7.360033 7.817304 9.441143 7.677033 5.977577 29 C 6.577042 7.055044 8.319616 6.646158 5.503326 30 C 7.541239 7.980810 9.438547 7.701967 6.306682 31 C 8.915675 9.301362 10.737034 9.008113 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572120 34 H 2.764699 1.090007 2.830961 4.236134 3.116187 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172378 4.241195 2.704823 1.093033 3.441906 37 H 2.164955 4.702918 4.016812 1.093180 2.718984 38 H 3.220659 2.405894 2.741525 3.777045 3.746617 39 H 3.751846 3.874704 2.129061 3.629619 4.942294 40 H 5.153076 5.090501 3.427544 5.633997 6.465879 41 H 5.624070 5.718022 3.427586 5.387093 7.027504 42 H 5.095843 2.875903 3.927148 6.401563 5.615641 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459672 5.035294 7.286221 6.982977 45 H 6.358110 6.878741 8.610590 6.908375 4.862725 46 H 4.558423 5.182105 6.200685 4.615553 3.706007 47 H 8.301081 8.724011 10.427183 8.651744 6.875909 48 H 7.039289 7.481992 8.566464 6.976537 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755287 4.310226 6.809754 4.518638 4.996298 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799712 1.470285 9.264697 9.168528 25 C 4.894755 4.354072 7.237851 5.569223 5.086682 26 C 9.127487 9.159553 2.511587 10.493204 10.524665 27 C 8.107856 7.575968 2.480669 9.411104 8.948718 28 C 10.321215 10.152113 3.780704 11.679792 11.530569 29 C 9.427920 8.743517 3.760706 10.714187 10.106064 30 C 10.462556 9.972274 4.273898 11.786861 11.347208 31 C 11.807377 11.189347 5.703207 13.117345 12.554714 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607646 5.471462 5.750348 34 H 2.893013 4.128592 4.767419 4.172084 5.124041 35 H 4.569123 3.844844 4.088381 5.589678 4.998903 36 H 3.378503 2.996096 5.344814 4.159302 3.841984 37 H 4.550116 4.626080 4.298221 5.510572 5.572315 38 H 4.027172 2.917033 4.923152 5.084976 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681452 4.797787 7.083147 4.371911 5.362613 43 H 7.574301 8.336878 2.219292 8.914749 9.587477 44 H 5.783228 4.907160 7.943566 6.353985 5.546867 45 H 9.253760 9.553597 2.745245 10.621339 10.892346 46 H 7.341399 6.612896 2.665625 8.600293 7.974763 47 H 11.254620 11.183737 4.657330 12.621732 12.560745 48 H 9.765426 8.823589 4.628496 10.997372 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065777 8.848587 0.000000 24 C 7.792445 2.540160 9.803150 0.000000 25 C 2.088318 7.661291 5.630088 7.918538 0.000000 26 C 8.851371 3.032192 11.106276 1.402987 9.050899 27 C 7.930084 3.775240 9.758723 1.402679 7.698241 28 C 9.879646 4.415258 12.209358 2.425239 9.864262 29 C 9.060533 4.958139 10.992457 2.425382 8.634687 30 C 9.979894 5.222074 12.164124 2.803843 9.679813 31 C 11.201506 6.627849 13.434240 4.233172 10.750004 32 H 4.947334 4.214903 4.833763 5.688160 6.037779 33 H 3.205686 3.820981 6.133927 4.623974 3.869280 34 H 2.649134 4.593439 5.115244 6.025265 4.136433 35 H 6.397500 4.862028 5.743176 4.889228 6.516803 36 H 6.149963 5.780855 4.329909 6.392617 6.577045 37 H 7.006403 4.633979 5.940667 5.357951 7.590263 38 H 3.680801 5.665397 5.137790 5.606099 3.147280 39 H 4.697103 7.280222 3.374801 7.422252 4.300537 40 H 5.026396 8.506837 2.162106 9.978846 6.313531 41 H 5.784528 9.435142 2.144341 9.843349 5.558588 42 H 1.081200 6.936448 5.155697 8.182317 3.147902 43 H 7.607420 1.080565 9.819371 2.949652 8.467677 44 H 3.133651 8.481638 6.222726 8.482688 1.081334 45 H 9.022628 2.737010 11.352027 2.164310 9.449670 46 H 7.309974 4.035905 8.850443 2.145746 6.970436 47 H 10.742390 5.077365 13.201399 3.408886 10.787351 48 H 9.372499 5.899547 11.143883 3.409092 8.716714 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716610 4.913652 6.811567 6.150907 7.004305 34 H 7.061207 6.471593 8.276090 7.777672 8.598576 35 H 6.222058 4.681326 7.161939 5.866663 7.015298 36 H 7.683689 6.360629 8.741678 7.599558 8.710866 37 H 6.510959 5.556101 7.609417 6.806611 7.744246 38 H 6.936639 5.244650 7.785589 6.317974 7.521587 39 H 8.811551 7.019147 9.696232 8.094241 9.382620 40 H 11.148401 10.234066 12.384021 11.564577 12.581120 41 H 11.224396 9.493885 12.157798 10.573601 11.867260 42 H 9.172645 8.482703 10.282005 9.669653 10.513944 43 H 2.926501 4.321259 4.262383 5.322709 5.304157 44 H 9.613591 8.111363 10.314270 8.924582 10.002775 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320149 3.263547 0.000000 34 H 9.958579 2.611845 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737529 0.000000 36 H 9.989864 2.501010 4.711166 4.534436 1.776647 37 H 9.054056 2.479002 4.849971 4.878903 1.774639 38 H 8.686696 4.034336 2.585392 3.458181 3.474123 39 H 10.530982 4.299394 4.528266 4.585513 3.528663 40 H 13.938370 4.494637 6.149186 4.652194 6.463429 41 H 13.012010 5.787591 6.604601 6.125179 5.557262 42 H 11.782191 4.908986 3.592255 2.550534 6.832420 43 H 6.639452 5.148673 4.663677 5.376070 5.918428 44 H 10.974778 6.969642 4.762683 5.188529 7.113232 45 H 4.582565 6.843817 5.922718 7.083088 6.687652 46 H 4.600573 5.566147 4.424491 5.963715 3.823693 47 H 2.673619 8.956553 7.701462 9.117126 8.181570 48 H 2.675608 8.044564 6.640971 8.301180 6.083933 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136413 4.685592 2.431613 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505105 6.273835 4.788151 2.502344 4.298725 42 H 6.416387 7.182853 4.510511 5.360224 4.660056 43 H 6.816810 5.595016 6.660497 8.341607 9.345370 44 H 7.260886 8.336729 3.672706 4.689562 7.132963 45 H 7.995281 6.722480 7.465082 9.317527 11.187419 46 H 5.528215 4.943659 4.332804 5.999796 9.475942 47 H 9.728076 8.523247 8.816518 10.754361 13.287977 48 H 7.844797 7.220401 6.403097 8.068151 11.905883 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480482 7.601259 0.000000 44 H 5.831086 4.164493 9.289955 0.000000 45 H 11.663237 9.220849 2.266868 10.095206 0.000000 46 H 8.473805 7.927322 4.788891 7.359040 4.295808 47 H 13.209492 11.097339 4.713984 11.244229 2.455381 48 H 10.516991 10.071903 6.344092 8.886250 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707902443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1469 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2775 1967. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000414 -0.000001916 -0.000001030 2 9 0.000000178 -0.000001111 -0.000000303 3 9 -0.000000047 0.000000415 -0.000000040 4 8 -0.000000086 0.000000626 0.000000206 5 7 0.000000043 -0.000000268 0.000001301 6 7 0.000000258 -0.000000263 -0.000000709 7 7 -0.000000448 -0.000000154 0.000001262 8 7 -0.000000527 -0.000000826 0.000002026 9 7 -0.000000107 0.000001308 -0.000000062 10 6 -0.000000035 0.000000021 0.000000043 11 6 0.000000042 -0.000000183 -0.000000779 12 6 -0.000000003 -0.000000535 0.000000614 13 6 0.000000009 0.000000124 -0.000000024 14 6 0.000000034 0.000000467 -0.000001206 15 6 0.000000043 0.000000003 -0.000000524 16 6 0.000000018 -0.000000477 -0.000000088 17 6 -0.000000105 0.000000770 0.000000140 18 6 0.000000115 -0.000000717 -0.000000689 19 6 0.000000104 -0.000000358 -0.000000146 20 6 -0.000000166 0.000000883 0.000000142 21 6 0.000000067 -0.000000866 0.000001878 22 6 0.000000167 -0.000000701 -0.000000756 23 6 -0.000000026 0.000000331 -0.000000040 24 6 0.000000035 -0.000000144 -0.000000556 25 6 0.000000355 0.000000348 0.000002641 26 6 0.000000140 -0.000000420 -0.000000600 27 6 -0.000000064 0.000000603 -0.000000325 28 6 0.000000086 -0.000000072 -0.000000570 29 6 -0.000000056 0.000000992 -0.000000119 30 6 0.000000016 0.000000642 -0.000000313 31 6 -0.000000336 0.000000902 -0.000000034 32 1 0.000000150 -0.000000657 -0.000000947 33 1 -0.000000016 -0.000000615 0.000000601 34 1 0.000000109 -0.000001115 0.000000415 35 1 -0.000000008 0.000000915 -0.000001078 36 1 0.000000014 0.000000662 -0.000001244 37 1 0.000000112 0.000000304 -0.000001773 38 1 -0.000000160 0.000000662 0.000000819 39 1 -0.000000183 0.000001190 0.000000264 40 1 0.000000130 -0.000000804 -0.000000290 41 1 -0.000000208 0.000001415 0.000000231 42 1 0.000000031 -0.000001378 0.000001568 43 1 0.000000243 -0.000001529 -0.000000918 44 1 -0.000000308 0.000000453 0.000002628 45 1 0.000000203 -0.000000957 -0.000000845 46 1 -0.000000083 0.000000870 -0.000000210 47 1 0.000000080 -0.000000345 -0.000000586 48 1 -0.000000223 0.000001501 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002641 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000067 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 5.55D-11 DEPred=-1.05D-11 R=-5.30D+00 Trust test=-5.30D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.29087356D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19181 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 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2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00002 0.00002 0.00650 D2 3.12269 0.00000 0.00000 0.00001 0.00001 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000026 0.000004 NO Predicted change in Energy=-2.488546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730758 2.573131 2 9 0 -3.567916 -1.090233 1.752930 3 9 0 -7.014345 -1.105426 -1.411759 4 8 0 -0.869916 0.259125 -1.274023 5 7 0 -2.106311 2.040718 0.703487 6 7 0 1.543504 -1.027871 0.242233 7 7 0 -1.797465 2.734076 -0.414081 8 7 0 -3.462448 3.760848 0.708598 9 7 0 8.630860 0.988194 -1.660700 10 6 0 -1.555182 -0.221013 -0.146503 11 6 0 -0.890258 -1.574976 0.260689 12 6 0 -1.417051 0.802585 1.005379 13 6 0 -3.035682 -0.462138 -0.472677 14 6 0 -0.804278 -2.529799 -0.933120 15 6 0 0.472517 -1.397057 0.874956 16 6 0 -3.968319 -0.881653 0.476789 17 6 0 -3.517372 -0.273628 -1.770357 18 6 0 2.644714 -0.978641 1.067316 19 6 0 -5.305810 -1.104433 0.193776 20 6 0 -4.851173 -0.484628 -2.105998 21 6 0 -3.101099 2.664937 1.355270 22 6 0 2.396622 -1.327558 2.372468 23 6 0 -5.725533 -0.896828 -1.112147 24 6 0 3.938129 -0.566816 0.502323 25 6 0 -2.640850 3.753589 -0.366380 26 6 0 5.121912 -0.608977 1.254156 27 6 0 3.997757 -0.117111 -0.824974 28 6 0 6.328518 -0.209929 0.703455 29 6 0 5.199923 0.283623 -1.386356 30 6 0 6.375436 0.240837 -0.624071 31 6 0 7.618767 0.652825 -1.196240 32 1 0 -1.537149 -2.017063 1.025086 33 1 0 -0.355840 1.022714 1.147677 34 1 0 -1.831618 0.413287 1.935271 35 1 0 -0.144041 -2.117007 -1.697069 36 1 0 -1.793260 -2.690962 -1.369766 37 1 0 -0.407322 -3.496448 -0.612094 38 1 0 -1.048426 1.217799 -1.335568 39 1 0 -2.809544 0.040321 -2.529202 40 1 0 -5.992639 -1.428039 0.966595 41 1 0 -5.212715 -0.335073 -3.117053 42 1 0 -3.517954 2.295148 2.281814 43 1 0 3.079461 -1.364566 3.209118 44 1 0 -2.653870 4.514883 -1.134198 45 1 0 5.107758 -0.963786 2.279575 46 1 0 3.082844 -0.086523 -1.406087 47 1 0 7.238770 -0.247411 1.292417 48 1 0 5.236083 0.631657 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622016 4.273454 6.295632 0.000000 5 N 5.083353 3.611159 6.201716 2.934840 0.000000 6 N 2.562673 5.330357 8.716564 3.127296 4.790630 7 N 5.942576 4.738752 6.553852 2.779430 1.350959 8 N 7.164036 4.963340 6.386901 4.786864 2.190430 9 N 9.355745 12.836777 15.786629 9.536551 11.044638 10 C 3.867718 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365690 2.391585 3.840325 12 C 3.680115 2.961049 6.388487 2.406320 1.448858 13 C 5.016756 2.372994 4.138291 2.419280 2.917427 14 C 3.915046 4.113989 6.389278 2.810448 5.026270 15 C 1.751724 4.146092 7.833723 3.027073 4.300936 16 C 5.226469 1.353649 3.590956 3.737221 3.472566 17 C 6.256464 3.617036 3.612382 2.745760 3.669767 18 C 2.539318 6.251343 9.972929 4.400745 5.641023 19 C 6.530439 2.334832 2.344533 4.867328 4.515371 20 C 7.399081 4.111548 2.355137 4.134702 4.669565 21 C 5.965361 3.804912 6.097998 4.204675 1.343158 22 C 1.713465 6.001322 10.145739 5.146332 5.865764 23 C 7.491587 3.591850 1.339521 4.993941 5.002446 24 C 3.981113 7.627496 11.131509 5.191809 6.585967 25 C 7.083218 5.367824 6.620445 4.021356 2.089085 26 C 4.708440 8.717425 12.435526 6.561044 7.718247 27 C 4.974110 8.051829 11.071923 4.902799 6.652222 28 C 6.082935 9.990783 13.539130 7.479832 8.729934 29 C 6.292521 9.413692 12.293024 6.070928 7.799736 30 C 6.769716 10.309807 13.480323 7.274469 8.771660 31 C 8.195134 11.699476 14.739942 8.498164 10.005616 32 H 2.771163 2.347932 6.063742 3.303351 4.110104 33 H 3.289660 3.892082 7.444151 2.590747 2.073110 34 H 3.410944 2.304030 6.353720 3.353833 2.059436 35 H 4.378511 4.967864 6.950236 2.520291 5.186507 36 H 4.785719 3.932298 5.456686 3.092692 5.175439 37 H 3.819358 4.623047 7.071719 3.841415 5.939488 38 H 5.213691 4.605829 6.402762 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320669 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215845 41 H 8.354730 5.195418 2.597564 4.754970 5.467235 42 H 5.869579 3.426809 6.118099 4.878674 2.132741 43 H 2.448618 6.810533 11.104260 6.191324 6.690768 44 H 8.018341 6.370896 7.118894 4.616657 3.130239 45 H 4.440945 8.692563 12.672465 7.060888 7.972069 46 H 4.900067 7.430978 10.148469 3.970041 5.991894 47 H 6.784564 10.849280 14.532724 8.520211 9.639135 48 H 7.115455 9.891047 12.413442 6.222537 8.100037 6 7 8 9 10 6 N 0.000000 7 N 5.073960 0.000000 8 N 6.943261 2.255402 0.000000 9 N 7.610275 10.646696 12.631281 0.000000 10 C 3.225522 2.977054 4.497119 10.368723 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563404 2.426982 3.608746 10.397256 1.547147 13 C 4.669057 3.428177 4.405809 11.816220 1.535060 14 C 3.024784 5.381840 7.023770 10.095913 2.552081 15 C 1.297555 4.886788 6.489654 8.870035 2.556956 16 C 5.518749 4.310423 4.675730 12.915281 2.578404 17 C 5.498351 3.720732 4.735528 12.214080 2.547520 18 C 1.376899 5.975932 7.738789 6.866181 4.436945 19 C 6.849913 5.235659 5.228192 14.214392 3.868260 20 C 6.833827 4.748449 5.279638 13.569551 3.843523 21 C 6.037219 2.198828 1.322792 12.228916 3.601928 22 C 2.314201 6.469320 7.936564 7.777844 4.815227 23 C 7.395297 5.394485 5.489136 14.490004 4.333707 24 C 2.452437 6.680773 8.575533 5.396151 5.542294 25 C 6.382914 1.324001 1.353016 11.677933 4.126073 26 C 3.742255 7.863638 9.648017 4.833223 6.833444 27 C 2.826972 6.471685 8.546640 4.835884 5.595199 28 C 4.876281 8.714796 10.565515 3.510769 7.929394 29 C 4.212092 7.477532 9.566430 3.513262 6.886460 30 C 5.070273 8.547319 10.533302 2.592311 7.958397 31 C 6.465506 9.675165 11.665400 1.162981 9.275068 32 H 3.328931 4.971146 6.098458 10.937706 2.144467 33 H 2.938066 2.728761 4.164274 9.415357 2.158745 34 H 4.041628 3.302527 3.920522 11.078129 2.193749 35 H 2.791938 5.283264 7.165769 9.308194 2.826724 36 H 4.061823 5.508574 6.980805 11.058169 2.766533 37 H 3.260286 6.386794 7.984132 10.143979 3.501833 38 H 3.774995 1.925953 4.058721 9.687466 1.934129 39 H 5.269811 3.571324 4.975133 11.512410 2.705360 40 H 7.581443 6.068686 5.778666 15.052826 4.731482 41 H 7.577022 5.328196 5.871594 13.982724 4.713250 42 H 6.389107 3.228094 2.150899 12.839206 4.010020 43 H 3.357817 7.328769 8.678654 7.750395 5.835051 44 H 7.087639 2.103157 2.149015 11.834689 4.960984 45 H 4.105944 8.283240 9.911536 5.634557 7.129679 46 H 2.443903 5.723397 7.881308 5.656882 4.807903 47 H 5.843635 9.667211 11.442161 3.490778 8.910937 48 H 4.841596 7.608408 9.757180 3.495431 7.210182 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076750 0.000000 15 C 1.505368 2.902741 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488341 17 C 3.566565 3.643390 1.396974 3.626590 4.917213 18 C 3.674546 4.435599 5.908066 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854416 5.825693 20 C 4.741194 4.809447 2.442182 4.683559 6.169302 21 C 4.905384 2.535113 3.622743 6.123512 5.431503 22 C 3.914640 4.577177 6.193039 4.755844 2.439171 23 C 5.071928 5.092636 2.798781 5.188198 6.527988 24 C 4.938430 5.550341 7.042416 5.329561 3.583102 25 C 5.643704 3.476756 4.235510 6.570780 6.145171 26 C 6.169791 6.694209 8.339656 6.602534 4.730934 27 C 5.215047 5.789316 7.050703 5.375155 4.117686 28 C 7.360035 7.817301 9.441141 7.677040 5.977578 29 C 6.577039 7.055074 8.319625 6.646141 5.503324 30 C 7.541239 7.980823 9.438551 7.701962 6.306682 31 C 8.915674 9.301375 10.737038 9.008108 7.717562 32 H 1.094629 2.822273 2.628057 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141395 2.572128 34 H 2.764701 1.090007 2.830963 4.236136 3.116192 35 H 2.164129 4.177057 3.549552 1.090838 2.741128 36 H 2.172377 4.241193 2.704817 1.093033 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777044 3.746619 39 H 3.751844 3.874706 2.129061 3.629613 4.942294 40 H 5.153075 5.090500 3.427544 5.633993 6.465879 41 H 5.624068 5.718023 3.427586 5.387087 7.027504 42 H 5.095841 2.875903 3.927140 6.401558 5.615646 43 H 4.949361 5.456338 7.194787 5.796492 3.499361 44 H 6.491719 4.459671 5.035289 7.286217 6.982981 45 H 6.358116 6.878718 8.610583 6.908398 4.862729 46 H 4.558418 5.182156 6.200702 4.615519 3.706004 47 H 8.301084 8.723997 10.427178 8.651759 6.875910 48 H 7.039284 7.482033 8.566477 6.976511 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758232 1.391475 8.154894 2.424832 0.000000 21 C 3.755276 4.310219 6.809768 4.518625 4.996288 22 C 6.656194 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912755 7.799713 1.470285 9.264699 9.168529 25 C 4.894749 4.354069 7.237864 5.569216 5.086677 26 C 9.127484 9.159551 2.511588 10.493202 10.524663 27 C 8.107865 7.575976 2.480669 9.411111 8.948724 28 C 10.321214 10.152111 3.780705 11.679791 11.530567 29 C 9.427929 8.743524 3.760706 10.714194 10.106069 30 C 10.462560 9.972277 4.273898 11.786863 11.347210 31 C 11.807380 11.189349 5.703207 13.117348 12.554715 32 H 2.738681 3.843872 4.309070 3.965700 4.809864 33 H 4.138443 4.493407 3.607659 5.471461 5.750348 34 H 2.893014 4.128595 4.767426 4.172085 5.124043 35 H 4.569121 3.844839 4.088381 5.589675 4.998898 36 H 3.378498 2.996088 5.344813 4.159296 3.841976 37 H 4.550112 4.626074 4.298220 5.510567 5.572308 38 H 4.027171 2.917034 4.923158 5.084975 4.237063 39 H 3.350937 1.084173 6.612273 3.867353 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681440 4.797780 7.083161 4.371897 5.362604 43 H 7.574301 8.336877 2.219293 8.914748 9.587476 44 H 5.783222 4.907155 7.943579 6.353976 5.546859 45 H 9.253753 9.553592 2.745246 10.621334 10.892343 46 H 7.341414 6.612908 2.665625 8.600304 7.974772 47 H 11.254616 11.183733 4.657330 12.621728 12.560742 48 H 9.765438 8.823599 4.628496 10.997381 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065765 8.848586 0.000000 24 C 7.792463 2.540160 9.803152 0.000000 25 C 2.088318 7.661297 5.630081 7.918555 0.000000 26 C 8.851364 3.032192 11.106274 1.402987 9.050890 27 C 7.930133 3.775241 9.758729 1.402679 7.698294 28 C 9.879646 4.415258 12.209357 2.425239 9.864258 29 C 9.060581 4.958140 10.992463 2.425382 8.634740 30 C 9.979919 5.222075 12.164126 2.803843 9.679838 31 C 11.201533 6.627850 13.434242 4.233172 10.750031 32 H 4.947331 4.214904 4.833762 5.688160 6.037777 33 H 3.205688 3.820987 6.133926 4.623987 3.869279 34 H 2.649134 4.593441 5.115245 6.025273 4.136432 35 H 6.397496 4.862029 5.743172 4.889226 6.516801 36 H 6.149953 5.780856 4.329902 6.392616 6.577038 37 H 7.006399 4.633982 5.940661 5.357948 7.590261 38 H 3.680799 5.665398 5.137790 5.606106 3.147280 39 H 4.697099 7.280222 3.374801 7.422254 4.300536 40 H 5.026383 8.506837 2.162106 9.978847 6.313523 41 H 5.784519 9.435141 2.144341 9.843350 5.558584 42 H 1.081201 6.936456 5.155685 8.182334 3.147903 43 H 7.607428 1.080565 9.819370 2.949653 8.467683 44 H 3.133651 8.481645 6.222717 8.482707 1.081334 45 H 9.022599 2.737008 11.352024 2.164310 9.449636 46 H 7.310047 4.035907 8.850452 2.145745 6.970519 47 H 10.742375 5.077364 13.201395 3.408886 10.787331 48 H 9.372566 5.899549 11.143891 3.409092 8.716791 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810160 6.137404 8.076998 7.516405 8.392070 33 H 5.716601 4.913691 6.811563 6.150941 7.004321 34 H 7.061198 6.471621 8.276085 7.777697 8.598587 35 H 6.222070 4.681306 7.161947 5.866644 7.015293 36 H 7.683700 6.360612 8.741685 7.599542 8.710861 37 H 6.510976 5.556074 7.609430 6.806586 7.744240 38 H 6.936632 5.244679 7.785585 6.318001 7.521597 39 H 8.811548 7.019154 9.696230 8.094248 9.382622 40 H 11.148399 10.234073 12.384020 11.564584 12.581122 41 H 11.224394 9.493889 12.157796 10.573605 11.867261 42 H 9.172639 8.482749 10.282005 9.669699 10.513968 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613582 8.111419 10.314267 8.924640 10.002803 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320164 3.263550 0.000000 34 H 9.958590 2.611848 1.780344 0.000000 35 H 8.257360 3.059553 4.242085 4.737531 0.000000 36 H 9.989859 2.501009 4.711166 4.534435 1.776647 37 H 9.054049 2.479001 4.849976 4.878905 1.774639 38 H 8.686706 4.034336 2.585390 3.458181 3.474123 39 H 10.530984 4.299393 4.528266 4.585516 3.528657 40 H 13.938372 4.494636 6.149185 4.652194 6.463426 41 H 13.012010 5.787589 6.604600 6.125181 5.557257 42 H 11.782217 4.908983 3.592258 2.550533 6.832416 43 H 6.639454 5.148673 4.663683 5.376071 5.918429 44 H 10.974808 6.969640 4.762682 5.188528 7.113230 45 H 4.582564 6.843823 5.922691 7.083064 6.687675 46 H 4.600573 5.566141 4.424553 5.963759 3.823653 47 H 2.673619 8.956556 7.701446 9.117112 8.181584 48 H 2.675608 8.044559 6.641019 8.301216 6.083904 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136405 4.685585 2.431615 0.000000 40 H 4.968736 6.161683 6.061819 4.950633 0.000000 41 H 4.505097 6.273828 4.788152 2.502344 4.298725 42 H 6.416377 7.182848 4.510510 5.360220 4.660041 43 H 6.816811 5.595019 6.660498 8.341607 9.345369 44 H 7.260878 8.336725 3.672705 4.689560 7.132954 45 H 7.995303 6.722516 7.465063 9.317522 11.187414 46 H 5.528184 4.943609 4.332854 5.999810 9.475953 47 H 9.728090 8.523270 8.816506 10.754356 13.287973 48 H 7.844771 7.220362 6.403135 8.068161 11.905892 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480481 7.601268 0.000000 44 H 5.831079 4.164493 9.289962 0.000000 45 H 11.663234 9.220821 2.266862 10.095173 0.000000 46 H 8.473812 7.927390 4.788896 7.359127 4.295808 47 H 13.209489 11.097325 4.713982 11.244209 2.455380 48 H 10.516997 10.071966 6.344096 8.886333 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703856617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2429 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 360. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000003 -0.000000469 -0.000000796 2 9 0.000000147 -0.000001109 -0.000000287 3 9 -0.000000053 0.000000418 -0.000000037 4 8 -0.000000192 0.000000659 0.000000261 5 7 -0.000000262 -0.000000827 0.000001302 6 7 -0.000000161 0.000000281 -0.000000518 7 7 0.000000365 0.000000581 0.000002158 8 7 0.000000522 -0.000000092 0.000002720 9 7 -0.000000194 0.000001266 -0.000000024 10 6 0.000000091 -0.000000040 0.000000073 11 6 0.000000162 -0.000000186 -0.000000626 12 6 0.000000080 -0.000000707 0.000000552 13 6 -0.000000062 0.000000088 0.000000042 14 6 0.000000080 0.000000404 -0.000001315 15 6 0.000000242 -0.000001174 -0.000000953 16 6 0.000000108 -0.000000419 -0.000000162 17 6 -0.000000111 0.000000768 0.000000191 18 6 0.000000061 -0.000000074 -0.000000639 19 6 0.000000061 -0.000000360 -0.000000142 20 6 -0.000000098 0.000000891 0.000000139 21 6 -0.000000146 -0.000000937 0.000001433 22 6 0.000000334 -0.000001875 -0.000000910 23 6 -0.000000063 0.000000314 -0.000000068 24 6 0.000000097 -0.000000006 -0.000000506 25 6 -0.000001152 -0.000000371 0.000001641 26 6 0.000000120 -0.000000468 -0.000000661 27 6 -0.000000044 0.000000652 -0.000000286 28 6 0.000000044 -0.000000084 -0.000000495 29 6 -0.000000099 0.000000956 -0.000000189 30 6 -0.000000088 0.000000628 -0.000000283 31 6 -0.000000027 0.000001026 -0.000000176 32 1 0.000000170 -0.000000584 -0.000000893 33 1 0.000000074 -0.000000656 0.000000660 34 1 0.000000137 -0.000001163 0.000000355 35 1 -0.000000042 0.000000864 -0.000001064 36 1 0.000000039 0.000000609 -0.000001284 37 1 0.000000121 0.000000297 -0.000001798 38 1 -0.000000123 0.000000611 0.000000732 39 1 -0.000000179 0.000001234 0.000000281 40 1 0.000000123 -0.000000805 -0.000000302 41 1 -0.000000214 0.000001408 0.000000251 42 1 0.000000072 -0.000001416 0.000001441 43 1 0.000000357 -0.000001652 -0.000000872 44 1 -0.000000253 0.000000498 0.000002658 45 1 0.000000181 -0.000001034 -0.000000803 46 1 -0.000000133 0.000000894 -0.000000212 47 1 0.000000096 -0.000000370 -0.000000610 48 1 -0.000000191 0.000001533 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002720 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000101 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.91D-11 DEPred=-2.49D-11 R= 7.67D-01 Trust test= 7.67D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.98803348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414378D-03 Quartic linear search produced a step of -0.28593. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 0.00000 0.00000 2.65332 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 -0.00000 0.00000 0.00000 2.49972 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 -0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 0.00000 0.00000 1.56164 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.287001D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730783 2.573118 2 9 0 -3.567915 -1.090232 1.752930 3 9 0 -7.014352 -1.105408 -1.411750 4 8 0 -0.869920 0.259122 -1.274029 5 7 0 -2.106299 2.040713 0.703492 6 7 0 1.543499 -1.027864 0.242229 7 7 0 -1.797454 2.734077 -0.414073 8 7 0 -3.462430 3.760849 0.708616 9 7 0 8.630855 0.988207 -1.660693 10 6 0 -1.555182 -0.221017 -0.146508 11 6 0 -0.890260 -1.574982 0.260678 12 6 0 -1.417042 0.802577 1.005377 13 6 0 -3.035684 -0.462136 -0.472677 14 6 0 -0.804280 -2.529801 -0.933133 15 6 0 0.472515 -1.397067 0.874946 16 6 0 -3.968321 -0.881648 0.476791 17 6 0 -3.517377 -0.273622 -1.770356 18 6 0 2.644710 -0.978647 1.067311 19 6 0 -5.305813 -1.104423 0.193780 20 6 0 -4.851180 -0.484617 -2.105993 21 6 0 -3.101084 2.664933 1.355280 22 6 0 2.396622 -1.327593 2.372457 23 6 0 -5.725538 -0.896814 -1.112141 24 6 0 3.938125 -0.566814 0.502323 25 6 0 -2.640840 3.753589 -0.366368 26 6 0 5.121898 -0.608914 1.254177 27 6 0 3.997764 -0.117161 -0.824991 28 6 0 6.328503 -0.209864 0.703477 29 6 0 5.199930 0.283575 -1.386372 30 6 0 6.375432 0.240846 -0.624067 31 6 0 7.618764 0.652836 -1.196234 32 1 0 -1.537152 -2.017070 1.025074 33 1 0 -0.355830 1.022701 1.147670 34 1 0 -1.831605 0.413277 1.935269 35 1 0 -0.144039 -2.117010 -1.697079 36 1 0 -1.793262 -2.690959 -1.369783 37 1 0 -0.407329 -3.496453 -0.612109 38 1 0 -1.048427 1.217797 -1.335571 39 1 0 -2.809549 0.040326 -2.529202 40 1 0 -5.992641 -1.428028 0.966601 41 1 0 -5.212724 -0.335060 -3.117048 42 1 0 -3.517936 2.295141 2.281824 43 1 0 3.079463 -1.364624 3.209103 44 1 0 -2.653859 4.514886 -1.134183 45 1 0 5.107734 -0.963674 2.279612 46 1 0 3.082859 -0.086617 -1.406120 47 1 0 7.238747 -0.247300 1.292456 48 1 0 5.236098 0.631566 -2.413335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743742 4.679034 0.000000 4 O 4.622021 4.273455 6.295630 0.000000 5 N 5.083354 3.611157 6.201718 2.934841 0.000000 6 N 2.562673 5.330353 8.716563 3.127293 4.790611 7 N 5.942579 4.738752 6.553856 2.779433 1.350959 8 N 7.164037 4.963336 6.386905 4.786866 2.190430 9 N 9.355746 12.836773 15.786631 9.536551 11.044620 10 C 3.867719 2.900774 5.673228 1.404074 2.478235 11 C 2.835578 3.103488 6.365691 2.391585 3.840324 12 C 3.680115 2.961049 6.388488 2.406321 1.448858 13 C 5.016755 2.372994 4.138291 2.419280 2.917428 14 C 3.915042 4.113998 6.389285 2.810447 5.026271 15 C 1.751723 4.146092 7.833723 3.027076 4.300931 16 C 5.226467 1.353648 3.590956 3.737221 3.472566 17 C 6.256463 3.617036 3.612382 2.745758 3.669770 18 C 2.539318 6.251339 9.972928 4.400747 5.641010 19 C 6.530436 2.334832 2.344533 4.867327 4.515372 20 C 7.399079 4.111549 2.355137 4.134700 4.669569 21 C 5.965360 3.804907 6.097999 4.204674 1.343158 22 C 1.713465 6.001321 10.145739 5.146340 5.865767 23 C 7.491585 3.591850 1.339521 4.993939 5.002448 24 C 3.981114 7.627491 11.131510 5.191810 6.585949 25 C 7.083221 5.367820 6.620444 4.021356 2.089086 26 C 4.708441 8.717411 12.435523 6.561036 7.718200 27 C 4.974112 8.051834 11.071929 4.902812 6.652238 28 C 6.082935 9.990770 13.539128 7.479824 8.729891 29 C 6.292522 9.413695 12.293030 6.070938 7.799746 30 C 6.769717 10.309803 13.480325 7.274470 8.771642 31 C 8.195136 11.699471 14.739944 8.498165 10.005599 32 H 2.771160 2.347936 6.063742 3.303351 4.110103 33 H 3.289664 3.892084 7.444152 2.590747 2.073110 34 H 3.410940 2.304030 6.353723 3.353833 2.059437 35 H 4.378506 4.967873 6.950248 2.520293 5.186509 36 H 4.785716 3.932310 5.456695 3.092687 5.175441 37 H 3.819351 4.623052 7.071724 3.841416 5.939488 38 H 5.213696 4.605828 6.402761 0.977092 2.440095 39 H 6.464825 4.493321 4.499085 2.320666 3.866060 40 H 6.931583 2.571326 2.608549 5.840306 5.215846 41 H 8.354728 5.195418 2.597565 4.754968 5.467239 42 H 5.869577 3.426802 6.118100 4.878674 2.132741 43 H 2.448618 6.810533 11.104260 6.191337 6.690780 44 H 8.018345 6.370893 7.118894 4.616657 3.130240 45 H 4.440945 8.692543 12.672459 7.060875 7.972000 46 H 4.900069 7.430992 10.148480 3.970069 5.991941 47 H 6.784564 10.849263 14.532719 8.520199 9.639075 48 H 7.115457 9.891057 12.413452 6.222555 8.100068 6 7 8 9 10 6 N 0.000000 7 N 5.073943 0.000000 8 N 6.943242 2.255401 0.000000 9 N 7.610274 10.646678 12.631259 0.000000 10 C 3.225515 2.977056 4.497119 10.368720 0.000000 11 C 2.494566 4.454916 5.940353 10.045558 1.562416 12 C 3.563385 2.426982 3.608746 10.397242 1.547147 13 C 4.669053 3.428181 4.405811 11.816219 1.535061 14 C 3.024791 5.381843 7.023773 10.095916 2.552082 15 C 1.297555 4.886786 6.489649 8.870035 2.556955 16 C 5.518746 4.310425 4.675729 12.915279 2.578405 17 C 5.498349 3.720738 4.735533 12.214082 2.547520 18 C 1.376898 5.975922 7.738775 6.866182 4.436943 19 C 6.849912 5.235662 5.228192 14.214391 3.868260 20 C 6.833827 4.748455 5.279643 13.569553 3.843523 21 C 6.037200 2.198828 1.322792 12.228896 3.601927 22 C 2.314201 6.469326 7.936567 7.777846 4.815231 23 C 7.395296 5.394490 5.489139 14.490006 4.333707 24 C 2.452437 6.680758 8.575514 5.396151 5.542290 25 C 6.382897 1.324002 1.353016 11.677916 4.126073 26 C 3.742258 7.863592 9.647961 4.833224 6.833431 27 C 2.826969 6.471705 8.546660 4.835884 5.595207 28 C 4.876283 8.714751 10.565461 3.510769 7.929382 29 C 4.212089 7.477547 9.566445 3.513262 6.886466 30 C 5.070273 8.547302 10.533281 2.592311 7.958394 31 C 6.465506 9.675148 11.665378 1.162981 9.275065 32 H 3.328932 4.971147 6.098458 10.937706 2.144467 33 H 2.938042 2.728760 4.164275 9.415339 2.158744 34 H 4.041609 3.302527 3.920524 11.078112 2.193748 35 H 2.791942 5.283269 7.165774 9.308194 2.826728 36 H 4.061827 5.508577 6.980809 11.058170 2.766533 37 H 3.260300 6.386797 7.984133 10.143988 3.501833 38 H 3.774987 1.925956 4.058722 9.687462 1.934129 39 H 5.269809 3.571331 4.975139 11.512413 2.705359 40 H 7.581442 6.068688 5.778665 15.052824 4.731483 41 H 7.577023 5.328203 5.871601 13.982729 4.713250 42 H 6.389088 3.228093 2.150898 12.839184 4.010018 43 H 3.357817 7.328784 8.678668 7.750399 5.835058 44 H 7.087623 2.103157 2.149015 11.834671 4.960985 45 H 4.105950 8.283172 9.911451 5.634557 7.129661 46 H 2.443896 5.723454 7.881364 5.656882 4.807922 47 H 5.843638 9.667149 11.442085 3.490778 8.910920 48 H 4.841592 7.608446 9.757222 3.495431 7.210194 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076756 0.000000 15 C 1.505368 2.902735 3.872679 2.486452 0.000000 16 C 3.162575 3.102425 1.395454 3.836072 4.488341 17 C 3.566565 3.643391 1.396974 3.626594 4.917213 18 C 3.674546 4.435587 5.908065 4.278247 2.220476 19 C 4.441060 4.406572 2.451568 4.854425 5.825693 20 C 4.741194 4.809448 2.442182 4.683565 6.169302 21 C 4.905382 2.535113 3.622743 6.123513 5.431497 22 C 3.914639 4.577179 6.193041 4.755839 2.439170 23 C 5.071929 5.092637 2.798781 5.188205 6.527989 24 C 4.938430 5.550325 7.042414 5.329565 3.583102 25 C 5.643703 3.476757 4.235510 6.570782 6.145168 26 C 6.169794 6.694172 8.339647 6.602553 4.730936 27 C 5.215045 5.789326 7.050711 5.375142 4.117685 28 C 7.360038 7.817267 9.441133 7.677057 5.977579 29 C 6.577037 7.055079 8.319631 6.646130 5.503323 30 C 7.541239 7.980808 9.438550 7.701966 6.306682 31 C 8.915674 9.301360 10.737037 9.008111 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108483 33 H 2.796485 1.093103 3.465817 4.141392 2.572122 34 H 2.764698 1.090007 2.830964 4.236134 3.116183 35 H 2.164129 4.177056 3.549560 1.090838 2.741127 36 H 2.172377 4.241193 2.704823 1.093032 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718985 38 H 3.220658 2.405893 2.741524 3.777043 3.746620 39 H 3.751843 3.874706 2.129061 3.629614 4.942294 40 H 5.153079 5.090502 3.427545 5.634003 6.465880 41 H 5.624068 5.718024 3.427586 5.387092 7.027504 42 H 5.095838 2.875903 3.927139 6.401558 5.615639 43 H 4.949360 5.456348 7.194791 5.796484 3.499360 44 H 6.491719 4.459672 5.035289 7.286219 6.982979 45 H 6.358123 6.878665 8.610569 6.908430 4.862733 46 H 4.558412 5.182190 6.200718 4.615487 3.706001 47 H 8.301087 8.723952 10.427166 8.651782 6.875913 48 H 7.039280 7.482053 8.566488 6.976490 6.133504 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391475 8.154894 2.424832 0.000000 21 C 3.755273 4.310221 6.809754 4.518623 4.996290 22 C 6.656194 7.297200 1.373578 8.007743 8.561411 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799714 1.470285 9.264697 9.168531 25 C 4.894746 4.354070 7.237854 5.569213 5.086677 26 C 9.127474 9.159546 2.511588 10.493194 10.524660 27 C 8.107872 7.575984 2.480669 9.411117 8.948731 28 C 10.321205 10.152107 3.780705 11.679784 11.530565 29 C 9.427934 8.743532 3.760706 10.714199 10.106076 30 C 10.462558 9.972278 4.273899 11.786862 11.347212 31 C 11.807378 11.189351 5.703208 13.117347 12.554718 32 H 2.738682 3.843869 4.309069 3.965701 4.809863 33 H 4.138444 4.493407 3.607644 5.471462 5.750348 34 H 2.893016 4.128596 4.767411 4.172088 5.124045 35 H 4.569131 3.844848 4.088380 5.589686 4.998909 36 H 3.378509 2.996090 5.344814 4.159308 3.841981 37 H 4.550118 4.626075 4.298226 5.510572 5.572312 38 H 4.027171 2.917033 4.923156 5.084974 4.237062 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410834 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681437 4.797781 7.083145 4.371895 5.362605 43 H 7.574302 8.336882 2.219293 8.914748 9.587480 44 H 5.783220 4.907157 7.943571 6.353974 5.546861 45 H 9.253738 9.553584 2.745248 10.621322 10.892337 46 H 7.341428 6.612924 2.665624 8.600316 7.974786 47 H 11.254602 11.183725 4.657331 12.621717 12.560737 48 H 9.765448 8.823611 4.628496 10.997391 10.153497 21 22 23 24 25 21 C 0.000000 22 C 6.870202 0.000000 23 C 5.065765 8.848586 0.000000 24 C 7.792444 2.540160 9.803152 0.000000 25 C 2.088318 7.661305 5.630079 7.918541 0.000000 26 C 8.851311 3.032190 11.106269 1.402988 9.050840 27 C 7.930149 3.775244 9.758735 1.402679 7.698318 28 C 9.879596 4.415257 12.209353 2.425239 9.864211 29 C 9.060593 4.958143 10.992469 2.425383 8.634760 30 C 9.979898 5.222077 12.164127 2.803843 9.679822 31 C 11.201512 6.627851 13.434243 4.233172 10.750014 32 H 4.947329 4.214902 4.833761 5.688160 6.037777 33 H 3.205689 3.820991 6.133927 4.623968 3.869281 34 H 2.649135 4.593437 5.115248 6.025255 4.136433 35 H 6.397499 4.862022 5.743184 4.889228 6.516804 36 H 6.149955 5.780852 4.329912 6.392618 6.577038 37 H 7.006397 4.633975 5.940665 5.357958 7.590261 38 H 3.680799 5.665407 5.137789 5.606103 3.147281 39 H 4.697101 7.280225 3.374801 7.422255 4.300539 40 H 5.026381 8.506836 2.162106 9.978846 6.313519 41 H 5.784522 9.435143 2.144341 9.843353 5.558585 42 H 1.081200 6.936456 5.155685 8.182314 3.147902 43 H 7.607440 1.080565 9.819371 2.949654 8.467702 44 H 3.133651 8.481653 6.222717 8.482693 1.081334 45 H 9.022520 2.737003 11.352016 2.164311 9.449560 46 H 7.310096 4.035911 8.850464 2.145745 6.970581 47 H 10.742306 5.077362 13.201388 3.408886 10.787263 48 H 9.372600 5.899553 11.143901 3.409092 8.716837 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810164 6.137400 8.077001 7.516402 8.392070 33 H 5.716556 4.913701 6.811522 6.150946 7.004302 34 H 7.061159 6.471626 8.276049 7.777699 8.598570 35 H 6.222086 4.681289 7.161961 5.866631 7.015294 36 H 7.683717 6.360598 8.741699 7.599530 8.710863 37 H 6.511010 5.556057 7.609459 6.806574 7.744249 38 H 6.936611 5.244697 7.785565 6.318015 7.521593 39 H 8.811545 7.019163 9.696227 8.094256 9.382624 40 H 11.148391 10.234079 12.384012 11.564588 12.581121 41 H 11.224393 9.493897 12.157796 10.573614 11.867265 42 H 9.172586 8.482762 10.281955 9.669708 10.513947 43 H 2.926495 4.321268 4.262381 5.322718 5.304163 44 H 9.613531 8.111445 10.314218 8.924661 10.002787 45 H 1.085160 3.403995 2.131363 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148697 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320146 3.263550 0.000000 34 H 9.958573 2.611846 1.780343 0.000000 35 H 8.257361 3.059554 4.242080 4.737529 0.000000 36 H 9.989860 2.501012 4.711163 4.534437 1.776647 37 H 9.054058 2.479000 4.849972 4.878901 1.774639 38 H 8.686701 4.034335 2.585390 3.458180 3.474125 39 H 10.530987 4.299390 4.528266 4.585517 3.528664 40 H 13.938371 4.494639 6.149187 4.652197 6.463438 41 H 13.012015 5.787587 6.604601 6.125183 5.557268 42 H 11.782196 4.908981 3.592259 2.550535 6.832418 43 H 6.639457 5.148670 4.663696 5.376075 5.918419 44 H 10.974791 6.969640 4.762683 5.188529 7.113234 45 H 4.582563 6.843831 5.922627 7.083008 6.687704 46 H 4.600573 5.566135 4.424592 5.963785 3.823615 47 H 2.673619 8.956561 7.701393 9.117064 8.181606 48 H 2.675608 8.044554 6.641039 8.301231 6.083878 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979237 4.812333 0.000000 39 H 3.136401 4.685586 2.431614 0.000000 40 H 4.968750 6.161689 6.061818 4.950633 0.000000 41 H 4.505100 6.273830 4.788152 2.502344 4.298725 42 H 6.416380 7.182847 4.510509 5.360221 4.660039 43 H 6.816804 5.595005 6.660513 8.341612 9.345369 44 H 7.260878 8.336727 3.672706 4.689564 7.132951 45 H 7.995333 6.722570 7.465031 9.317515 11.187402 46 H 5.528153 4.943567 4.332897 5.999826 9.475964 47 H 9.728112 8.523312 8.816478 10.754350 13.287962 48 H 7.844749 7.220335 6.403163 8.068174 11.905901 41 42 43 44 45 41 H 0.000000 42 H 6.240038 0.000000 43 H 10.480485 7.601277 0.000000 44 H 5.831083 4.164493 9.289981 0.000000 45 H 11.663231 9.220742 2.266848 10.095095 0.000000 46 H 8.473825 7.927433 4.788904 7.359192 4.295809 47 H 13.209487 11.097256 4.713978 11.244138 2.455379 48 H 10.517008 10.071997 6.344104 8.886384 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483285 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705883752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3212 2898. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000483 -0.000001824 -0.000000863 2 9 0.000000265 -0.000001109 -0.000000184 3 9 -0.000000066 0.000000435 -0.000000083 4 8 -0.000000170 0.000000645 0.000000335 5 7 -0.000000264 -0.000000204 0.000001033 6 7 -0.000000052 -0.000000600 -0.000000558 7 7 -0.000000244 -0.000000065 0.000001393 8 7 -0.000000407 -0.000000918 0.000002276 9 7 -0.000000262 0.000001213 0.000000030 10 6 -0.000000019 0.000000035 -0.000000147 11 6 0.000000115 -0.000000158 -0.000000805 12 6 0.000000068 -0.000000583 0.000000497 13 6 0.000000007 0.000000027 0.000000377 14 6 -0.000000008 0.000000576 -0.000001110 15 6 0.000000107 0.000000000 -0.000000963 16 6 0.000000269 -0.000000407 -0.000000405 17 6 -0.000000189 0.000000793 0.000000042 18 6 0.000000357 -0.000000482 -0.000000543 19 6 -0.000000186 -0.000000355 -0.000000391 20 6 -0.000000028 0.000000904 0.000000079 21 6 0.000000008 -0.000000536 0.000001928 22 6 0.000000039 -0.000000736 -0.000000804 23 6 -0.000000042 0.000000241 0.000000262 24 6 0.000000018 -0.000000157 -0.000000560 25 6 0.000000349 -0.000000005 0.000002484 26 6 0.000000094 -0.000000508 -0.000000727 27 6 -0.000000068 0.000000697 -0.000000128 28 6 0.000000057 -0.000000014 -0.000000732 29 6 -0.000000049 0.000000989 -0.000000143 30 6 -0.000000102 0.000000525 -0.000000095 31 6 0.000000032 0.000001109 -0.000000254 32 1 0.000000091 -0.000000703 -0.000000893 33 1 0.000000033 -0.000000621 0.000000633 34 1 0.000000040 -0.000001101 0.000000457 35 1 -0.000000028 0.000000886 -0.000001053 36 1 -0.000000002 0.000000615 -0.000001271 37 1 0.000000159 0.000000272 -0.000001818 38 1 -0.000000094 0.000000749 0.000000718 39 1 -0.000000214 0.000001221 0.000000262 40 1 0.000000187 -0.000000790 -0.000000274 41 1 -0.000000193 0.000001414 0.000000256 42 1 0.000000015 -0.000001441 0.000001563 43 1 0.000000263 -0.000001508 -0.000000883 44 1 -0.000000334 0.000000461 0.000002662 45 1 0.000000207 -0.000001021 -0.000000809 46 1 -0.000000137 0.000000878 -0.000000237 47 1 0.000000083 -0.000000367 -0.000000601 48 1 -0.000000186 0.000001525 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002662 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000082 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= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.21758882D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Quartic linear search produced a step of -0.77090. Iteration 1 RMS(Cart)= 0.00006184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65332 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 -0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 -0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00156 D100 3.13815 0.00000 -0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00001 -3.13603 D102 0.01369 0.00000 0.00001 0.00001 0.00002 0.01370 D103 0.00482 -0.00000 0.00000 0.00000 0.00001 0.00483 D104 -3.12864 0.00000 0.00001 0.00001 0.00002 -3.12863 D105 3.13690 -0.00000 -0.00000 -0.00000 -0.00001 3.13690 D106 -0.00270 -0.00000 -0.00000 -0.00000 -0.00001 -0.00270 D107 -0.00397 -0.00000 -0.00000 -0.00000 -0.00001 -0.00398 D108 3.13962 -0.00000 -0.00000 -0.00000 -0.00001 3.13961 D109 -0.00239 0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 -0.00000 -0.00001 -0.00001 3.13119 D112 -0.00658 -0.00000 -0.00000 -0.00000 -0.00001 -0.00659 D113 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00001 3.13683 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.366452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730729 2.573143 2 9 0 -3.567918 -1.090231 1.752932 3 9 0 -7.014348 -1.105432 -1.411757 4 8 0 -0.869918 0.259110 -1.274028 5 7 0 -2.106305 2.040717 0.703473 6 7 0 1.543500 -1.027869 0.242237 7 7 0 -1.797454 2.734071 -0.414096 8 7 0 -3.462423 3.760862 0.708585 9 7 0 8.630853 0.988207 -1.660697 10 6 0 -1.555183 -0.221020 -0.146505 11 6 0 -0.890259 -1.574981 0.260695 12 6 0 -1.417050 0.802583 1.005372 13 6 0 -3.035683 -0.462145 -0.472677 14 6 0 -0.804278 -2.529813 -0.933107 15 6 0 0.472514 -1.397056 0.874961 16 6 0 -3.968321 -0.881655 0.476790 17 6 0 -3.517374 -0.273638 -1.770357 18 6 0 2.644710 -0.978634 1.067320 19 6 0 -5.305813 -1.104435 0.193778 20 6 0 -4.851175 -0.484639 -2.105997 21 6 0 -3.101084 2.664949 1.355258 22 6 0 2.396620 -1.327548 2.372473 23 6 0 -5.725535 -0.896834 -1.112146 24 6 0 3.938125 -0.566811 0.502325 25 6 0 -2.640835 3.753587 -0.366401 26 6 0 5.121918 -0.609028 1.254139 27 6 0 3.997742 -0.117049 -0.824953 28 6 0 6.328523 -0.209978 0.703438 29 6 0 5.199907 0.283687 -1.386335 30 6 0 6.375431 0.240846 -0.624068 31 6 0 7.618761 0.652837 -1.196237 32 1 0 -1.537151 -2.017063 1.025095 33 1 0 -0.355838 1.022708 1.147671 34 1 0 -1.831620 0.413290 1.935264 35 1 0 -0.144043 -2.117025 -1.697059 36 1 0 -1.793260 -2.690982 -1.369752 37 1 0 -0.407319 -3.496458 -0.612074 38 1 0 -1.048424 1.217784 -1.335578 39 1 0 -2.809545 0.040308 -2.529203 40 1 0 -5.992641 -1.428037 0.966599 41 1 0 -5.212717 -0.335087 -3.117054 42 1 0 -3.517939 2.295166 2.281804 43 1 0 3.079459 -1.364548 3.209123 44 1 0 -2.653850 4.514879 -1.134221 45 1 0 5.107771 -0.963889 2.279540 46 1 0 3.082821 -0.086420 -1.406052 47 1 0 7.238784 -0.247505 1.292385 48 1 0 5.236060 0.631765 -2.413269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083334 3.611165 6.201720 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127293 4.790619 7 N 5.942556 4.738759 6.553860 2.779431 1.350959 8 N 7.164014 4.963355 6.386927 4.786868 2.190430 9 N 9.355744 12.836775 15.786627 9.536547 11.044620 10 C 3.867711 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103484 6.365692 2.391585 3.840324 12 C 3.680097 2.961051 6.388487 2.406321 1.448859 13 C 5.016751 2.372994 4.138292 2.419280 2.917429 14 C 3.915051 4.113990 6.389283 2.810450 5.026272 15 C 1.751724 4.146091 7.833724 3.027072 4.300930 16 C 5.226465 1.353649 3.590956 3.737220 3.472571 17 C 6.256460 3.617036 3.612382 2.745758 3.669768 18 C 2.539318 6.251342 9.972928 4.400742 5.641011 19 C 6.530436 2.334832 2.344533 4.867327 4.515376 20 C 7.399078 4.111548 2.355137 4.134700 4.669567 21 C 5.965340 3.804925 6.098014 4.204677 1.343158 22 C 1.713465 6.001322 10.145740 5.146331 5.865757 23 C 7.491585 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627494 11.131508 5.191806 6.585954 25 C 7.083197 5.367833 6.620456 4.021356 2.089085 26 C 4.708441 8.717431 12.435528 6.561051 7.718263 27 C 4.974109 8.051819 11.071917 4.902782 6.652174 28 C 6.082935 9.990788 13.539132 7.479837 8.729946 29 C 6.292519 9.413682 12.293019 6.070913 7.799691 30 C 6.769716 10.309805 13.480322 7.274466 8.771644 31 C 8.195134 11.699474 14.739940 8.498161 10.005600 32 H 2.771164 2.347931 6.063745 3.303352 4.110103 33 H 3.289637 3.892083 7.444152 2.590750 2.073110 34 H 3.410928 2.304030 6.353718 3.353833 2.059437 35 H 4.378516 4.967864 6.950238 2.520292 5.186506 36 H 4.785723 3.932299 5.456692 3.092696 5.175445 37 H 3.819366 4.623048 7.071727 3.841416 5.939489 38 H 5.213681 4.605831 6.402763 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320667 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215851 41 H 8.354728 5.195418 2.597564 4.754968 5.467236 42 H 5.869558 3.426823 6.118115 4.878676 2.132741 43 H 2.448619 6.810534 11.104261 6.191324 6.690759 44 H 8.018321 6.370905 7.118908 4.616657 3.130240 45 H 4.440945 8.692575 12.672469 7.060902 7.972110 46 H 4.900066 7.430959 10.148460 3.970008 5.991814 47 H 6.784565 10.849290 14.532728 8.520221 9.639163 48 H 7.115454 9.891033 12.413434 6.222516 8.099972 6 7 8 9 10 6 N 0.000000 7 N 5.073947 0.000000 8 N 6.943248 2.255401 0.000000 9 N 7.610276 10.646673 12.631249 0.000000 10 C 3.225517 2.977056 4.497125 10.368719 0.000000 11 C 2.494565 4.454916 5.940358 10.045559 1.562417 12 C 3.563395 2.426982 3.608746 10.397247 1.547147 13 C 4.669054 3.428183 4.405823 11.816217 1.535060 14 C 3.024785 5.381843 7.023779 10.095917 2.552082 15 C 1.297555 4.886782 6.489648 8.870035 2.556954 16 C 5.518747 4.310431 4.675749 12.915279 2.578405 17 C 5.498349 3.720737 4.735543 12.214078 2.547520 18 C 1.376899 5.975918 7.738772 6.866181 4.436942 19 C 6.849912 5.235668 5.228215 14.214390 3.868260 20 C 6.833825 4.748456 5.279658 13.569548 3.843523 21 C 6.037208 2.198828 1.322792 12.228892 3.601933 22 C 2.314201 6.469310 7.936550 7.777843 4.815226 23 C 7.395295 5.394494 5.489160 14.490002 4.333708 24 C 2.452437 6.680757 8.575512 5.396151 5.542291 25 C 6.382901 1.324001 1.353016 11.677906 4.126075 26 C 3.742252 7.863653 9.648030 4.833224 6.833450 27 C 2.826975 6.471629 8.546578 4.835885 5.595183 28 C 4.876280 8.714804 10.565521 3.510769 7.929398 29 C 4.212095 7.477479 9.566368 3.513262 6.886447 30 C 5.070274 8.547298 10.533273 2.592311 7.958393 31 C 6.465507 9.675143 11.665368 1.162981 9.275065 32 H 3.328931 4.971146 6.098464 10.937707 2.144467 33 H 2.938054 2.728761 4.164271 9.415346 2.158745 34 H 4.041622 3.302527 3.920523 11.078122 2.193747 35 H 2.791940 5.283266 7.165775 9.308200 2.826724 36 H 4.061825 5.508584 6.980823 11.058174 2.766536 37 H 3.260288 6.386796 7.984141 10.143983 3.501834 38 H 3.774987 1.925954 4.058724 9.687457 1.934130 39 H 5.269809 3.571326 4.975143 11.512408 2.705359 40 H 7.581442 6.068695 5.778690 15.052824 4.731482 41 H 7.577021 5.328201 5.871613 13.982722 4.713250 42 H 6.389097 3.228093 2.150899 12.839182 4.010024 43 H 3.357817 7.328757 8.678637 7.750392 5.835050 44 H 7.087625 2.103157 2.149015 11.834657 4.960987 45 H 4.105938 8.283279 9.911579 5.634558 7.129692 46 H 2.443910 5.723306 7.881211 5.656883 4.807875 47 H 5.843632 9.667237 11.442187 3.490778 8.910946 48 H 4.841600 7.608331 9.757091 3.495431 7.210162 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902735 3.872678 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836066 4.488341 17 C 3.566567 3.643389 1.396974 3.626596 4.917213 18 C 3.674545 4.435591 5.908064 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854419 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169302 21 C 4.905387 2.535113 3.622753 6.123518 5.431498 22 C 3.914640 4.577172 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938429 5.550333 7.042413 5.329561 3.583102 25 C 5.643705 3.476757 4.235516 6.570784 6.145165 26 C 6.169787 6.694224 8.339660 6.602519 4.730932 27 C 5.215050 5.789281 7.050692 5.375176 4.117688 28 C 7.360033 7.817311 9.441144 7.677028 5.977576 29 C 6.577042 7.055043 8.319615 6.646159 5.503326 30 C 7.541239 7.980813 9.438548 7.701965 6.306682 31 C 8.915675 9.301365 10.737035 9.008112 7.717562 32 H 1.094629 2.822271 2.628058 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141393 2.572119 34 H 2.764699 1.090007 2.830960 4.236134 3.116188 35 H 2.164129 4.177055 3.549553 1.090838 2.741129 36 H 2.172378 4.241196 2.704824 1.093033 3.441906 37 H 2.164955 4.702918 4.016813 1.093180 2.718983 38 H 3.220659 2.405894 2.741526 3.777046 3.746616 39 H 3.751847 3.874704 2.129061 3.629620 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624070 5.718022 3.427586 5.387094 7.027504 42 H 5.095844 2.875903 3.927149 6.401564 5.615642 43 H 4.949361 5.456333 7.194786 5.796492 3.499361 44 H 6.491721 4.459672 5.035296 7.286222 6.982975 45 H 6.358108 6.878751 8.610592 6.908367 4.862724 46 H 4.558424 5.182097 6.200682 4.615559 3.706007 47 H 8.301079 8.724020 10.427185 8.651739 6.875908 48 H 7.039290 7.481989 8.566462 6.976541 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755290 4.310228 6.809754 4.518641 4.996300 22 C 6.656193 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912754 7.799711 1.470285 9.264698 9.168527 25 C 4.894758 4.354074 7.237849 5.569226 5.086684 26 C 9.127489 9.159554 2.511587 10.493206 10.524665 27 C 8.107855 7.575967 2.480669 9.411104 8.948716 28 C 10.321218 10.152113 3.780704 11.679794 11.530569 29 C 9.427920 8.743516 3.760706 10.714186 10.106062 30 C 10.462557 9.972274 4.273898 11.786861 11.347207 31 C 11.807378 11.189346 5.703207 13.117346 12.554713 32 H 2.738682 3.843874 4.309069 3.965702 4.809867 33 H 4.138443 4.493407 3.607647 5.471462 5.750348 34 H 2.893012 4.128591 4.767421 4.172084 5.124040 35 H 4.569121 3.844842 4.088382 5.589676 4.998901 36 H 3.378502 2.996098 5.344814 4.159301 3.841985 37 H 4.550116 4.626081 4.298219 5.510573 5.572317 38 H 4.027173 2.917034 4.923151 5.084977 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150098 40 H 2.153211 3.866589 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681455 4.797788 7.083148 4.371914 5.362615 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783232 4.907162 7.943563 6.353989 5.546870 45 H 9.253763 9.553598 2.745244 10.621341 10.892347 46 H 7.341397 6.612892 2.665625 8.600290 7.974760 47 H 11.254623 11.183738 4.657329 12.621734 12.560746 48 H 9.765424 8.823587 4.628496 10.997371 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065780 8.848587 0.000000 24 C 7.792446 2.540160 9.803150 0.000000 25 C 2.088318 7.661287 5.630091 7.918538 0.000000 26 C 8.851379 3.032193 11.106277 1.402987 9.050906 27 C 7.930079 3.775239 9.758722 1.402678 7.698233 28 C 9.879654 4.415258 12.209359 2.425239 9.864269 29 C 9.060529 4.958138 10.992456 2.425382 8.634681 30 C 9.979896 5.222074 12.164124 2.803842 9.679814 31 C 11.201509 6.627849 13.434240 4.233171 10.750005 32 H 4.947335 4.214903 4.833764 5.688160 6.037779 33 H 3.205686 3.820978 6.133927 4.623977 3.869280 34 H 2.649135 4.593439 5.115243 6.025268 4.136433 35 H 6.397500 4.862030 5.743174 4.889228 6.516802 36 H 6.149965 5.780856 4.329909 6.392617 6.577048 37 H 7.006404 4.633980 5.940668 5.357948 7.590264 38 H 3.680801 5.665394 5.137791 5.606098 3.147280 39 H 4.697103 7.280221 3.374801 7.422251 4.300537 40 H 5.026400 8.506837 2.162106 9.978846 6.313535 41 H 5.784529 9.435141 2.144341 9.843348 5.558590 42 H 1.081200 6.936446 5.155700 8.182319 3.147902 43 H 7.607415 1.080566 9.819371 2.949652 8.467670 44 H 3.133651 8.481633 6.222730 8.482687 1.081334 45 H 9.022641 2.737010 11.352029 2.164309 9.449682 46 H 7.309962 4.035904 8.850440 2.145746 6.970421 47 H 10.742402 5.077365 13.201400 3.408886 10.787362 48 H 9.372491 5.899547 11.143882 3.409092 8.716704 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810156 6.137407 8.076995 7.516409 8.392070 33 H 5.716618 4.913649 6.811575 6.150906 7.004310 34 H 7.061215 6.471592 8.276098 7.777672 8.598581 35 H 6.222055 4.681330 7.161936 5.866666 7.015297 36 H 7.683686 6.360632 8.741674 7.599560 8.710865 37 H 6.510950 5.556103 7.609409 6.806612 7.744242 38 H 6.936642 5.244646 7.785592 6.317971 7.521587 39 H 8.811551 7.019144 9.696232 8.094239 9.382619 40 H 11.148403 10.234066 12.384023 11.564577 12.581121 41 H 11.224395 9.493883 12.157797 10.573600 11.867259 42 H 9.172654 8.482699 10.282014 9.669650 10.513947 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613597 8.111354 10.314276 8.924575 10.002775 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320153 3.263545 0.000000 34 H 9.958583 2.611844 1.780343 0.000000 35 H 8.257365 3.059554 4.242084 4.737529 0.000000 36 H 9.989864 2.501010 4.711167 4.534435 1.776647 37 H 9.054052 2.479003 4.849971 4.878903 1.774639 38 H 8.686696 4.034336 2.585393 3.458181 3.474123 39 H 10.530981 4.299395 4.528266 4.585512 3.528662 40 H 13.938371 4.494637 6.149186 4.652193 6.463427 41 H 13.012008 5.787592 6.604601 6.125177 5.557261 42 H 11.782195 4.908987 3.592254 2.550534 6.832420 43 H 6.639451 5.148674 4.663673 5.376069 5.918430 44 H 10.974778 6.969643 4.762683 5.188529 7.113232 45 H 4.582565 6.843815 5.922729 7.083099 6.687646 46 H 4.600573 5.566148 4.424483 5.963710 3.823702 47 H 2.673619 8.956551 7.701472 9.117136 8.181565 48 H 2.675608 8.044565 6.640968 8.301178 6.083938 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979247 4.812334 0.000000 39 H 3.136417 4.685594 2.431613 0.000000 40 H 4.968739 6.161688 6.061821 4.950633 0.000000 41 H 4.505107 6.273837 4.788152 2.502343 4.298725 42 H 6.416389 7.182855 4.510511 5.360224 4.660060 43 H 6.816811 5.595017 6.660493 8.341606 9.345371 44 H 7.260890 8.336729 3.672706 4.689563 7.132967 45 H 7.995275 6.722467 7.465087 9.317528 11.187422 46 H 5.528221 4.943667 4.332794 5.999793 9.475940 47 H 9.728071 8.523236 8.816523 10.754362 13.287980 48 H 7.844802 7.220405 6.403091 8.068149 11.905881 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480481 7.601256 0.000000 44 H 5.831089 4.164493 9.289947 0.000000 45 H 11.663237 9.220863 2.266871 10.095217 0.000000 46 H 8.473802 7.927312 4.788890 7.359024 4.295808 47 H 13.209492 11.097352 4.713985 11.244239 2.455381 48 H 10.516989 10.071897 6.344091 8.886237 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707950496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2527 974. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3338. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000467 -0.000002181 -0.000001170 2 9 0.000000171 -0.000001111 -0.000000306 3 9 -0.000000063 0.000000410 -0.000000036 4 8 -0.000000006 0.000000579 0.000000196 5 7 0.000000112 -0.000000242 0.000001492 6 7 0.000000291 -0.000000334 -0.000000774 7 7 -0.000000624 -0.000000359 0.000000973 8 7 -0.000000757 -0.000001075 0.000001884 9 7 -0.000000144 0.000001303 -0.000000047 10 6 -0.000000117 -0.000000010 0.000000064 11 6 0.000000026 -0.000000208 -0.000000807 12 6 -0.000000015 -0.000000498 0.000000596 13 6 -0.000000001 0.000000156 -0.000000156 14 6 0.000000048 0.000000472 -0.000001202 15 6 -0.000000015 0.000000186 -0.000000355 16 6 -0.000000039 -0.000000496 -0.000000060 17 6 -0.000000065 0.000000765 0.000000202 18 6 0.000000102 -0.000000871 -0.000000764 19 6 0.000000189 -0.000000359 -0.000000065 20 6 -0.000000193 0.000000883 0.000000148 21 6 0.000000104 -0.000000811 0.000001896 22 6 0.000000165 -0.000000477 -0.000000638 23 6 -0.000000015 0.000000351 -0.000000107 24 6 0.000000065 -0.000000154 -0.000000546 25 6 0.000000622 0.000000683 0.000002907 26 6 0.000000114 -0.000000414 -0.000000546 27 6 -0.000000115 0.000000570 -0.000000360 28 6 0.000000054 -0.000000155 -0.000000326 29 6 -0.000000239 0.000000994 -0.000000209 30 6 -0.000000063 0.000000635 -0.000000312 31 6 -0.000000047 0.000000977 -0.000000161 32 1 0.000000177 -0.000000646 -0.000000969 33 1 -0.000000001 -0.000000610 0.000000589 34 1 0.000000105 -0.000001101 0.000000429 35 1 -0.000000015 0.000000913 -0.000001070 36 1 0.000000033 0.000000686 -0.000001221 37 1 0.000000091 0.000000328 -0.000001767 38 1 -0.000000197 0.000000704 0.000000848 39 1 -0.000000188 0.000001181 0.000000266 40 1 0.000000112 -0.000000810 -0.000000289 41 1 -0.000000214 0.000001417 0.000000218 42 1 0.000000063 -0.000001341 0.000001549 43 1 0.000000232 -0.000001502 -0.000000915 44 1 -0.000000309 0.000000445 0.000002608 45 1 0.000000223 -0.000000935 -0.000000881 46 1 -0.000000057 0.000000881 -0.000000205 47 1 0.000000143 -0.000000349 -0.000000576 48 1 -0.000000212 0.000001528 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000100 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= -5.46D-12 DEPred=-2.37D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.94409577D-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: 0.65797 0.34203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 0.00000 2.19772 R16 2.95254 0.00000 -0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 -0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 -0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 -0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 -0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 -0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 0.00000 -0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 -0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 -0.00000 0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.105609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743406 -1.730750 2.573134 2 9 0 -3.567916 -1.090235 1.752929 3 9 0 -7.014344 -1.105430 -1.411762 4 8 0 -0.869915 0.259126 -1.274021 5 7 0 -2.106314 2.040719 0.703486 6 7 0 1.543505 -1.027872 0.242234 7 7 0 -1.797468 2.734077 -0.414082 8 7 0 -3.462452 3.760848 0.708595 9 7 0 8.630861 0.988188 -1.660703 10 6 0 -1.555182 -0.221012 -0.146502 11 6 0 -0.890257 -1.574975 0.260691 12 6 0 -1.417054 0.802587 1.005380 13 6 0 -3.035681 -0.462139 -0.472677 14 6 0 -0.804277 -2.529798 -0.933117 15 6 0 0.472518 -1.397054 0.874958 16 6 0 -3.968319 -0.881655 0.476788 17 6 0 -3.517371 -0.273628 -1.770357 18 6 0 2.644715 -0.978638 1.067317 19 6 0 -5.305810 -1.104437 0.193774 20 6 0 -4.851172 -0.484630 -2.105999 21 6 0 -3.101103 2.664938 1.355268 22 6 0 2.396622 -1.327550 2.372470 23 6 0 -5.725532 -0.896831 -1.112149 24 6 0 3.938130 -0.566816 0.502323 25 6 0 -2.640853 3.753589 -0.366382 26 6 0 5.121916 -0.608989 1.254152 27 6 0 3.997756 -0.117101 -0.824970 28 6 0 6.328522 -0.209942 0.703450 29 6 0 5.199922 0.283632 -1.386353 30 6 0 6.375438 0.240834 -0.624072 31 6 0 7.618769 0.652821 -1.196242 32 1 0 -1.537148 -2.017061 1.025088 33 1 0 -0.355843 1.022717 1.147679 34 1 0 -1.831621 0.413289 1.935271 35 1 0 -0.144041 -2.117006 -1.697067 36 1 0 -1.793259 -2.690963 -1.369762 37 1 0 -0.407319 -3.496446 -0.612090 38 1 0 -1.048426 1.217800 -1.335567 39 1 0 -2.809543 0.040322 -2.529202 40 1 0 -5.992638 -1.428044 0.966593 41 1 0 -5.212714 -0.335075 -3.117054 42 1 0 -3.517959 2.295149 2.281811 43 1 0 3.079461 -1.364552 3.209121 44 1 0 -2.653872 4.514883 -1.134200 45 1 0 5.107762 -0.963808 2.279567 46 1 0 3.082841 -0.086504 -1.406081 47 1 0 7.238776 -0.247435 1.292409 48 1 0 5.236080 0.631674 -2.413299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622015 4.273454 6.295632 0.000000 5 N 5.083352 3.611160 6.201716 2.934840 0.000000 6 N 2.562673 5.330357 8.716564 3.127297 4.790634 7 N 5.942574 4.738753 6.553852 2.779429 1.350959 8 N 7.164035 4.963342 6.386902 4.786864 2.190429 9 N 9.355745 12.836779 15.786629 9.536552 11.044644 10 C 3.867717 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680114 2.961049 6.388486 2.406320 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917426 14 C 3.915047 4.113986 6.389276 2.810449 5.026270 15 C 1.751724 4.146091 7.833723 3.027073 4.300937 16 C 5.226469 1.353649 3.590956 3.737220 3.472566 17 C 6.256464 3.617036 3.612382 2.745760 3.669766 18 C 2.539318 6.251343 9.972929 4.400744 5.641025 19 C 6.530439 2.334833 2.344533 4.867328 4.515371 20 C 7.399081 4.111548 2.355137 4.134702 4.669564 21 C 5.965360 3.804914 6.097998 4.204675 1.343158 22 C 1.713465 6.001322 10.145740 5.146330 5.865763 23 C 7.491588 3.591850 1.339521 4.993941 5.002445 24 C 3.981113 7.627497 11.131509 5.191809 6.585971 25 C 7.083216 5.367826 6.620446 4.021356 2.089085 26 C 4.708441 8.717428 12.435527 6.561046 7.718257 27 C 4.974110 8.051828 11.071922 4.902797 6.652220 28 C 6.082935 9.990785 13.539131 7.479834 8.729945 29 C 6.292520 9.413691 12.293023 6.070926 7.799735 30 C 6.769716 10.309809 13.480323 7.274470 8.771665 31 C 8.195135 11.699477 14.739942 8.498165 10.005622 32 H 2.771164 2.347930 6.063743 3.303352 4.110104 33 H 3.289658 3.892082 7.444150 2.590747 2.073110 34 H 3.410944 2.304030 6.353720 3.353833 2.059436 35 H 4.378513 4.967861 6.950233 2.520291 5.186506 36 H 4.785719 3.932294 5.456684 3.092694 5.175439 37 H 3.819359 4.623045 7.071719 3.841415 5.939488 38 H 5.213689 4.605829 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320670 3.866055 40 H 6.931586 2.571326 2.608550 5.840306 5.215846 41 H 8.354730 5.195418 2.597564 4.754970 5.467233 42 H 5.869579 3.426811 6.118098 4.878674 2.132741 43 H 2.448618 6.810533 11.104260 6.191322 6.690765 44 H 8.018339 6.370898 7.118896 4.616656 3.130239 45 H 4.440945 8.692567 12.672467 7.060891 7.972083 46 H 4.900067 7.430975 10.148467 3.970036 5.991885 47 H 6.784565 10.849284 14.532725 8.520214 9.639149 48 H 7.115455 9.891045 12.413440 6.222534 8.100032 6 7 8 9 10 6 N 0.000000 7 N 5.073963 0.000000 8 N 6.943265 2.255402 0.000000 9 N 7.610275 10.646701 12.631288 0.000000 10 C 3.225523 2.977054 4.497119 10.368725 0.000000 11 C 2.494566 4.454915 5.940354 10.045559 1.562417 12 C 3.563408 2.426982 3.608746 10.397261 1.547147 13 C 4.669057 3.428177 4.405809 11.816221 1.535060 14 C 3.024782 5.381840 7.023770 10.095912 2.552081 15 C 1.297555 4.886788 6.489655 8.870036 2.556956 16 C 5.518749 4.310424 4.675732 12.915283 2.578404 17 C 5.498352 3.720731 4.735527 12.214081 2.547520 18 C 1.376899 5.975934 7.738792 6.866182 4.436946 19 C 6.849914 5.235660 5.228193 14.214393 3.868259 20 C 6.833827 4.748448 5.279637 13.569551 3.843523 21 C 6.037224 2.198828 1.322792 12.228923 3.601929 22 C 2.314201 6.469318 7.936563 7.777844 4.815227 23 C 7.395297 5.394486 5.489136 14.490005 4.333707 24 C 2.452437 6.680777 8.575537 5.396151 5.542295 25 C 6.382917 1.324001 1.353016 11.677939 4.126073 26 C 3.742254 7.863648 9.648030 4.833224 6.833447 27 C 2.826973 6.471681 8.546637 4.835885 5.595198 28 C 4.876281 8.714805 10.565527 3.510769 7.929397 29 C 4.212092 7.477529 9.566429 3.513263 6.886460 30 C 5.070274 8.547323 10.533308 2.592311 7.958399 31 C 6.465507 9.675170 11.665406 1.162981 9.275070 32 H 3.328931 4.971145 6.098458 10.937707 2.144468 33 H 2.938072 2.728760 4.164274 9.415363 2.158745 34 H 4.041632 3.302526 3.920522 11.078135 2.193749 35 H 2.791937 5.283264 7.165768 9.308194 2.826724 36 H 4.061822 5.508575 6.980805 11.058169 2.766533 37 H 3.260283 6.386794 7.984132 10.143976 3.501833 38 H 3.774997 1.925953 4.058721 9.687468 1.934130 39 H 5.269812 3.571322 4.975131 11.512411 2.705361 40 H 7.581443 6.068687 5.778668 15.052826 4.731481 41 H 7.577022 5.328194 5.871592 13.982724 4.713250 42 H 6.389112 3.228094 2.150899 12.839213 4.010020 43 H 3.357817 7.328765 8.678651 7.750395 5.835050 44 H 7.087642 2.103157 2.149015 11.834694 4.960984 45 H 4.105943 8.283254 9.911554 5.634558 7.129684 46 H 2.443905 5.723386 7.881296 5.656883 4.807899 47 H 5.843634 9.667224 11.442178 3.490778 8.910941 48 H 4.841597 7.608401 9.757173 3.495432 7.210180 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076749 0.000000 15 C 1.505368 2.902742 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836062 4.488341 17 C 3.566565 3.643390 1.396974 3.626590 4.917214 18 C 3.674546 4.435602 5.908067 4.278244 2.220476 19 C 4.441057 4.406571 2.451568 4.854414 5.825693 20 C 4.741194 4.809446 2.442182 4.683559 6.169302 21 C 4.905384 2.535113 3.622744 6.123512 5.431505 22 C 3.914640 4.577176 6.193038 4.755845 2.439171 23 C 5.071928 5.092635 2.798781 5.188197 6.527988 24 C 4.938430 5.550344 7.042416 5.329560 3.583102 25 C 5.643704 3.476756 4.235511 6.570780 6.145171 26 C 6.169790 6.694218 8.339658 6.602530 4.730934 27 C 5.215048 5.789315 7.050702 5.375158 4.117686 28 C 7.360035 7.817309 9.441143 7.677037 5.977578 29 C 6.577040 7.055074 8.319624 6.646143 5.503325 30 C 7.541239 7.980827 9.438551 7.701961 6.306682 31 C 8.915675 9.301380 10.737039 9.008107 7.717562 32 H 1.094629 2.822273 2.628057 2.152804 2.108484 33 H 2.796488 1.093103 3.465816 4.141396 2.572129 34 H 2.764702 1.090007 2.830962 4.236136 3.116193 35 H 2.164129 4.177057 3.549549 1.090838 2.741129 36 H 2.172377 4.241193 2.704817 1.093033 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777044 3.746618 39 H 3.751846 3.874705 2.129061 3.629614 4.942295 40 H 5.153074 5.090500 3.427544 5.633990 6.465879 41 H 5.624068 5.718022 3.427586 5.387087 7.027504 42 H 5.095841 2.875903 3.927140 6.401558 5.615648 43 H 4.949361 5.456336 7.194786 5.796494 3.499361 44 H 6.491720 4.459671 5.035289 7.286218 6.982981 45 H 6.358115 6.878730 8.610586 6.908391 4.862728 46 H 4.558419 5.182150 6.200699 4.615525 3.706004 47 H 8.301083 8.724008 10.427181 8.651754 6.875910 48 H 7.039285 7.482030 8.566475 6.976515 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820611 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755278 4.310218 6.809771 4.518627 4.996287 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912756 7.799714 1.470285 9.264700 9.168529 25 C 4.894751 4.354068 7.237865 5.569218 5.086677 26 C 9.127486 9.159552 2.511588 10.493204 10.524664 27 C 8.107864 7.575974 2.480669 9.411110 8.948722 28 C 10.321216 10.152112 3.780705 11.679793 11.530568 29 C 9.427928 8.743523 3.760706 10.714193 10.106067 30 C 10.462560 9.972277 4.273898 11.786864 11.347209 31 C 11.807381 11.189349 5.703208 13.117349 12.554715 32 H 2.738680 3.843873 4.309070 3.965700 4.809865 33 H 4.138442 4.493407 3.607662 5.471461 5.750347 34 H 2.893014 4.128594 4.767430 4.172085 5.124042 35 H 4.569118 3.844837 4.088381 5.589671 4.998895 36 H 3.378495 2.996089 5.344813 4.159293 3.841976 37 H 4.550111 4.626074 4.298218 5.510566 5.572309 38 H 4.027172 2.917035 4.923157 5.084976 4.237064 39 H 3.350937 1.084173 6.612273 3.867353 2.150099 40 H 2.153211 3.866590 8.649622 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681441 4.797779 7.083165 4.371898 5.362602 43 H 7.574301 8.336877 2.219292 8.914748 9.587476 44 H 5.783223 4.907154 7.943581 6.353979 5.546859 45 H 9.253757 9.553594 2.745246 10.621337 10.892344 46 H 7.341411 6.612905 2.665625 8.600301 7.974770 47 H 11.254619 11.183735 4.657330 12.621730 12.560743 48 H 9.765436 8.823597 4.628496 10.997380 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870200 0.000000 23 C 5.065765 8.848586 0.000000 24 C 7.792468 2.540160 9.803152 0.000000 25 C 2.088318 7.661295 5.630082 7.918558 0.000000 26 C 8.851376 3.032192 11.106275 1.402987 9.050900 27 C 7.930131 3.775241 9.758728 1.402679 7.698290 28 C 9.879657 4.415259 12.209358 2.425239 9.864269 29 C 9.060580 4.958140 10.992462 2.425382 8.634737 30 C 9.979924 5.222075 12.164126 2.803843 9.679842 31 C 11.201539 6.627850 13.434242 4.233172 10.750036 32 H 4.947331 4.214904 4.833762 5.688160 6.037778 33 H 3.205688 3.820986 6.133925 4.623992 3.869278 34 H 2.649134 4.593442 5.115244 6.025278 4.136432 35 H 6.397496 4.862031 5.743169 4.889226 6.516800 36 H 6.149953 5.780857 4.329901 6.392615 6.577039 37 H 7.006399 4.633984 5.940660 5.357945 7.590261 38 H 3.680800 5.665395 5.137791 5.606107 3.147280 39 H 4.697097 7.280221 3.374801 7.422254 4.300534 40 H 5.026384 8.506837 2.162106 9.978848 6.313525 41 H 5.784518 9.435141 2.144341 9.843350 5.558583 42 H 1.081201 6.936457 5.155684 8.182340 3.147903 43 H 7.607426 1.080565 9.819370 2.949653 8.467679 44 H 3.133651 8.481642 6.222719 8.482710 1.081334 45 H 9.022616 2.737009 11.352026 2.164310 9.449652 46 H 7.310037 4.035906 8.850450 2.145746 6.970506 47 H 10.742391 5.077365 13.201397 3.408886 10.787346 48 H 9.372561 5.899549 11.143889 3.409092 8.716783 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137404 8.076998 7.516406 8.392070 33 H 5.716611 4.913690 6.811573 6.150942 7.004326 34 H 7.061207 6.471621 8.276094 7.777698 8.598592 35 H 6.222066 4.681309 7.161944 5.866647 7.015293 36 H 7.683696 6.360615 8.741682 7.599544 8.710861 37 H 6.510968 5.556076 7.609422 6.806587 7.744236 38 H 6.936636 5.244675 7.785589 6.317998 7.521598 39 H 8.811550 7.019153 9.696231 8.094247 9.382622 40 H 11.148401 10.234072 12.384021 11.564583 12.581123 41 H 11.224395 9.493888 12.157797 10.573604 11.867261 42 H 9.172651 8.482747 10.282017 9.669698 10.513974 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613592 8.111414 10.314278 8.924636 10.002807 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320170 3.263550 0.000000 34 H 9.958595 2.611848 1.780344 0.000000 35 H 8.257360 3.059553 4.242087 4.737531 0.000000 36 H 9.989859 2.501009 4.711167 4.534435 1.776647 37 H 9.054046 2.479002 4.849976 4.878905 1.774639 38 H 8.686707 4.034336 2.585389 3.458181 3.474122 39 H 10.530984 4.299395 4.528266 4.585516 3.528656 40 H 13.938373 4.494635 6.149185 4.652193 6.463423 41 H 13.012010 5.787590 6.604600 6.125180 5.557255 42 H 11.782224 4.908983 3.592258 2.550533 6.832415 43 H 6.639454 5.148674 4.663680 5.376071 5.918432 44 H 10.974813 6.969641 4.762681 5.188528 7.113229 45 H 4.582564 6.843822 5.922705 7.083077 6.687670 46 H 4.600573 5.566142 4.424546 5.963754 3.823661 47 H 2.673619 8.956555 7.701459 9.117123 8.181580 48 H 2.675608 8.044560 6.641016 8.301214 6.083909 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136408 4.685587 2.431615 0.000000 40 H 4.968732 6.161681 6.061820 4.950633 0.000000 41 H 4.505098 6.273829 4.788153 2.502343 4.298725 42 H 6.416376 7.182849 4.510510 5.360218 4.660042 43 H 6.816813 5.595021 6.660494 8.341606 9.345369 44 H 7.260879 8.336726 3.672705 4.689558 7.132956 45 H 7.995297 6.722504 7.465069 9.317524 11.187417 46 H 5.528190 4.943617 4.332845 5.999807 9.475950 47 H 9.728085 8.523260 8.816512 10.754358 13.287976 48 H 7.844776 7.220366 6.403130 8.068159 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240034 0.000000 43 H 10.480481 7.601267 0.000000 44 H 5.831078 4.164493 9.289957 0.000000 45 H 11.663235 9.220839 2.266865 10.095188 0.000000 46 H 8.473810 7.927381 4.788894 7.359114 4.295808 47 H 13.209490 11.097341 4.713984 11.244224 2.455380 48 H 10.516994 10.071962 6.344095 8.886324 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702930903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3659 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000086 -0.000000233 -0.000000738 2 9 0.000000103 -0.000001111 -0.000000336 3 9 -0.000000016 0.000000413 -0.000000018 4 8 -0.000000163 0.000000661 0.000000202 5 7 -0.000000075 -0.000000979 0.000001240 6 7 0.000000065 0.000000559 -0.000000537 7 7 0.000000301 0.000000717 0.000002376 8 7 0.000000616 0.000000223 0.000002669 9 7 -0.000000121 0.000001310 -0.000000067 10 6 0.000000121 0.000000004 0.000000157 11 6 0.000000098 -0.000000175 -0.000000638 12 6 0.000000067 -0.000000673 0.000000629 13 6 -0.000000019 0.000000096 -0.000000079 14 6 0.000000101 0.000000346 -0.000001379 15 6 0.000000266 -0.000001456 -0.000000836 16 6 -0.000000014 -0.000000453 0.000000016 17 6 -0.000000107 0.000000769 0.000000171 18 6 -0.000000070 -0.000000092 -0.000000646 19 6 0.000000156 -0.000000360 -0.000000075 20 6 -0.000000168 0.000000881 0.000000164 21 6 -0.000000130 -0.000001168 0.000001382 22 6 0.000000425 -0.000002017 -0.000001038 23 6 -0.000000071 0.000000347 -0.000000177 24 6 0.000000068 0.000000026 -0.000000482 25 6 -0.000001316 -0.000000445 0.000001484 26 6 0.000000098 -0.000000491 -0.000000678 27 6 -0.000000031 0.000000671 -0.000000295 28 6 0.000000050 -0.000000097 -0.000000423 29 6 -0.000000120 0.000000940 -0.000000187 30 6 -0.000000080 0.000000667 -0.000000351 31 6 -0.000000172 0.000000940 -0.000000091 32 1 0.000000187 -0.000000557 -0.000000887 33 1 0.000000055 -0.000000684 0.000000661 34 1 0.000000158 -0.000001180 0.000000335 35 1 -0.000000027 0.000000880 -0.000001085 36 1 0.000000034 0.000000617 -0.000001284 37 1 0.000000111 0.000000291 -0.000001778 38 1 -0.000000154 0.000000542 0.000000768 39 1 -0.000000155 0.000001233 0.000000275 40 1 0.000000105 -0.000000811 -0.000000305 41 1 -0.000000213 0.000001408 0.000000245 42 1 0.000000046 -0.000001416 0.000001490 43 1 0.000000330 -0.000001677 -0.000000910 44 1 -0.000000249 0.000000504 0.000002670 45 1 0.000000190 -0.000001026 -0.000000814 46 1 -0.000000095 0.000000891 -0.000000207 47 1 0.000000098 -0.000000366 -0.000000609 48 1 -0.000000196 0.000001533 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000128 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= -3.55D-11 DEPred=-5.11D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.68037882D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414378D-03 Quartic linear search produced a step of -0.27782. Iteration 1 RMS(Cart)= 0.00004829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 0.00000 0.00000 2.65332 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 -0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 -0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90504 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 0.00000 -0.00000 1.97054 A17 1.85509 0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 -0.00000 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2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 -0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 0.00000 0.00000 2.09351 A54 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 -0.00000 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0.00000 0.00000 -3.14131 D83 3.13200 0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00189 -0.00000 -0.00000 -0.00001 -0.00002 0.00187 D86 -3.13464 -0.00000 0.00000 -0.00002 -0.00001 -3.13465 D87 3.13829 -0.00000 -0.00000 -0.00000 -0.00001 3.13829 D88 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00176 D89 -3.04040 0.00000 0.00001 -0.00011 -0.00010 -3.04050 D90 0.10193 0.00000 0.00001 -0.00011 -0.00010 0.10184 D91 0.10658 0.00000 0.00001 -0.00012 -0.00011 0.10648 D92 -3.03427 0.00000 0.00001 -0.00012 -0.00011 -3.03437 D93 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 -0.00000 0.00000 0.00000 0.00181 D95 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00001 0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 0.00000 0.00000 -0.00320 D121 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.747433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730795 2.573114 2 9 0 -3.567914 -1.090230 1.752931 3 9 0 -7.014353 -1.105402 -1.411748 4 8 0 -0.869920 0.259122 -1.274030 5 7 0 -2.106297 2.040712 0.703494 6 7 0 1.543499 -1.027863 0.242228 7 7 0 -1.797453 2.734077 -0.414071 8 7 0 -3.462430 3.760846 0.708619 9 7 0 8.630855 0.988212 -1.660691 10 6 0 -1.555182 -0.221017 -0.146508 11 6 0 -0.890260 -1.574983 0.260676 12 6 0 -1.417040 0.802576 1.005377 13 6 0 -3.035684 -0.462135 -0.472677 14 6 0 -0.804281 -2.529801 -0.933136 15 6 0 0.472515 -1.397069 0.874944 16 6 0 -3.968321 -0.881646 0.476792 17 6 0 -3.517378 -0.273620 -1.770355 18 6 0 2.644710 -0.978650 1.067310 19 6 0 -5.305813 -1.104419 0.193782 20 6 0 -4.851181 -0.484613 -2.105992 21 6 0 -3.101082 2.664930 1.355283 22 6 0 2.396623 -1.327603 2.372453 23 6 0 -5.725539 -0.896810 -1.112140 24 6 0 3.938125 -0.566814 0.502323 25 6 0 -2.640840 3.753588 -0.366365 26 6 0 5.121894 -0.608897 1.254183 27 6 0 3.997766 -0.117177 -0.824996 28 6 0 6.328500 -0.209846 0.703484 29 6 0 5.199932 0.283560 -1.386377 30 6 0 6.375432 0.240848 -0.624066 31 6 0 7.618763 0.652839 -1.196233 32 1 0 -1.537152 -2.017071 1.025071 33 1 0 -0.355827 1.022699 1.147668 34 1 0 -1.831601 0.413275 1.935269 35 1 0 -0.144039 -2.117011 -1.697081 36 1 0 -1.793263 -2.690957 -1.369787 37 1 0 -0.407333 -3.496454 -0.612112 38 1 0 -1.048426 1.217797 -1.335571 39 1 0 -2.809550 0.040327 -2.529202 40 1 0 -5.992642 -1.428023 0.966602 41 1 0 -5.212725 -0.335055 -3.117047 42 1 0 -3.517935 2.295137 2.281826 43 1 0 3.079464 -1.364640 3.209099 44 1 0 -2.653859 4.514887 -1.134179 45 1 0 5.107729 -0.963643 2.279623 46 1 0 3.082864 -0.086645 -1.406129 47 1 0 7.238741 -0.247268 1.292467 48 1 0 5.236103 0.631539 -2.413344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743742 4.679034 0.000000 4 O 4.622024 4.273455 6.295630 0.000000 5 N 5.083359 3.611155 6.201718 2.934842 0.000000 6 N 2.562673 5.330352 8.716563 3.127293 4.790608 7 N 5.942584 4.738750 6.553855 2.779434 1.350959 8 N 7.164042 4.963331 6.386899 4.786865 2.190430 9 N 9.355746 12.836771 15.786631 9.536550 11.044616 10 C 3.867722 2.900774 5.673228 1.404074 2.478235 11 C 2.835578 3.103489 6.365691 2.391585 3.840323 12 C 3.680120 2.961049 6.388489 2.406321 1.448858 13 C 5.016757 2.372994 4.138291 2.419280 2.917428 14 C 3.915039 4.113999 6.389286 2.810447 5.026271 15 C 1.751723 4.146092 7.833723 3.027077 4.300931 16 C 5.226468 1.353648 3.590955 3.737221 3.472565 17 C 6.256464 3.617036 3.612382 2.745758 3.669770 18 C 2.539318 6.251338 9.972928 4.400747 5.641008 19 C 6.530436 2.334832 2.344533 4.867327 4.515370 20 C 7.399080 4.111549 2.355137 4.134700 4.669569 21 C 5.965365 3.804902 6.097995 4.204674 1.343158 22 C 1.713465 6.001321 10.145739 5.146342 5.865770 23 C 7.491585 3.591850 1.339521 4.993939 5.002448 24 C 3.981114 7.627490 11.131510 5.191810 6.585947 25 C 7.083227 5.367817 6.620441 4.021356 2.089086 26 C 4.708440 8.717408 12.435522 6.561033 7.718188 27 C 4.974112 8.051836 11.071930 4.902815 6.652244 28 C 6.082935 9.990767 13.539126 7.479822 8.729880 29 C 6.292522 9.413696 12.293031 6.070940 7.799751 30 C 6.769718 10.309802 13.480325 7.274469 8.771639 31 C 8.195136 11.699470 14.739944 8.498164 10.005595 32 H 2.771160 2.347937 6.063741 3.303351 4.110103 33 H 3.289671 3.892084 7.444152 2.590746 2.073110 34 H 3.410943 2.304031 6.353725 3.353833 2.059437 35 H 4.378502 4.967875 6.950251 2.520294 5.186510 36 H 4.785714 3.932312 5.456696 3.092685 5.175440 37 H 3.819347 4.623053 7.071723 3.841416 5.939487 38 H 5.213700 4.605828 6.402760 0.977092 2.440095 39 H 6.464826 4.493321 4.499086 2.320666 3.866061 40 H 6.931584 2.571327 2.608549 5.840306 5.215844 41 H 8.354729 5.195418 2.597565 4.754968 5.467239 42 H 5.869581 3.426797 6.118096 4.878673 2.132741 43 H 2.448617 6.810534 11.104260 6.191340 6.690785 44 H 8.018351 6.370889 7.118890 4.616657 3.130240 45 H 4.440945 8.692538 12.672458 7.060870 7.971982 46 H 4.900069 7.430996 10.148482 3.970076 5.991957 47 H 6.784564 10.849258 14.532717 8.520194 9.639059 48 H 7.115457 9.891059 12.413454 6.222559 8.100079 6 7 8 9 10 6 N 0.000000 7 N 5.073941 0.000000 8 N 6.943240 2.255401 0.000000 9 N 7.610274 10.646676 12.631257 0.000000 10 C 3.225514 2.977056 4.497118 10.368718 0.000000 11 C 2.494566 4.454916 5.940352 10.045558 1.562416 12 C 3.563382 2.426982 3.608746 10.397238 1.547147 13 C 4.669053 3.428181 4.405807 11.816218 1.535061 14 C 3.024792 5.381843 7.023771 10.095917 2.552082 15 C 1.297555 4.886787 6.489649 8.870035 2.556955 16 C 5.518746 4.310424 4.675725 12.915279 2.578405 17 C 5.498349 3.720738 4.735530 12.214082 2.547520 18 C 1.376898 5.975922 7.738775 6.866182 4.436942 19 C 6.849911 5.235660 5.228186 14.214390 3.868260 20 C 6.833827 4.748455 5.279639 13.569554 3.843523 21 C 6.037197 2.198827 1.322792 12.228893 3.601926 22 C 2.314201 6.469330 7.936571 7.777847 4.815232 23 C 7.395296 5.394489 5.489133 14.490005 4.333707 24 C 2.452437 6.680757 8.575512 5.396151 5.542290 25 C 6.382895 1.324002 1.353016 11.677914 4.126073 26 C 3.742258 7.863581 9.647949 4.833224 6.833427 27 C 2.826968 6.471713 8.546670 4.835884 5.595209 28 C 4.876284 8.714741 10.565450 3.510770 7.929379 29 C 4.212088 7.477553 9.566454 3.513262 6.886467 30 C 5.070273 8.547300 10.533279 2.592311 7.958393 31 C 6.465506 9.675146 11.665376 1.162981 9.275064 32 H 3.328932 4.971147 6.098456 10.937706 2.144466 33 H 2.938038 2.728759 4.164276 9.415334 2.158744 34 H 4.041604 3.302527 3.920524 11.078107 2.193748 35 H 2.791943 5.283271 7.165774 9.308194 2.826729 36 H 4.061828 5.508576 6.980806 11.058170 2.766532 37 H 3.260304 6.386797 7.984132 10.143992 3.501833 38 H 3.774985 1.925957 4.058722 9.687461 1.934129 39 H 5.269809 3.571332 4.975138 11.512413 2.705359 40 H 7.581442 6.068686 5.778659 15.052824 4.731483 41 H 7.577023 5.328203 5.871598 13.982729 4.713250 42 H 6.389084 3.228093 2.150898 12.839181 4.010017 43 H 3.357817 7.328790 8.678675 7.750400 5.835060 44 H 7.087622 2.103157 2.149015 11.834670 4.960984 45 H 4.105952 8.283154 9.911431 5.634557 7.129655 46 H 2.443894 5.723473 7.881384 5.656882 4.807928 47 H 5.843639 9.667134 11.442068 3.490779 8.910915 48 H 4.841591 7.608460 9.757237 3.495431 7.210197 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076756 0.000000 15 C 1.505368 2.902734 3.872679 2.486452 0.000000 16 C 3.162575 3.102425 1.395454 3.836074 4.488341 17 C 3.566564 3.643392 1.396973 3.626594 4.917214 18 C 3.674546 4.435585 5.908065 4.278247 2.220476 19 C 4.441060 4.406572 2.451568 4.854426 5.825693 20 C 4.741194 4.809449 2.442182 4.683565 6.169303 21 C 4.905380 2.535113 3.622740 6.123511 5.431497 22 C 3.914639 4.577180 6.193041 4.755837 2.439170 23 C 5.071929 5.092637 2.798781 5.188206 6.527989 24 C 4.938430 5.550322 7.042414 5.329566 3.583102 25 C 5.643703 3.476757 4.235508 6.570781 6.145169 26 C 6.169795 6.694163 8.339644 6.602559 4.730937 27 C 5.215044 5.789329 7.050713 5.375138 4.117684 28 C 7.360039 7.817258 9.441130 7.677062 5.977580 29 C 6.577036 7.055082 8.319632 6.646127 5.503323 30 C 7.541239 7.980804 9.438549 7.701967 6.306682 31 C 8.915674 9.301357 10.737036 9.008112 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108483 33 H 2.796485 1.093103 3.465817 4.141391 2.572121 34 H 2.764697 1.090007 2.830965 4.236134 3.116181 35 H 2.164129 4.177056 3.549563 1.090838 2.741126 36 H 2.172377 4.241193 2.704823 1.093032 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718986 38 H 3.220658 2.405893 2.741523 3.777043 3.746620 39 H 3.751842 3.874707 2.129060 3.629613 4.942294 40 H 5.153079 5.090502 3.427545 5.634005 6.465880 41 H 5.624068 5.718025 3.427586 5.387092 7.027505 42 H 5.095836 2.875903 3.927136 6.401557 5.615638 43 H 4.949359 5.456351 7.194792 5.796481 3.499360 44 H 6.491718 4.459672 5.035287 7.286219 6.982980 45 H 6.358125 6.878651 8.610566 6.908439 4.862735 46 H 4.558410 5.182201 6.200722 4.615477 3.706000 47 H 8.301089 8.723940 10.427162 8.651790 6.875913 48 H 7.039279 7.482059 8.566491 6.976484 6.133503 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391475 8.154894 2.424832 0.000000 21 C 3.755269 4.310219 6.809753 4.518619 4.996288 22 C 6.656194 7.297201 1.373578 8.007743 8.561411 23 C 2.369124 2.386963 8.649727 1.387337 1.386417 24 C 7.912752 7.799714 1.470286 9.264697 9.168531 25 C 4.894743 4.354068 7.237855 5.569209 5.086675 26 C 9.127471 9.159544 2.511589 10.493192 10.524659 27 C 8.107873 7.575986 2.480669 9.411118 8.948733 28 C 10.321202 10.152105 3.780705 11.679782 11.530564 29 C 9.427935 8.743533 3.760706 10.714200 10.106078 30 C 10.462557 9.972278 4.273899 11.786862 11.347212 31 C 11.807378 11.189351 5.703208 13.117346 12.554718 32 H 2.738683 3.843869 4.309069 3.965701 4.809862 33 H 4.138444 4.493407 3.607642 5.471463 5.750348 34 H 2.893017 4.128597 4.767407 4.172089 5.124047 35 H 4.569134 3.844850 4.088379 5.589689 4.998912 36 H 3.378511 2.996088 5.344814 4.159310 3.841980 37 H 4.550118 4.626075 4.298228 5.510572 5.572311 38 H 4.027170 2.917033 4.923157 5.084973 4.237062 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410834 41 H 3.842262 2.166000 8.925377 3.400319 1.084119 42 H 3.681432 4.797779 7.083144 4.371890 5.362602 43 H 7.574303 8.336883 2.219293 8.914749 9.587481 44 H 5.783217 4.907155 7.943572 6.353971 5.546859 45 H 9.253734 9.553581 2.745248 10.621319 10.892335 46 H 7.341432 6.612927 2.665624 8.600319 7.974789 47 H 11.254599 11.183723 4.657331 12.621714 12.560735 48 H 9.765451 8.823614 4.628496 10.997393 10.153499 21 22 23 24 25 21 C 0.000000 22 C 6.870205 0.000000 23 C 5.065761 8.848587 0.000000 24 C 7.792441 2.540160 9.803152 0.000000 25 C 2.088318 7.661309 5.630076 7.918540 0.000000 26 C 8.851299 3.032189 11.106268 1.402988 9.050828 27 C 7.930157 3.775245 9.758737 1.402679 7.698328 28 C 9.879585 4.415257 12.209351 2.425239 9.864200 29 C 9.060599 4.958144 10.992470 2.425383 8.634768 30 C 9.979896 5.222077 12.164127 2.803843 9.679820 31 C 11.201510 6.627852 13.434243 4.233172 10.750013 32 H 4.947327 4.214901 4.833761 5.688161 6.037776 33 H 3.205691 3.820994 6.133927 4.623964 3.869281 34 H 2.649135 4.593437 5.115250 6.025250 4.136434 35 H 6.397499 4.862020 5.743187 4.889228 6.516806 36 H 6.149953 5.780851 4.329912 6.392619 6.577036 37 H 7.006396 4.633974 5.940665 5.357962 7.590261 38 H 3.680799 5.665410 5.137788 5.606102 3.147281 39 H 4.697100 7.280226 3.374801 7.422255 4.300539 40 H 5.026376 8.506836 2.162105 9.978845 6.313516 41 H 5.784520 9.435144 2.144341 9.843353 5.558584 42 H 1.081200 6.936458 5.155681 8.182311 3.147902 43 H 7.607446 1.080565 9.819372 2.949655 8.467709 44 H 3.133651 8.481658 6.222713 8.482692 1.081334 45 H 9.022501 2.737002 11.352014 2.164311 9.449542 46 H 7.310113 4.035912 8.850467 2.145745 6.970602 47 H 10.742289 5.077362 13.201386 3.408886 10.787246 48 H 9.372613 5.899554 11.143903 3.409092 8.716853 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810165 6.137399 8.077002 7.516402 8.392070 33 H 5.716544 4.913705 6.811511 6.150948 7.004297 34 H 7.061148 6.471628 8.276039 7.777700 8.598565 35 H 6.222091 4.681283 7.161965 5.866626 7.015294 36 H 7.683722 6.360594 8.741704 7.599526 8.710864 37 H 6.511021 5.556053 7.609469 6.806571 7.744254 38 H 6.936605 5.244702 7.785560 6.318019 7.521591 39 H 8.811543 7.019165 9.696225 8.094258 9.382624 40 H 11.148389 10.234080 12.384010 11.564590 12.581121 41 H 11.224393 9.493899 12.157796 10.573615 11.867266 42 H 9.172573 8.482769 10.281944 9.669713 10.513944 43 H 2.926493 4.321270 4.262381 5.322720 5.304163 44 H 9.613520 8.111456 10.314207 8.924671 10.002785 45 H 1.085160 3.403995 2.131363 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320141 3.263551 0.000000 34 H 9.958568 2.611846 1.780343 0.000000 35 H 8.257361 3.059554 4.242079 4.737529 0.000000 36 H 9.989861 2.501012 4.711162 4.534437 1.776647 37 H 9.054062 2.478999 4.849972 4.878900 1.774640 38 H 8.686700 4.034335 2.585388 3.458180 3.474126 39 H 10.530987 4.299389 4.528265 4.585518 3.528666 40 H 13.938371 4.494639 6.149188 4.652199 6.463441 41 H 13.012016 5.787587 6.604601 6.125185 5.557270 42 H 11.782193 4.908979 3.592261 2.550535 6.832417 43 H 6.639458 5.148669 4.663702 5.376075 5.918416 44 H 10.974790 6.969639 4.762683 5.188530 7.113235 45 H 4.582563 6.843833 5.922611 7.082992 6.687712 46 H 4.600573 5.566133 4.424604 5.963793 3.823603 47 H 2.673619 8.956562 7.701379 9.117050 8.181612 48 H 2.675609 8.044552 6.641046 8.301235 6.083871 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979234 4.812334 0.000000 39 H 3.136398 4.685584 2.431614 0.000000 40 H 4.968752 6.161689 6.061817 4.950633 0.000000 41 H 4.505098 6.273830 4.788151 2.502344 4.298725 42 H 6.416378 7.182844 4.510509 5.360220 4.660034 43 H 6.816802 5.595002 6.660517 8.341614 9.345369 44 H 7.260875 8.336727 3.672706 4.689564 7.132947 45 H 7.995342 6.722587 7.465022 9.317513 11.187399 46 H 5.528144 4.943555 4.332910 5.999830 9.475967 47 H 9.728119 8.523325 8.816470 10.754348 13.287959 48 H 7.844741 7.220328 6.403171 8.068177 11.905903 41 42 43 44 45 41 H 0.000000 42 H 6.240036 0.000000 43 H 10.480486 7.601282 0.000000 44 H 5.831080 4.164493 9.289989 0.000000 45 H 11.663230 9.220722 2.266844 10.095076 0.000000 46 H 8.473827 7.927449 4.788906 7.359215 4.295809 47 H 13.209486 11.097239 4.713977 11.244121 2.455378 48 H 10.517011 10.072008 6.344107 8.886402 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483285 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740826 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706311680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1452 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000486 -0.000001769 -0.000000787 2 9 0.000000297 -0.000001116 -0.000000123 3 9 -0.000000082 0.000000438 -0.000000102 4 8 -0.000000209 0.000000651 0.000000377 5 7 -0.000000423 -0.000000135 0.000000945 6 7 -0.000000221 -0.000000710 -0.000000451 7 7 -0.000000142 -0.000000037 0.000001443 8 7 -0.000000347 -0.000000986 0.000002398 9 7 -0.000000318 0.000001181 0.000000063 10 6 -0.000000015 0.000000023 -0.000000203 11 6 0.000000149 -0.000000148 -0.000000796 12 6 0.000000120 -0.000000609 0.000000479 13 6 -0.000000007 -0.000000007 0.000000499 14 6 -0.000000025 0.000000623 -0.000001072 15 6 0.000000174 -0.000000023 -0.000001184 16 6 0.000000375 -0.000000353 -0.000000546 17 6 -0.000000216 0.000000794 0.000000023 18 6 0.000000447 -0.000000370 -0.000000522 19 6 -0.000000311 -0.000000359 -0.000000488 20 6 0.000000033 0.000000913 0.000000060 21 6 -0.000000013 -0.000000421 0.000001942 22 6 -0.000000002 -0.000000782 -0.000000823 23 6 -0.000000031 0.000000213 0.000000382 24 6 0.000000024 -0.000000163 -0.000000570 25 6 0.000000333 -0.000000135 0.000002413 26 6 0.000000067 -0.000000525 -0.000000788 27 6 -0.000000063 0.000000718 -0.000000054 28 6 0.000000044 -0.000000010 -0.000000776 29 6 -0.000000070 0.000000991 -0.000000156 30 6 -0.000000138 0.000000486 -0.000000018 31 6 0.000000163 0.000001180 -0.000000332 32 1 0.000000080 -0.000000722 -0.000000884 33 1 0.000000034 -0.000000624 0.000000647 34 1 0.000000015 -0.000001083 0.000000454 35 1 -0.000000034 0.000000877 -0.000001049 36 1 -0.000000007 0.000000598 -0.000001280 37 1 0.000000177 0.000000261 -0.000001837 38 1 -0.000000073 0.000000778 0.000000682 39 1 -0.000000229 0.000001227 0.000000264 40 1 0.000000210 -0.000000785 -0.000000263 41 1 -0.000000189 0.000001414 0.000000264 42 1 0.000000015 -0.000001453 0.000001540 43 1 0.000000287 -0.000001512 -0.000000856 44 1 -0.000000344 0.000000470 0.000002671 45 1 0.000000214 -0.000001036 -0.000000784 46 1 -0.000000147 0.000000876 -0.000000250 47 1 0.000000085 -0.000000364 -0.000000602 48 1 -0.000000169 0.000001525 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002671 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000101 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= 4.64D-11 DEPred=-6.75D-12 R=-6.87D+00 Trust test=-6.87D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.44357743D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414378D-03 Quartic linear search produced a step of -0.77491. Iteration 1 RMS(Cart)= 0.00007527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65332 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95853 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 -0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 -0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 -0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 -0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93116 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 0.00000 -0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 -0.00000 0.00000 -0.00000 2.08297 A40 2.04144 0.00000 -0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 -0.00000 0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 -0.00000 0.00000 2.05346 A44 2.09543 -0.00000 -0.00000 0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 -0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 0.00000 -0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 -0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 -0.00000 0.00000 -0.00000 2.12199 A53 2.09351 -0.00000 -0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 -0.00000 0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 -0.00000 -0.00000 -0.00000 2.25269 A60 2.06954 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 -0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 -0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 -0.00000 0.00000 -0.00000 2.15683 A69 2.10985 0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 -0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 -0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 -0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 -0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00001 -0.00002 -0.00001 0.00648 D2 3.12268 0.00000 0.00001 -0.00001 0.00000 3.12268 D3 -0.00446 -0.00000 -0.00001 0.00002 0.00001 -0.00445 D4 3.13256 -0.00000 -0.00001 0.00000 -0.00001 3.13255 D5 -2.79056 -0.00000 -0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00001 0.00000 0.00001 3.11001 D9 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00036 D10 -0.99090 0.00000 0.00000 -0.00000 0.00000 -0.99090 D11 1.09354 0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 -0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11111 0.00000 0.00001 0.00001 0.00002 2.11112 D14 -2.08764 0.00000 0.00001 0.00001 0.00002 -2.08762 D15 -0.02649 0.00000 0.00001 0.00001 0.00002 -0.02647 D16 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00550 D17 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 0.00000 -0.00000 -0.00001 -0.00001 -3.11082 D19 0.03748 -0.00000 -0.00001 -0.00001 -0.00001 0.03747 D20 -0.00657 -0.00000 -0.00001 0.00002 0.00001 -0.00656 D21 -3.12136 -0.00000 -0.00000 0.00000 -0.00000 -3.12136 D22 0.00307 0.00000 -0.00000 -0.00000 -0.00000 0.00307 D23 -3.13377 0.00000 0.00001 -0.00000 0.00000 -3.13377 D24 0.00493 -0.00000 -0.00001 0.00002 0.00001 0.00494 D25 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D26 0.00789 -0.00000 -0.00001 0.00001 0.00000 0.00790 D27 -3.14071 -0.00000 -0.00000 0.00001 0.00000 -3.14071 D28 -0.00812 0.00000 0.00001 -0.00002 -0.00001 -0.00812 D29 3.13872 -0.00000 -0.00000 0.00000 0.00000 3.13872 D30 -0.90782 -0.00000 -0.00001 0.00000 -0.00000 -0.90783 D31 1.25810 -0.00000 -0.00001 0.00000 -0.00000 1.25810 D32 -2.97603 0.00000 -0.00000 0.00000 -0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00001 0.00000 -0.00000 -2.97807 D34 -0.81214 -0.00000 -0.00001 0.00000 -0.00001 -0.81215 D35 1.23691 0.00000 -0.00000 -0.00000 -0.00001 1.23691 D36 1.18838 0.00000 -0.00000 0.00000 -0.00000 1.18837 D37 -2.92888 0.00000 -0.00001 0.00000 -0.00000 -2.92889 D38 -0.87983 0.00000 -0.00000 0.00000 -0.00000 -0.87983 D39 1.16345 -0.00000 -0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 0.00000 -0.00000 -0.00001 -0.00001 -0.92103 D41 -3.02088 -0.00000 -0.00000 -0.00000 -0.00001 -3.02089 D42 -3.06912 0.00000 -0.00000 -0.00000 -0.00000 -3.06913 D43 1.12959 0.00000 -0.00000 -0.00001 -0.00001 1.12959 D44 -0.97027 0.00000 -0.00000 -0.00000 -0.00001 -0.97028 D45 -0.96422 -0.00000 -0.00000 -0.00000 -0.00001 -0.96422 D46 -3.04869 -0.00000 -0.00000 -0.00001 -0.00001 -3.04869 D47 1.13463 -0.00000 -0.00000 -0.00000 -0.00001 1.13463 D48 -3.08907 0.00000 -0.00000 -0.00000 -0.00000 -3.08908 D49 0.05977 0.00000 -0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 -0.00000 -0.00000 -0.00000 1.13461 D51 -1.99973 -0.00000 -0.00000 -0.00000 -0.00001 -1.99974 D52 -0.97765 -0.00000 -0.00000 -0.00000 -0.00000 -0.97765 D53 2.17120 -0.00000 -0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 0.00000 -0.00001 -0.00000 -0.00001 1.12554 D55 -0.97631 0.00000 -0.00001 -0.00000 -0.00001 -0.97632 D56 -3.06659 0.00000 -0.00001 -0.00000 -0.00001 -3.06660 D57 -1.06945 -0.00000 -0.00000 -0.00000 -0.00001 -1.06945 D58 3.11188 -0.00000 -0.00001 -0.00000 -0.00001 3.11187 D59 1.02160 -0.00000 -0.00001 -0.00000 -0.00001 1.02159 D60 -3.11831 -0.00000 -0.00001 -0.00000 -0.00001 -3.11832 D61 1.06302 -0.00000 -0.00001 -0.00000 -0.00001 1.06301 D62 -1.02726 -0.00000 -0.00001 -0.00000 -0.00001 -1.02727 D63 1.93802 0.00000 -0.00001 -0.00001 -0.00002 1.93800 D64 -1.23220 -0.00000 -0.00002 0.00000 -0.00001 -1.23221 D65 -2.16751 0.00000 -0.00001 -0.00001 -0.00002 -2.16753 D66 0.94546 -0.00000 -0.00002 0.00000 -0.00001 0.94544 D67 -0.10036 0.00000 -0.00001 -0.00001 -0.00002 -0.10039 D68 3.01260 -0.00000 -0.00002 0.00001 -0.00001 3.01258 D69 0.00119 0.00000 0.00000 -0.00000 0.00000 0.00119 D70 -3.13973 0.00000 -0.00000 0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D72 -0.00510 -0.00000 -0.00000 0.00000 0.00000 -0.00510 D73 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D75 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 0.00000 -0.00000 0.00000 -0.00000 -3.13873 D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 0.00000 0.00000 -0.00000 0.00000 0.00220 D80 -3.13924 0.00000 0.00000 -0.00000 0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 -0.00000 0.00000 0.00000 -0.00872 D85 0.00187 0.00000 0.00001 -0.00002 -0.00000 0.00187 D86 -3.13465 0.00000 0.00001 0.00001 0.00002 -3.13464 D87 3.13829 0.00000 0.00000 -0.00001 -0.00001 3.13828 D88 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D89 -3.04050 0.00000 0.00007 0.00007 0.00014 -3.04035 D90 0.10184 0.00000 0.00008 0.00007 0.00014 0.10198 D91 0.10648 0.00000 0.00008 0.00007 0.00015 0.10663 D92 -3.03437 0.00000 0.00008 0.00007 0.00015 -3.03422 D93 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14154 D94 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D98 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 -0.00000 -0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 0.00000 0.00000 0.00000 0.00001 -3.13603 D102 0.01368 0.00000 0.00001 0.00001 0.00002 0.01370 D103 0.00482 -0.00000 0.00000 0.00000 0.00001 0.00483 D104 -3.12865 0.00000 0.00001 0.00001 0.00002 -3.12863 D105 3.13690 -0.00000 -0.00000 -0.00000 -0.00001 3.13690 D106 -0.00270 -0.00000 -0.00000 -0.00000 -0.00001 -0.00270 D107 -0.00397 -0.00000 -0.00000 -0.00000 -0.00001 -0.00398 D108 3.13962 -0.00000 -0.00000 -0.00000 -0.00001 3.13961 D109 -0.00239 0.00000 -0.00000 -0.00000 -0.00001 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13121 -0.00000 -0.00001 -0.00001 -0.00001 3.13119 D112 -0.00658 -0.00000 -0.00000 -0.00000 -0.00001 -0.00659 D113 0.00070 0.00000 0.00000 -0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00001 3.13683 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000492 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.827045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743398 -1.730727 2.573144 2 9 0 -3.567919 -1.090230 1.752933 3 9 0 -7.014349 -1.105432 -1.411755 4 8 0 -0.869918 0.259107 -1.274030 5 7 0 -2.106303 2.040717 0.703471 6 7 0 1.543499 -1.027869 0.242237 7 7 0 -1.797452 2.734070 -0.414099 8 7 0 -3.462417 3.760865 0.708583 9 7 0 8.630852 0.988211 -1.660695 10 6 0 -1.555183 -0.221022 -0.146506 11 6 0 -0.890260 -1.574982 0.260696 12 6 0 -1.417049 0.802582 1.005370 13 6 0 -3.035684 -0.462147 -0.472677 14 6 0 -0.804278 -2.529815 -0.933105 15 6 0 0.472514 -1.397057 0.874962 16 6 0 -3.968322 -0.881655 0.476791 17 6 0 -3.517375 -0.273641 -1.770357 18 6 0 2.644709 -0.978634 1.067320 19 6 0 -5.305813 -1.104435 0.193779 20 6 0 -4.851176 -0.484641 -2.105997 21 6 0 -3.101080 2.664951 1.355256 22 6 0 2.396620 -1.327549 2.372473 23 6 0 -5.725536 -0.896835 -1.112144 24 6 0 3.938124 -0.566810 0.502326 25 6 0 -2.640832 3.753587 -0.366404 26 6 0 5.121919 -0.609035 1.254137 27 6 0 3.997739 -0.117040 -0.824949 28 6 0 6.328524 -0.209984 0.703436 29 6 0 5.199905 0.283697 -1.386331 30 6 0 6.375429 0.240849 -0.624067 31 6 0 7.618760 0.652840 -1.196236 32 1 0 -1.537152 -2.017063 1.025096 33 1 0 -0.355837 1.022706 1.147669 34 1 0 -1.831619 0.413290 1.935262 35 1 0 -0.144043 -2.117028 -1.697058 36 1 0 -1.793260 -2.690985 -1.369751 37 1 0 -0.407320 -3.496460 -0.612072 38 1 0 -1.048424 1.217781 -1.335581 39 1 0 -2.809546 0.040305 -2.529204 40 1 0 -5.992642 -1.428036 0.966600 41 1 0 -5.212718 -0.335090 -3.117053 42 1 0 -3.517935 2.295170 2.281803 43 1 0 3.079459 -1.364548 3.209123 44 1 0 -2.653846 4.514878 -1.134225 45 1 0 5.107773 -0.963903 2.279535 46 1 0 3.082818 -0.086405 -1.406047 47 1 0 7.238785 -0.247517 1.292381 48 1 0 5.236056 0.631781 -2.413263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622010 4.273456 6.295630 0.000000 5 N 5.083332 3.611166 6.201721 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127292 4.790616 7 N 5.942554 4.738760 6.553862 2.779431 1.350959 8 N 7.164011 4.963358 6.386932 4.786869 2.190430 9 N 9.355744 12.836774 15.786627 9.536547 11.044616 10 C 3.867710 2.900775 5.673229 1.404074 2.478236 11 C 2.835580 3.103484 6.365692 2.391585 3.840324 12 C 3.680095 2.961052 6.388488 2.406321 1.448858 13 C 5.016750 2.372994 4.138292 2.419280 2.917430 14 C 3.915051 4.113991 6.389284 2.810449 5.026272 15 C 1.751724 4.146091 7.833724 3.027072 4.300929 16 C 5.226464 1.353649 3.590956 3.737221 3.472572 17 C 6.256460 3.617036 3.612381 2.745758 3.669768 18 C 2.539318 6.251341 9.972928 4.400742 5.641009 19 C 6.530435 2.334832 2.344533 4.867327 4.515377 20 C 7.399077 4.111548 2.355137 4.134700 4.669568 21 C 5.965337 3.804927 6.098017 4.204677 1.343158 22 C 1.713465 6.001322 10.145740 5.146332 5.865756 23 C 7.491584 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627494 11.131508 5.191806 6.585951 25 C 7.083195 5.367834 6.620458 4.021356 2.089085 26 C 4.708441 8.717432 12.435529 6.561052 7.718264 27 C 4.974109 8.051817 11.071917 4.902780 6.652166 28 C 6.082935 9.990788 13.539132 7.479839 8.729946 29 C 6.292519 9.413680 12.293019 6.070911 7.799683 30 C 6.769715 10.309804 13.480322 7.274465 8.771640 31 C 8.195134 11.699473 14.739940 8.498161 10.005595 32 H 2.771163 2.347931 6.063745 3.303352 4.110104 33 H 3.289634 3.892083 7.444152 2.590751 2.073110 34 H 3.410926 2.304030 6.353718 3.353833 2.059437 35 H 4.378517 4.967865 6.950240 2.520292 5.186506 36 H 4.785723 3.932300 5.456694 3.092696 5.175446 37 H 3.819367 4.623049 7.071728 3.841416 5.939489 38 H 5.213680 4.605832 6.402763 0.977092 2.440094 39 H 6.464822 4.493321 4.499085 2.320667 3.866055 40 H 6.931583 2.571326 2.608550 5.840306 5.215852 41 H 8.354727 5.195418 2.597564 4.754967 5.467236 42 H 5.869556 3.426825 6.118119 4.878677 2.132741 43 H 2.448619 6.810533 11.104261 6.191324 6.690758 44 H 8.018318 6.370906 7.118911 4.616657 3.130240 45 H 4.440945 8.692576 12.672469 7.060904 7.972114 46 H 4.900065 7.430957 10.148459 3.970004 5.991801 47 H 6.784565 10.849291 14.532728 8.520223 9.639165 48 H 7.115453 9.891031 12.413434 6.222513 8.099961 6 7 8 9 10 6 N 0.000000 7 N 5.073944 0.000000 8 N 6.943245 2.255401 0.000000 9 N 7.610276 10.646668 12.631241 0.000000 10 C 3.225516 2.977056 4.497126 10.368719 0.000000 11 C 2.494565 4.454916 5.940359 10.045559 1.562417 12 C 3.563393 2.426982 3.608747 10.397244 1.547147 13 C 4.669053 3.428184 4.405826 11.816217 1.535060 14 C 3.024786 5.381844 7.023781 10.095918 2.552082 15 C 1.297555 4.886781 6.489647 8.870036 2.556953 16 C 5.518747 4.310432 4.675752 12.915278 2.578405 17 C 5.498349 3.720738 4.735547 12.214078 2.547520 18 C 1.376899 5.975915 7.738768 6.866181 4.436941 19 C 6.849912 5.235669 5.228219 14.214390 3.868260 20 C 6.833825 4.748457 5.279662 13.569549 3.843523 21 C 6.037205 2.198827 1.322792 12.228885 3.601933 22 C 2.314201 6.469309 7.936548 7.777843 4.815226 23 C 7.395295 5.394495 5.489164 14.490003 4.333708 24 C 2.452437 6.680753 8.575507 5.396151 5.542290 25 C 6.382898 1.324002 1.353016 11.677900 4.126075 26 C 3.742252 7.863654 9.648030 4.833224 6.833450 27 C 2.826976 6.471620 8.546567 4.835885 5.595181 28 C 4.876279 8.714804 10.565519 3.510769 7.929399 29 C 4.212095 7.477470 9.566357 3.513262 6.886445 30 C 5.070274 8.547293 10.533266 2.592311 7.958392 31 C 6.465507 9.675138 11.665361 1.162981 9.275064 32 H 3.328931 4.971147 6.098465 10.937707 2.144467 33 H 2.938051 2.728761 4.164271 9.415343 2.158745 34 H 4.041620 3.302527 3.920523 11.078120 2.193747 35 H 2.791941 5.283266 7.165776 9.308201 2.826725 36 H 4.061825 5.508584 6.980825 11.058175 2.766537 37 H 3.260289 6.386796 7.984142 10.143985 3.501834 38 H 3.774986 1.925954 4.058724 9.687455 1.934130 39 H 5.269809 3.571326 4.975146 11.512408 2.705359 40 H 7.581441 6.068696 5.778694 15.052823 4.731482 41 H 7.577021 5.328203 5.871617 13.982723 4.713250 42 H 6.389094 3.228093 2.150899 12.839176 4.010024 43 H 3.357817 7.328756 8.678635 7.750392 5.835050 44 H 7.087622 2.103157 2.149015 11.834650 4.960987 45 H 4.105937 8.283284 9.911583 5.634559 7.129694 46 H 2.443910 5.723292 7.881196 5.656883 4.807871 47 H 5.843632 9.667239 11.442189 3.490778 8.910947 48 H 4.841601 7.608318 9.757076 3.495431 7.210159 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902734 3.872678 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836067 4.488341 17 C 3.566567 3.643389 1.396974 3.626597 4.917213 18 C 3.674545 4.435589 5.908064 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683566 6.169302 21 C 4.905387 2.535113 3.622755 6.123519 5.431497 22 C 3.914640 4.577171 6.193038 4.755843 2.439171 23 C 5.071930 5.092636 2.798781 5.188204 6.527989 24 C 4.938429 5.550330 7.042413 5.329562 3.583102 25 C 5.643705 3.476757 4.235517 6.570785 6.145164 26 C 6.169787 6.694225 8.339661 6.602517 4.730932 27 C 5.215051 5.789275 7.050690 5.375179 4.117688 28 C 7.360032 7.817311 9.441145 7.677027 5.977576 29 C 6.577043 7.055037 8.319613 6.646162 5.503326 30 C 7.541239 7.980810 9.438547 7.701966 6.306681 31 C 8.915675 9.301362 10.737034 9.008113 7.717562 32 H 1.094629 2.822271 2.628058 2.152806 2.108484 33 H 2.796483 1.093103 3.465817 4.141392 2.572117 34 H 2.764699 1.090007 2.830959 4.236134 3.116187 35 H 2.164129 4.177055 3.549554 1.090838 2.741129 36 H 2.172378 4.241196 2.704825 1.093033 3.441906 37 H 2.164955 4.702918 4.016813 1.093180 2.718984 38 H 3.220659 2.405894 2.741526 3.777045 3.746615 39 H 3.751846 3.874704 2.129061 3.629621 4.942294 40 H 5.153076 5.090502 3.427544 5.633997 6.465879 41 H 5.624070 5.718022 3.427586 5.387095 7.027504 42 H 5.095844 2.875903 3.927151 6.401566 5.615641 43 H 4.949361 5.456332 7.194786 5.796492 3.499361 44 H 6.491721 4.459672 5.035297 7.286223 6.982974 45 H 6.358107 6.878755 8.610593 6.908363 4.862723 46 H 4.558425 5.182088 6.200680 4.615565 3.706008 47 H 8.301079 8.724021 10.427186 8.651736 6.875908 48 H 7.039290 7.481981 8.566460 6.976546 6.133510 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820609 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154892 2.424832 0.000000 21 C 3.755292 4.310230 6.809751 4.518644 4.996302 22 C 6.656193 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912753 7.799711 1.470285 9.264697 9.168527 25 C 4.894759 4.354075 7.237846 5.569228 5.086686 26 C 9.127489 9.159555 2.511587 10.493206 10.524666 27 C 8.107854 7.575966 2.480669 9.411102 8.948716 28 C 10.321218 10.152114 3.780704 11.679794 11.530570 29 C 9.427918 8.743515 3.760706 10.714185 10.106062 30 C 10.462557 9.972274 4.273897 11.786861 11.347207 31 C 11.807377 11.189347 5.703207 13.117346 12.554713 32 H 2.738682 3.843874 4.309069 3.965702 4.809867 33 H 4.138443 4.493408 3.607644 5.471462 5.750348 34 H 2.893012 4.128591 4.767420 4.172083 5.124039 35 H 4.569123 3.844843 4.088382 5.589677 4.998902 36 H 3.378503 2.996099 5.344814 4.159302 3.841987 37 H 4.550117 4.626082 4.298219 5.510574 5.572318 38 H 4.027173 2.917034 4.923150 5.084977 4.237063 39 H 3.350937 1.084173 6.612271 3.867352 2.150099 40 H 2.153211 3.866589 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681457 4.797790 7.083145 4.371918 5.362617 43 H 7.574301 8.336877 2.219292 8.914749 9.587476 44 H 5.783233 4.907164 7.943560 6.353991 5.546872 45 H 9.253764 9.553599 2.745244 10.621342 10.892348 46 H 7.341395 6.612890 2.665625 8.600289 7.974759 47 H 11.254624 11.183739 4.657329 12.621735 12.560747 48 H 9.765423 8.823586 4.628496 10.997369 10.153475 21 22 23 24 25 21 C 0.000000 22 C 6.870188 0.000000 23 C 5.065782 8.848587 0.000000 24 C 7.792442 2.540159 9.803150 0.000000 25 C 2.088318 7.661286 5.630093 7.918534 0.000000 26 C 8.851379 3.032193 11.106277 1.402987 9.050907 27 C 7.930070 3.775239 9.758721 1.402678 7.698223 28 C 9.879653 4.415258 12.209359 2.425239 9.864268 29 C 9.060520 4.958138 10.992456 2.425382 8.634670 30 C 9.979891 5.222073 12.164124 2.803842 9.679808 31 C 11.201503 6.627848 13.434240 4.233172 10.749999 32 H 4.947336 4.214903 4.833764 5.688160 6.037779 33 H 3.205685 3.820976 6.133927 4.623974 3.869280 34 H 2.649135 4.593438 5.115242 6.025266 4.136433 35 H 6.397501 4.862029 5.743176 4.889228 6.516803 36 H 6.149968 5.780855 4.329911 6.392617 6.577050 37 H 7.006405 4.633979 5.940669 5.357949 7.590264 38 H 3.680801 5.665394 5.137791 5.606097 3.147280 39 H 4.697104 7.280221 3.374801 7.422251 4.300538 40 H 5.026403 8.506837 2.162106 9.978846 6.313536 41 H 5.784532 9.435141 2.144341 9.843348 5.558591 42 H 1.081200 6.936444 5.155703 8.182315 3.147902 43 H 7.607414 1.080565 9.819371 2.949652 8.467669 44 H 3.133651 8.481632 6.222732 8.482683 1.081334 45 H 9.022646 2.737011 11.352029 2.164309 9.449687 46 H 7.309948 4.035904 8.850439 2.145746 6.970406 47 H 10.742403 5.077365 13.201401 3.408886 10.787365 48 H 9.372479 5.899546 11.143881 3.409092 8.716689 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810155 6.137408 8.076995 7.516409 8.392070 33 H 5.716618 4.913642 6.811575 6.150899 7.004306 34 H 7.061216 6.471587 8.276098 7.777667 8.598578 35 H 6.222053 4.681334 7.161935 5.866669 7.015298 36 H 7.683684 6.360635 8.741673 7.599563 8.710866 37 H 6.510947 5.556109 7.609407 6.806617 7.744243 38 H 6.936644 5.244641 7.785593 6.317967 7.521586 39 H 8.811552 7.019144 9.696233 8.094239 9.382619 40 H 11.148403 10.234064 12.384023 11.564576 12.581120 41 H 11.224396 9.493883 12.157798 10.573600 11.867260 42 H 9.172653 8.482689 10.282012 9.669641 10.513942 43 H 2.926502 4.321257 4.262383 5.322707 5.304156 44 H 9.613598 8.111344 10.314275 8.924564 10.002769 45 H 1.085160 3.403994 2.131365 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320150 3.263545 0.000000 34 H 9.958581 2.611844 1.780343 0.000000 35 H 8.257366 3.059554 4.242083 4.737529 0.000000 36 H 9.989865 2.501010 4.711166 4.534435 1.776647 37 H 9.054054 2.479003 4.849970 4.878902 1.774639 38 H 8.686694 4.034336 2.585394 3.458181 3.474123 39 H 10.530982 4.299395 4.528266 4.585512 3.528663 40 H 13.938370 4.494638 6.149186 4.652193 6.463428 41 H 13.012009 5.787592 6.604601 6.125177 5.557262 42 H 11.782189 4.908988 3.592253 2.550534 6.832421 43 H 6.639450 5.148674 4.663672 5.376069 5.918429 44 H 10.974771 6.969643 4.762683 5.188529 7.113232 45 H 4.582565 6.843813 5.922733 7.083102 6.687642 46 H 4.600573 5.566149 4.424471 5.963701 3.823709 47 H 2.673619 8.956551 7.701474 9.117137 8.181563 48 H 2.675608 8.044566 6.640959 8.301171 6.083943 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979246 4.812334 0.000000 39 H 3.136417 4.685595 2.431612 0.000000 40 H 4.968740 6.161689 6.061821 4.950633 0.000000 41 H 4.505108 6.273839 4.788152 2.502343 4.298725 42 H 6.416392 7.182856 4.510511 5.360225 4.660064 43 H 6.816811 5.595016 6.660494 8.341606 9.345370 44 H 7.260891 8.336730 3.672706 4.689564 7.132969 45 H 7.995271 6.722461 7.465090 9.317529 11.187422 46 H 5.528227 4.943676 4.332785 5.999791 9.475938 47 H 9.728069 8.523233 8.816525 10.754363 13.287980 48 H 7.844806 7.220413 6.403084 8.068148 11.905880 41 42 43 44 45 41 H 0.000000 42 H 6.240048 0.000000 43 H 10.480481 7.601254 0.000000 44 H 5.831091 4.164493 9.289946 0.000000 45 H 11.663237 9.220867 2.266872 10.095223 0.000000 46 H 8.473801 7.927299 4.788889 7.359008 4.295808 47 H 13.209493 11.097353 4.713985 11.244241 2.455381 48 H 10.516988 10.071885 6.344090 8.886221 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708598711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2235 2210. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000560 -0.000002488 -0.000001246 2 9 0.000000189 -0.000001108 -0.000000293 3 9 -0.000000080 0.000000411 -0.000000044 4 8 0.000000008 0.000000571 0.000000219 5 7 0.000000113 -0.000000099 0.000001521 6 7 0.000000231 -0.000000529 -0.000000790 7 7 -0.000000741 -0.000000531 0.000000766 8 7 -0.000000951 -0.000001309 0.000001786 9 7 -0.000000154 0.000001296 -0.000000039 10 6 -0.000000152 -0.000000029 0.000000032 11 6 0.000000032 -0.000000217 -0.000000809 12 6 -0.000000022 -0.000000488 0.000000574 13 6 -0.000000016 0.000000160 -0.000000145 14 6 0.000000037 0.000000498 -0.000001167 15 6 -0.000000066 0.000000473 -0.000000341 16 6 -0.000000006 -0.000000492 -0.000000109 17 6 -0.000000063 0.000000766 0.000000214 18 6 0.000000148 -0.000000962 -0.000000772 19 6 0.000000168 -0.000000358 -0.000000084 20 6 -0.000000177 0.000000885 0.000000141 21 6 0.000000124 -0.000000720 0.000001973 22 6 0.000000109 -0.000000252 -0.000000544 23 6 -0.000000003 0.000000343 -0.000000072 24 6 0.000000076 -0.000000182 -0.000000567 25 6 0.000000906 0.000000842 0.000003128 26 6 0.000000164 -0.000000386 -0.000000530 27 6 -0.000000102 0.000000566 -0.000000400 28 6 0.000000067 -0.000000130 -0.000000424 29 6 -0.000000166 0.000001007 -0.000000167 30 6 -0.000000020 0.000000634 -0.000000305 31 6 -0.000000144 0.000000953 -0.000000123 32 1 0.000000183 -0.000000664 -0.000000981 33 1 -0.000000006 -0.000000596 0.000000578 34 1 0.000000094 -0.000001085 0.000000440 35 1 -0.000000017 0.000000913 -0.000001063 36 1 0.000000036 0.000000693 -0.000001213 37 1 0.000000089 0.000000335 -0.000001772 38 1 -0.000000197 0.000000743 0.000000844 39 1 -0.000000196 0.000001176 0.000000269 40 1 0.000000118 -0.000000809 -0.000000283 41 1 -0.000000213 0.000001417 0.000000216 42 1 0.000000072 -0.000001325 0.000001542 43 1 0.000000234 -0.000001477 -0.000000897 44 1 -0.000000320 0.000000436 0.000002603 45 1 0.000000223 -0.000000929 -0.000000875 46 1 -0.000000067 0.000000880 -0.000000207 47 1 0.000000124 -0.000000349 -0.000000575 48 1 -0.000000224 0.000001518 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003128 RMS 0.000000769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000731 RMS 0.000000132 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= -3.73D-11 DEPred=-3.83D-11 R= 9.74D-01 Trust test= 9.74D-01 RLast= 3.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.29026251D-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: 0.66306 0.33694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 -0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 -0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 -0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 -0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 -0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 -0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 -0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 -0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 -0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.944150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743407 -1.730750 2.573135 2 9 0 -3.567916 -1.090236 1.752929 3 9 0 -7.014342 -1.105432 -1.411764 4 8 0 -0.869915 0.259129 -1.274019 5 7 0 -2.106317 2.040719 0.703487 6 7 0 1.543506 -1.027872 0.242234 7 7 0 -1.797470 2.734078 -0.414081 8 7 0 -3.462458 3.760846 0.708595 9 7 0 8.630863 0.988184 -1.660704 10 6 0 -1.555182 -0.221010 -0.146501 11 6 0 -0.890256 -1.574973 0.260692 12 6 0 -1.417055 0.802588 1.005381 13 6 0 -3.035681 -0.462138 -0.472677 14 6 0 -0.804276 -2.529796 -0.933116 15 6 0 0.472518 -1.397053 0.874958 16 6 0 -3.968318 -0.881655 0.476788 17 6 0 -3.517370 -0.273627 -1.770357 18 6 0 2.644716 -0.978638 1.067317 19 6 0 -5.305809 -1.104438 0.193773 20 6 0 -4.851171 -0.484630 -2.105999 21 6 0 -3.101107 2.664937 1.355269 22 6 0 2.396623 -1.327547 2.372471 23 6 0 -5.725531 -0.896832 -1.112150 24 6 0 3.938131 -0.566817 0.502323 25 6 0 -2.640856 3.753589 -0.366380 26 6 0 5.121917 -0.608989 1.254152 27 6 0 3.997757 -0.117103 -0.824971 28 6 0 6.328523 -0.209944 0.703449 29 6 0 5.199923 0.283629 -1.386354 30 6 0 6.375439 0.240831 -0.624074 31 6 0 7.618771 0.652817 -1.196244 32 1 0 -1.537148 -2.017060 1.025089 33 1 0 -0.355845 1.022719 1.147681 34 1 0 -1.831622 0.413290 1.935272 35 1 0 -0.144041 -2.117004 -1.697067 36 1 0 -1.793259 -2.690961 -1.369761 37 1 0 -0.407318 -3.496444 -0.612091 38 1 0 -1.048426 1.217802 -1.335565 39 1 0 -2.809542 0.040324 -2.529201 40 1 0 -5.992637 -1.428046 0.966592 41 1 0 -5.212712 -0.335075 -3.117055 42 1 0 -3.517964 2.295146 2.281811 43 1 0 3.079461 -1.364549 3.209122 44 1 0 -2.653876 4.514883 -1.134198 45 1 0 5.107763 -0.963807 2.279567 46 1 0 3.082842 -0.086506 -1.406081 47 1 0 7.238777 -0.247435 1.292408 48 1 0 5.236082 0.631670 -2.413301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622014 4.273454 6.295632 0.000000 5 N 5.083354 3.611160 6.201715 2.934840 0.000000 6 N 2.562673 5.330358 8.716564 3.127298 4.790638 7 N 5.942575 4.738753 6.553851 2.779429 1.350959 8 N 7.164037 4.963340 6.386898 4.786864 2.190429 9 N 9.355745 12.836780 15.786629 9.536552 11.044649 10 C 3.867718 2.900772 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840326 12 C 3.680115 2.961049 6.388486 2.406320 1.448858 13 C 5.016757 2.372994 4.138292 2.419281 2.917426 14 C 3.915047 4.113985 6.389275 2.810449 5.026270 15 C 1.751724 4.146091 7.833723 3.027072 4.300938 16 C 5.226470 1.353649 3.590956 3.737220 3.472566 17 C 6.256465 3.617036 3.612382 2.745760 3.669765 18 C 2.539318 6.251344 9.972929 4.400744 5.641028 19 C 6.530440 2.334833 2.344533 4.867328 4.515371 20 C 7.399082 4.111548 2.355137 4.134702 4.669564 21 C 5.965362 3.804913 6.097996 4.204675 1.343158 22 C 1.713465 6.001322 10.145740 5.146329 5.865764 23 C 7.491588 3.591850 1.339521 4.993941 5.002445 24 C 3.981113 7.627497 11.131510 5.191809 6.585975 25 C 7.083217 5.367826 6.620445 4.021355 2.089084 26 C 4.708441 8.717429 12.435527 6.561046 7.718261 27 C 4.974110 8.051829 11.071922 4.902797 6.652225 28 C 6.082935 9.990787 13.539131 7.479834 8.729949 29 C 6.292520 9.413692 12.293023 6.070927 7.799740 30 C 6.769716 10.309810 13.480324 7.274470 8.771670 31 C 8.195135 11.699479 14.739942 8.498166 10.005627 32 H 2.771164 2.347929 6.063743 3.303352 4.110104 33 H 3.289660 3.892082 7.444150 2.590747 2.073110 34 H 3.410946 2.304030 6.353720 3.353833 2.059436 35 H 4.378513 4.967860 6.950231 2.520291 5.186506 36 H 4.785719 3.932292 5.456682 3.092695 5.175439 37 H 3.819359 4.623044 7.071717 3.841415 5.939488 38 H 5.213690 4.605829 6.402764 0.977092 2.440094 39 H 6.464827 4.493321 4.499085 2.320670 3.866055 40 H 6.931587 2.571326 2.608551 5.840306 5.215845 41 H 8.354731 5.195418 2.597564 4.754971 5.467233 42 H 5.869582 3.426809 6.118095 4.878674 2.132741 43 H 2.448618 6.810533 11.104260 6.191321 6.690766 44 H 8.018341 6.370897 7.118894 4.616656 3.130239 45 H 4.440945 8.692568 12.672467 7.060891 7.972086 46 H 4.900067 7.430976 10.148467 3.970037 5.991890 47 H 6.784565 10.849286 14.532726 8.520214 9.639152 48 H 7.115455 9.891047 12.413440 6.222536 8.100038 6 7 8 9 10 6 N 0.000000 7 N 5.073966 0.000000 8 N 6.943269 2.255402 0.000000 9 N 7.610275 10.646706 12.631296 0.000000 10 C 3.225524 2.977054 4.497118 10.368726 0.000000 11 C 2.494566 4.454916 5.940354 10.045559 1.562417 12 C 3.563411 2.426982 3.608746 10.397265 1.547147 13 C 4.669058 3.428177 4.405807 11.816222 1.535060 14 C 3.024781 5.381840 7.023768 10.095911 2.552080 15 C 1.297555 4.886789 6.489656 8.870036 2.556956 16 C 5.518750 4.310424 4.675729 12.915284 2.578404 17 C 5.498352 3.720730 4.735524 12.214081 2.547520 18 C 1.376899 5.975936 7.738796 6.866182 4.436947 19 C 6.849914 5.235659 5.228190 14.214394 3.868259 20 C 6.833827 4.748448 5.279633 13.569551 3.843523 21 C 6.037227 2.198829 1.322792 12.228930 3.601928 22 C 2.314201 6.469319 7.936564 7.777845 4.815227 23 C 7.395297 5.394485 5.489132 14.490005 4.333707 24 C 2.452437 6.680780 8.575543 5.396151 5.542296 25 C 6.382920 1.324001 1.353016 11.677945 4.126073 26 C 3.742254 7.863651 9.648035 4.833224 6.833448 27 C 2.826973 6.471686 8.546643 4.835885 5.595199 28 C 4.876281 8.714809 10.565534 3.510769 7.929398 29 C 4.212093 7.477535 9.566436 3.513263 6.886461 30 C 5.070274 8.547328 10.533315 2.592311 7.958400 31 C 6.465507 9.675175 11.665414 1.162981 9.275071 32 H 3.328931 4.971145 6.098458 10.937707 2.144468 33 H 2.938076 2.728760 4.164274 9.415367 2.158745 34 H 4.041635 3.302526 3.920522 11.078138 2.193749 35 H 2.791936 5.283263 7.165767 9.308193 2.826723 36 H 4.061821 5.508575 6.980803 11.058168 2.766533 37 H 3.260281 6.386794 7.984131 10.143973 3.501833 38 H 3.774998 1.925952 4.058721 9.687470 1.934130 39 H 5.269812 3.571321 4.975129 11.512411 2.705361 40 H 7.581443 6.068686 5.778664 15.052827 4.731481 41 H 7.577022 5.328194 5.871589 13.982723 4.713250 42 H 6.389115 3.228094 2.150899 12.839220 4.010019 43 H 3.357817 7.328765 8.678652 7.750395 5.835049 44 H 7.087645 2.103157 2.149015 11.834701 4.960984 45 H 4.105943 8.283257 9.911558 5.634558 7.129684 46 H 2.443905 5.723392 7.881303 5.656883 4.807901 47 H 5.843634 9.667228 11.442184 3.490778 8.910942 48 H 4.841597 7.608407 9.757180 3.495432 7.210182 11 12 13 14 15 11 C 0.000000 12 C 2.546542 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076748 0.000000 15 C 1.505368 2.902743 3.872679 2.486452 0.000000 16 C 3.162571 3.102423 1.395453 3.836061 4.488341 17 C 3.566565 3.643390 1.396974 3.626589 4.917214 18 C 3.674546 4.435604 5.908067 4.278244 2.220476 19 C 4.441057 4.406571 2.451568 4.854413 5.825693 20 C 4.741194 4.809446 2.442182 4.683558 6.169302 21 C 4.905384 2.535113 3.622742 6.123511 5.431506 22 C 3.914640 4.577177 6.193038 4.755845 2.439171 23 C 5.071927 5.092635 2.798781 5.188195 6.527988 24 C 4.938430 5.550347 7.042417 5.329559 3.583102 25 C 5.643704 3.476756 4.235510 6.570780 6.145172 26 C 6.169790 6.694220 8.339658 6.602530 4.730934 27 C 5.215048 5.789318 7.050703 5.375156 4.117686 28 C 7.360035 7.817312 9.441143 7.677036 5.977578 29 C 6.577040 7.055077 8.319624 6.646141 5.503325 30 C 7.541239 7.980830 9.438552 7.701960 6.306682 31 C 8.915675 9.301383 10.737039 9.008106 7.717562 32 H 1.094629 2.822273 2.628057 2.152804 2.108484 33 H 2.796489 1.093103 3.465816 4.141397 2.572131 34 H 2.764702 1.090007 2.830963 4.236136 3.116195 35 H 2.164128 4.177057 3.549548 1.090838 2.741129 36 H 2.172377 4.241193 2.704816 1.093033 3.441905 37 H 2.164955 4.702920 4.016807 1.093180 2.718983 38 H 3.220659 2.405893 2.741525 3.777045 3.746618 39 H 3.751846 3.874705 2.129061 3.629614 4.942294 40 H 5.153074 5.090499 3.427544 5.633989 6.465879 41 H 5.624068 5.718022 3.427586 5.387086 7.027504 42 H 5.095841 2.875903 3.927138 6.401556 5.615649 43 H 4.949361 5.456337 7.194786 5.796495 3.499361 44 H 6.491719 4.459671 5.035288 7.286217 6.982982 45 H 6.358115 6.878732 8.610587 6.908391 4.862728 46 H 4.558419 5.182154 6.200699 4.615523 3.706004 47 H 8.301083 8.724011 10.427181 8.651753 6.875910 48 H 7.039285 7.482034 8.566475 6.976514 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820611 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755276 4.310217 6.809775 4.518624 4.996285 22 C 6.656194 7.297198 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799714 1.470285 9.264700 9.168529 25 C 4.894750 4.354067 7.237868 5.569217 5.086675 26 C 9.127487 9.159553 2.511588 10.493204 10.524664 27 C 8.107865 7.575975 2.480669 9.411111 8.948722 28 C 10.321217 10.152112 3.780705 11.679793 11.530568 29 C 9.427929 8.743523 3.760706 10.714193 10.106067 30 C 10.462561 9.972277 4.273898 11.786865 11.347209 31 C 11.807382 11.189349 5.703208 13.117349 12.554715 32 H 2.738680 3.843873 4.309070 3.965700 4.809865 33 H 4.138442 4.493407 3.607666 5.471461 5.750347 34 H 2.893014 4.128594 4.767432 4.172085 5.124042 35 H 4.569116 3.844835 4.088381 5.589670 4.998894 36 H 3.378493 2.996088 5.344813 4.159291 3.841975 37 H 4.550110 4.626074 4.298217 5.510565 5.572308 38 H 4.027172 2.917035 4.923158 5.084976 4.237064 39 H 3.350937 1.084173 6.612273 3.867353 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681439 4.797777 7.083168 4.371895 5.362600 43 H 7.574301 8.336876 2.219292 8.914748 9.587476 44 H 5.783222 4.907153 7.943584 6.353977 5.546858 45 H 9.253757 9.553595 2.745246 10.621337 10.892345 46 H 7.341412 6.612906 2.665625 8.600302 7.974770 47 H 11.254620 11.183735 4.657330 12.621731 12.560743 48 H 9.765437 8.823597 4.628496 10.997380 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870201 0.000000 23 C 5.065762 8.848586 0.000000 24 C 7.792472 2.540160 9.803152 0.000000 25 C 2.088318 7.661296 5.630081 7.918563 0.000000 26 C 8.851381 3.032192 11.106275 1.402987 9.050904 27 C 7.930136 3.775241 9.758728 1.402678 7.698295 28 C 9.879663 4.415259 12.209358 2.425239 9.864274 29 C 9.060586 4.958140 10.992462 2.425382 8.634743 30 C 9.979931 5.222075 12.164126 2.803843 9.679848 31 C 11.201546 6.627850 13.434242 4.233172 10.750042 32 H 4.947331 4.214904 4.833762 5.688160 6.037777 33 H 3.205689 3.820987 6.133925 4.623996 3.869278 34 H 2.649134 4.593442 5.115245 6.025281 4.136431 35 H 6.397495 4.862032 5.743167 4.889225 6.516799 36 H 6.149951 5.780857 4.329899 6.392614 6.577038 37 H 7.006398 4.633984 5.940659 5.357943 7.590260 38 H 3.680800 5.665395 5.137792 5.606108 3.147280 39 H 4.697096 7.280221 3.374801 7.422254 4.300534 40 H 5.026382 8.506837 2.162106 9.978848 6.313524 41 H 5.784516 9.435141 2.144341 9.843350 5.558582 42 H 1.081201 6.936459 5.155681 8.182344 3.147903 43 H 7.607427 1.080565 9.819370 2.949653 8.467679 44 H 3.133650 8.481643 6.222717 8.482714 1.081334 45 H 9.022620 2.737009 11.352026 2.164310 9.449655 46 H 7.310043 4.035906 8.850450 2.145746 6.970512 47 H 10.742396 5.077365 13.201397 3.408886 10.787351 48 H 9.372567 5.899549 11.143889 3.409092 8.716790 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137404 8.076998 7.516406 8.392070 33 H 5.716614 4.913695 6.811576 6.150946 7.004330 34 H 7.061210 6.471624 8.276097 7.777702 8.598596 35 H 6.222066 4.681308 7.161944 5.866646 7.015292 36 H 7.683696 6.360614 8.741681 7.599543 8.710860 37 H 6.510967 5.556073 7.609421 6.806584 7.744234 38 H 6.936637 5.244677 7.785590 6.318000 7.521600 39 H 8.811550 7.019153 9.696231 8.094247 9.382622 40 H 11.148401 10.234072 12.384022 11.564583 12.581124 41 H 11.224394 9.493888 12.157797 10.573603 11.867261 42 H 9.172656 8.482753 10.282023 9.669705 10.513981 43 H 2.926501 4.321261 4.262384 5.322711 5.304159 44 H 9.613596 8.111420 10.314283 8.924643 10.002813 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320174 3.263551 0.000000 34 H 9.958599 2.611848 1.780344 0.000000 35 H 8.257359 3.059553 4.242087 4.737531 0.000000 36 H 9.989858 2.501008 4.711167 4.534434 1.776647 37 H 9.054043 2.479002 4.849977 4.878906 1.774639 38 H 8.686709 4.034336 2.585389 3.458181 3.474122 39 H 10.530984 4.299395 4.528266 4.585516 3.528655 40 H 13.938374 4.494635 6.149184 4.652193 6.463421 41 H 13.012010 5.787591 6.604600 6.125180 5.557253 42 H 11.782231 4.908982 3.592258 2.550533 6.832414 43 H 6.639454 5.148674 4.663680 5.376071 5.918432 44 H 10.974820 6.969640 4.762681 5.188528 7.113228 45 H 4.582564 6.843822 5.922707 7.083079 6.687670 46 H 4.600573 5.566142 4.424551 5.963757 3.823659 47 H 2.673619 8.956556 7.701462 9.117125 8.181580 48 H 2.675608 8.044559 6.641020 8.301218 6.083907 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812333 0.000000 39 H 3.136408 4.685587 2.431615 0.000000 40 H 4.968730 6.161680 6.061820 4.950633 0.000000 41 H 4.505097 6.273828 4.788154 2.502343 4.298725 42 H 6.416374 7.182848 4.510510 5.360217 4.660039 43 H 6.816813 5.595022 6.660493 8.341605 9.345370 44 H 7.260878 8.336725 3.672705 4.689557 7.132955 45 H 7.995297 6.722504 7.465070 9.317524 11.187418 46 H 5.528189 4.943614 4.332848 5.999807 9.475950 47 H 9.728085 8.523259 8.816513 10.754358 13.287976 48 H 7.844775 7.220363 6.403132 8.068159 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240031 0.000000 43 H 10.480480 7.601268 0.000000 44 H 5.831077 4.164493 9.289957 0.000000 45 H 11.663235 9.220843 2.266865 10.095191 0.000000 46 H 8.473809 7.927387 4.788894 7.359120 4.295808 47 H 13.209490 11.097347 4.713984 11.244229 2.455380 48 H 10.516994 10.071968 6.344095 8.886331 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702040694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000005 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000171 0.000000054 -0.000000682 2 9 0.000000086 -0.000001111 -0.000000353 3 9 -0.000000007 0.000000411 -0.000000011 4 8 -0.000000169 0.000000669 0.000000185 5 7 -0.000000074 -0.000001106 0.000001220 6 7 0.000000089 0.000000745 -0.000000529 7 7 0.000000412 0.000000868 0.000002566 8 7 0.000000799 0.000000430 0.000002770 9 7 -0.000000095 0.000001324 -0.000000082 10 6 0.000000147 0.000000011 0.000000188 11 6 0.000000093 -0.000000165 -0.000000623 12 6 0.000000073 -0.000000690 0.000000650 13 6 -0.000000018 0.000000093 -0.000000103 14 6 0.000000114 0.000000313 -0.000001416 15 6 0.000000311 -0.000001725 -0.000000851 16 6 -0.000000042 -0.000000458 0.000000061 17 6 -0.000000108 0.000000766 0.000000170 18 6 -0.000000123 -0.000000017 -0.000000636 19 6 0.000000185 -0.000000361 -0.000000047 20 6 -0.000000178 0.000000880 0.000000173 21 6 -0.000000152 -0.000001256 0.000001311 22 6 0.000000476 -0.000002234 -0.000001099 23 6 -0.000000078 0.000000359 -0.000000222 24 6 0.000000068 0.000000056 -0.000000462 25 6 -0.000001591 -0.000000575 0.000001276 26 6 0.000000094 -0.000000510 -0.000000677 27 6 -0.000000029 0.000000686 -0.000000302 28 6 0.000000046 -0.000000098 -0.000000392 29 6 -0.000000120 0.000000929 -0.000000196 30 6 -0.000000067 0.000000686 -0.000000385 31 6 -0.000000213 0.000000916 -0.000000066 32 1 0.000000187 -0.000000535 -0.000000880 33 1 0.000000063 -0.000000696 0.000000671 34 1 0.000000169 -0.000001196 0.000000323 35 1 -0.000000026 0.000000880 -0.000001090 36 1 0.000000036 0.000000612 -0.000001290 37 1 0.000000109 0.000000290 -0.000001774 38 1 -0.000000156 0.000000510 0.000000771 39 1 -0.000000149 0.000001237 0.000000277 40 1 0.000000098 -0.000000812 -0.000000310 41 1 -0.000000215 0.000001407 0.000000247 42 1 0.000000044 -0.000001423 0.000001483 43 1 0.000000332 -0.000001702 -0.000000922 44 1 -0.000000238 0.000000513 0.000002674 45 1 0.000000184 -0.000001032 -0.000000818 46 1 -0.000000094 0.000000890 -0.000000205 47 1 0.000000095 -0.000000368 -0.000000610 48 1 -0.000000198 0.000001533 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 RMS 0.000000787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000810 RMS 0.000000162 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= 1.96D-11 DEPred=-8.94D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-7.39349379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414377D-03 Quartic linear search produced a step of -0.57371. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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-3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.653175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730739 2.573140 2 9 0 -3.567917 -1.090230 1.752933 3 9 0 -7.014347 -1.105431 -1.411756 4 8 0 -0.869917 0.259113 -1.274027 5 7 0 -2.106306 2.040717 0.703474 6 7 0 1.543501 -1.027872 0.242236 7 7 0 -1.797459 2.734070 -0.414097 8 7 0 -3.462428 3.760860 0.708585 9 7 0 8.630854 0.988207 -1.660696 10 6 0 -1.555183 -0.221019 -0.146505 11 6 0 -0.890259 -1.574980 0.260694 12 6 0 -1.417050 0.802584 1.005372 13 6 0 -3.035683 -0.462144 -0.472677 14 6 0 -0.804278 -2.529810 -0.933109 15 6 0 0.472515 -1.397057 0.874960 16 6 0 -3.968321 -0.881654 0.476791 17 6 0 -3.517374 -0.273638 -1.770357 18 6 0 2.644711 -0.978637 1.067319 19 6 0 -5.305812 -1.104434 0.193779 20 6 0 -4.851175 -0.484638 -2.105997 21 6 0 -3.101086 2.664948 1.355260 22 6 0 2.396620 -1.327548 2.372473 23 6 0 -5.725535 -0.896833 -1.112145 24 6 0 3.938126 -0.566813 0.502325 25 6 0 -2.640839 3.753587 -0.366399 26 6 0 5.121918 -0.609024 1.254141 27 6 0 3.997744 -0.117057 -0.824955 28 6 0 6.328523 -0.209973 0.703440 29 6 0 5.199909 0.283680 -1.386337 30 6 0 6.375432 0.240845 -0.624068 31 6 0 7.618763 0.652836 -1.196237 32 1 0 -1.537151 -2.017063 1.025093 33 1 0 -0.355839 1.022710 1.147671 34 1 0 -1.831619 0.413291 1.935265 35 1 0 -0.144042 -2.117022 -1.697061 36 1 0 -1.793260 -2.690976 -1.369755 37 1 0 -0.407322 -3.496457 -0.612078 38 1 0 -1.048425 1.217786 -1.335577 39 1 0 -2.809545 0.040308 -2.529204 40 1 0 -5.992640 -1.428037 0.966600 41 1 0 -5.212717 -0.335086 -3.117053 42 1 0 -3.517940 2.295165 2.281806 43 1 0 3.079459 -1.364547 3.209123 44 1 0 -2.653855 4.514878 -1.134220 45 1 0 5.107770 -0.963879 2.279544 46 1 0 3.082825 -0.086433 -1.406056 47 1 0 7.238783 -0.247495 1.292389 48 1 0 5.236063 0.631753 -2.413272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083342 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716563 3.127294 4.790624 7 N 5.942565 4.738756 6.553855 2.779430 1.350959 8 N 7.164023 4.963352 6.386921 4.786867 2.190430 9 N 9.355744 12.836774 15.786628 9.536548 11.044623 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113989 6.389281 2.810449 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300933 16 C 5.226466 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251341 9.972928 4.400743 5.641015 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965348 3.804923 6.098012 4.204677 1.343158 22 C 1.713465 6.001321 10.145739 5.146331 5.865758 23 C 7.491586 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627494 11.131509 5.191807 6.585958 25 C 7.083206 5.367831 6.620454 4.021356 2.089085 26 C 4.708440 8.717430 12.435528 6.561051 7.718264 27 C 4.974109 8.051819 11.071918 4.902784 6.652181 28 C 6.082935 9.990787 13.539132 7.479837 8.729946 29 C 6.292520 9.413683 12.293020 6.070915 7.799697 30 C 6.769715 10.309805 13.480323 7.274466 8.771647 31 C 8.195134 11.699473 14.739941 8.498162 10.005602 32 H 2.771164 2.347931 6.063744 3.303352 4.110104 33 H 3.289646 3.892082 7.444151 2.590749 2.073110 34 H 3.410935 2.304029 6.353718 3.353833 2.059436 35 H 4.378514 4.967864 6.950239 2.520291 5.186506 36 H 4.785721 3.932299 5.456690 3.092693 5.175442 37 H 3.819363 4.623047 7.071724 3.841415 5.939488 38 H 5.213685 4.605830 6.402762 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571326 2.608550 5.840306 5.215849 41 H 8.354729 5.195418 2.597564 4.754969 5.467235 42 H 5.869566 3.426822 6.118114 4.878677 2.132741 43 H 2.448619 6.810532 11.104260 6.191323 6.690759 44 H 8.018329 6.370903 7.118904 4.616657 3.130240 45 H 4.440944 8.692573 12.672469 7.060901 7.972107 46 H 4.900066 7.430961 10.148462 3.970013 5.991825 47 H 6.784564 10.849289 14.532728 8.520221 9.639161 48 H 7.115454 9.891034 12.413436 6.222518 8.099980 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943253 2.255401 0.000000 9 N 7.610276 10.646678 12.631254 0.000000 10 C 3.225519 2.977055 4.497123 10.368720 0.000000 11 C 2.494565 4.454915 5.940358 10.045559 1.562417 12 C 3.563399 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428180 4.405820 11.816218 1.535060 14 C 3.024785 5.381841 7.023777 10.095917 2.552081 15 C 1.297555 4.886784 6.489651 8.870036 2.556955 16 C 5.518748 4.310427 4.675745 12.915279 2.578404 17 C 5.498350 3.720733 4.735540 12.214079 2.547520 18 C 1.376899 5.975923 7.738777 6.866181 4.436943 19 C 6.849912 5.235664 5.228209 14.214390 3.868260 20 C 6.833826 4.748451 5.279653 13.569550 3.843523 21 C 6.037212 2.198828 1.322792 12.228895 3.601932 22 C 2.314201 6.469313 7.936553 7.777843 4.815226 23 C 7.395296 5.394489 5.489154 14.490003 4.333707 24 C 2.452437 6.680763 8.575517 5.396151 5.542292 25 C 6.382906 1.324002 1.353016 11.677911 4.126075 26 C 3.742252 7.863655 9.648032 4.833224 6.833450 27 C 2.826975 6.471639 8.546587 4.835885 5.595185 28 C 4.876280 8.714807 10.565523 3.510769 7.929398 29 C 4.212094 7.477488 9.566377 3.513263 6.886449 30 C 5.070274 8.547304 10.533279 2.592311 7.958394 31 C 6.465507 9.675149 11.665374 1.162981 9.275065 32 H 3.328931 4.971146 6.098463 10.937707 2.144467 33 H 2.938059 2.728762 4.164272 9.415347 2.158745 34 H 4.041625 3.302527 3.920523 11.078123 2.193748 35 H 2.791938 5.283264 7.165774 9.308199 2.826725 36 H 4.061823 5.508578 6.980817 11.058174 2.766534 37 H 3.260287 6.386794 7.984138 10.143985 3.501833 38 H 3.774991 1.925953 4.058723 9.687459 1.934130 39 H 5.269810 3.571323 4.975142 11.512409 2.705360 40 H 7.581442 6.068691 5.778684 15.052824 4.731482 41 H 7.577022 5.328197 5.871609 13.982723 4.713250 42 H 6.389101 3.228093 2.150899 12.839184 4.010024 43 H 3.357817 7.328759 8.678639 7.750392 5.835049 44 H 7.087631 2.103157 2.149015 11.834663 4.960986 45 H 4.105939 8.283279 9.911578 5.634558 7.129691 46 H 2.443909 5.723320 7.881225 5.656883 4.807879 47 H 5.843633 9.667238 11.442188 3.490778 8.910946 48 H 4.841600 7.608342 9.757103 3.495431 7.210165 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902738 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488341 17 C 3.566566 3.643389 1.396974 3.626594 4.917213 18 C 3.674545 4.435594 5.908065 4.278245 2.220476 19 C 4.441058 4.406571 2.451568 4.854418 5.825693 20 C 4.741195 4.809446 2.442182 4.683563 6.169302 21 C 4.905387 2.535113 3.622752 6.123517 5.431500 22 C 3.914640 4.577173 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938430 5.550335 7.042414 5.329561 3.583102 25 C 5.643705 3.476756 4.235515 6.570783 6.145167 26 C 6.169788 6.694224 8.339660 6.602521 4.730932 27 C 5.215050 5.789286 7.050694 5.375173 4.117687 28 C 7.360033 7.817311 9.441144 7.677030 5.977576 29 C 6.577042 7.055047 8.319616 6.646157 5.503326 30 C 7.541239 7.980815 9.438548 7.701965 6.306682 31 C 8.915675 9.301367 10.737035 9.008112 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141394 2.572123 34 H 2.764700 1.090007 2.830961 4.236135 3.116190 35 H 2.164129 4.177056 3.549553 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751846 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090501 3.427544 5.633995 6.465879 41 H 5.624069 5.718022 3.427586 5.387091 7.027504 42 H 5.095844 2.875903 3.927149 6.401564 5.615644 43 H 4.949361 5.456333 7.194786 5.796494 3.499361 44 H 6.491720 4.459672 5.035294 7.286221 6.982978 45 H 6.358109 6.878749 8.610591 6.908371 4.862724 46 H 4.558423 5.182105 6.200685 4.615554 3.706007 47 H 8.301080 8.724018 10.427185 8.651742 6.875909 48 H 7.039289 7.481994 8.566464 6.976538 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755288 4.310227 6.809758 4.518639 4.996298 22 C 6.656193 7.297197 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799712 1.470285 9.264698 9.168528 25 C 4.894756 4.354073 7.237854 5.569224 5.086683 26 C 9.127488 9.159554 2.511587 10.493205 10.524665 27 C 8.107856 7.575968 2.480669 9.411104 8.948718 28 C 10.321217 10.152114 3.780704 11.679794 11.530570 29 C 9.427921 8.743517 3.760706 10.714187 10.106063 30 C 10.462557 9.972275 4.273898 11.786862 11.347208 31 C 11.807378 11.189347 5.703207 13.117346 12.554714 32 H 2.738681 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607651 5.471461 5.750348 34 H 2.893013 4.128592 4.767423 4.172084 5.124040 35 H 4.569122 3.844842 4.088381 5.589676 4.998901 36 H 3.378501 2.996093 5.344813 4.159299 3.841982 37 H 4.550114 4.626078 4.298220 5.510570 5.572313 38 H 4.027172 2.917033 4.923154 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681454 4.797789 7.083151 4.371913 5.362615 43 H 7.574300 8.336876 2.219292 8.914748 9.587476 44 H 5.783229 4.907160 7.943569 6.353985 5.546867 45 H 9.253762 9.553598 2.745244 10.621340 10.892347 46 H 7.341399 6.612895 2.665625 8.600292 7.974762 47 H 11.254622 11.183738 4.657330 12.621733 12.560746 48 H 9.765426 8.823589 4.628496 10.997372 10.153478 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065777 8.848586 0.000000 24 C 7.792450 2.540159 9.803151 0.000000 25 C 2.088318 7.661289 5.630089 7.918543 0.000000 26 C 8.851379 3.032192 11.106276 1.402987 9.050907 27 C 7.930087 3.775239 9.758723 1.402679 7.698243 28 C 9.879654 4.415258 12.209359 2.425239 9.864270 29 C 9.060536 4.958138 10.992458 2.425382 8.634690 30 C 9.979900 5.222074 12.164124 2.803842 9.679819 31 C 11.201512 6.627849 13.434240 4.233172 10.750010 32 H 4.947335 4.214904 4.833763 5.688160 6.037779 33 H 3.205686 3.820980 6.133926 4.623980 3.869279 34 H 2.649134 4.593439 5.115243 6.025270 4.136432 35 H 6.397500 4.862030 5.743175 4.889227 6.516802 36 H 6.149962 5.780857 4.329907 6.392616 6.577044 37 H 7.006403 4.633983 5.940665 5.357949 7.590263 38 H 3.680801 5.665395 5.137790 5.606101 3.147280 39 H 4.697104 7.280221 3.374801 7.422252 4.300538 40 H 5.026397 8.506837 2.162106 9.978846 6.313532 41 H 5.784529 9.435141 2.144341 9.843349 5.558589 42 H 1.081201 6.936447 5.155699 8.182322 3.147903 43 H 7.607416 1.080565 9.819370 2.949652 8.467671 44 H 3.133651 8.481636 6.222726 8.482693 1.081334 45 H 9.022639 2.737010 11.352028 2.164310 9.449680 46 H 7.309973 4.035904 8.850442 2.145746 6.970435 47 H 10.742400 5.077365 13.201400 3.408886 10.787361 48 H 9.372501 5.899547 11.143883 3.409092 8.716715 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137407 8.076996 7.516408 8.392070 33 H 5.716617 4.913655 6.811574 6.150911 7.004311 34 H 7.061214 6.471596 8.276097 7.777675 8.598582 35 H 6.222056 4.681326 7.161937 5.866663 7.015296 36 H 7.683687 6.360629 8.741675 7.599558 8.710864 37 H 6.510955 5.556101 7.609413 6.806611 7.744244 38 H 6.936643 5.244651 7.785593 6.317976 7.521590 39 H 8.811552 7.019146 9.696233 8.094241 9.382620 40 H 11.148402 10.234066 12.384022 11.564577 12.581121 41 H 11.224396 9.493885 12.157798 10.573601 11.867260 42 H 9.172653 8.482705 10.282013 9.669656 10.513950 43 H 2.926502 4.321258 4.262383 5.322708 5.304156 44 H 9.613599 8.111365 10.314278 8.924585 10.002782 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263548 0.000000 34 H 9.958584 2.611846 1.780343 0.000000 35 H 8.257364 3.059554 4.242084 4.737530 0.000000 36 H 9.989863 2.501010 4.711166 4.534435 1.776647 37 H 9.054054 2.479002 4.849973 4.878904 1.774639 38 H 8.686699 4.034336 2.585392 3.458181 3.474123 39 H 10.530983 4.299394 4.528267 4.585514 3.528661 40 H 13.938371 4.494637 6.149185 4.652193 6.463427 41 H 13.012010 5.787591 6.604601 6.125178 5.557261 42 H 11.782197 4.908988 3.592254 2.550533 6.832420 43 H 6.639451 5.148674 4.663673 5.376068 5.918430 44 H 10.974784 6.969642 4.762682 5.188528 7.113231 45 H 4.582565 6.843816 5.922727 7.083096 6.687649 46 H 4.600573 5.566147 4.424492 5.963716 3.823695 47 H 2.673619 8.956552 7.701470 9.117133 8.181567 48 H 2.675608 8.044564 6.640974 8.301182 6.083934 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812333 0.000000 39 H 3.136411 4.685590 2.431613 0.000000 40 H 4.968738 6.161685 6.061820 4.950633 0.000000 41 H 4.505103 6.273834 4.788152 2.502344 4.298725 42 H 6.416387 7.182854 4.510511 5.360225 4.660058 43 H 6.816812 5.595020 6.660494 8.341606 9.345369 44 H 7.260884 8.336728 3.672705 4.689562 7.132963 45 H 7.995278 6.722474 7.465086 9.317528 11.187421 46 H 5.528216 4.943661 4.332803 5.999796 9.475941 47 H 9.728074 8.523242 8.816523 10.754362 13.287979 48 H 7.844797 7.220402 6.403097 8.068151 11.905883 41 42 43 44 45 41 H 0.000000 42 H 6.240046 0.000000 43 H 10.480481 7.601255 0.000000 44 H 5.831086 4.164493 9.289949 0.000000 45 H 11.663237 9.220860 2.266870 10.095216 0.000000 46 H 8.473804 7.927322 4.788890 7.359039 4.295808 47 H 13.209493 11.097349 4.713985 11.244239 2.455381 48 H 10.516991 10.071905 6.344091 8.886250 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706424269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 315 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1476 492. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000255 -0.000001350 -0.000000932 2 9 0.000000169 -0.000001115 -0.000000253 3 9 -0.000000049 0.000000417 -0.000000040 4 8 -0.000000086 0.000000615 0.000000239 5 7 -0.000000060 -0.000000438 0.000001362 6 7 0.000000095 -0.000000041 -0.000000644 7 7 -0.000000134 0.000000143 0.000001605 8 7 -0.000000147 -0.000000594 0.000002352 9 7 -0.000000173 0.000001277 -0.000000034 10 6 -0.000000024 -0.000000025 0.000000069 11 6 0.000000090 -0.000000233 -0.000000750 12 6 0.000000006 -0.000000616 0.000000576 13 6 -0.000000021 0.000000121 -0.000000038 14 6 0.000000050 0.000000446 -0.000001253 15 6 0.000000098 -0.000000412 -0.000000673 16 6 0.000000030 -0.000000450 -0.000000166 17 6 -0.000000097 0.000000774 0.000000183 18 6 0.000000079 -0.000000451 -0.000000677 19 6 0.000000086 -0.000000359 -0.000000147 20 6 -0.000000140 0.000000884 0.000000144 21 6 -0.000000055 -0.000000901 0.000001666 22 6 0.000000233 -0.000001194 -0.000000806 23 6 -0.000000029 0.000000320 -0.000000031 24 6 0.000000084 -0.000000094 -0.000000535 25 6 -0.000000189 0.000000066 0.000002216 26 6 0.000000123 -0.000000400 -0.000000619 27 6 -0.000000049 0.000000584 -0.000000331 28 6 0.000000054 -0.000000090 -0.000000521 29 6 -0.000000089 0.000000974 -0.000000150 30 6 -0.000000052 0.000000630 -0.000000290 31 6 -0.000000145 0.000000975 -0.000000122 32 1 0.000000178 -0.000000624 -0.000000913 33 1 0.000000046 -0.000000635 0.000000611 34 1 0.000000128 -0.000001133 0.000000402 35 1 -0.000000027 0.000000889 -0.000001067 36 1 0.000000032 0.000000644 -0.000001257 37 1 0.000000110 0.000000306 -0.000001785 38 1 -0.000000162 0.000000674 0.000000778 39 1 -0.000000184 0.000001209 0.000000271 40 1 0.000000131 -0.000000805 -0.000000296 41 1 -0.000000210 0.000001412 0.000000235 42 1 0.000000066 -0.000001373 0.000001499 43 1 0.000000290 -0.000001586 -0.000000898 44 1 -0.000000294 0.000000484 0.000002636 45 1 0.000000199 -0.000000974 -0.000000823 46 1 -0.000000100 0.000000885 -0.000000212 47 1 0.000000096 -0.000000355 -0.000000594 48 1 -0.000000207 0.000001516 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002636 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000015 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= -1.36D-12 DEPred=-7.65D-11 R= 1.78D-02 Trust test= 1.78D-02 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.89988273D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Quartic linear search produced a step of -0.63701. Iteration 1 RMS(Cart)= 0.00008910 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 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65332 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 -0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 0.00000 2.49972 R14 2.55683 0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 -0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 -0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 -0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 -0.00000 -0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 -0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 0.00000 -0.00000 1.94741 A22 1.89324 0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 0.00000 1.90721 A27 2.14985 0.00000 -0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 -0.00000 0.00000 0.00000 1.98153 A37 2.10954 0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 -0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 -0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 -0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 -0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 -0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 -0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 -0.00000 0.00000 0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 -0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 -0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06954 A61 2.08604 0.00000 -0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 -0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 -0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 0.00000 -0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 -0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 -0.00000 -0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 -0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00001 -0.00002 -0.00001 0.00648 D2 3.12269 0.00000 0.00000 -0.00001 -0.00001 3.12268 D3 -0.00446 -0.00000 -0.00001 0.00002 0.00001 -0.00445 D4 3.13255 0.00000 -0.00000 0.00002 0.00002 3.13257 D5 -2.79056 0.00000 -0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 0.00000 -0.71127 D7 1.41281 -0.00000 -0.00000 0.00000 0.00000 1.41281 D8 3.11001 -0.00000 -0.00000 -0.00001 -0.00001 3.11000 D9 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 -0.00000 -0.00001 -0.00001 -0.99091 D11 1.09354 -0.00000 -0.00000 -0.00001 -0.00001 1.09353 D12 -3.12849 -0.00000 -0.00000 -0.00001 -0.00001 -3.12850 D13 2.11112 -0.00000 -0.00001 -0.00002 -0.00003 2.11109 D14 -2.08762 -0.00000 -0.00001 -0.00002 -0.00003 -2.08766 D15 -0.02647 -0.00000 -0.00001 -0.00002 -0.00003 -0.02650 D16 -0.00550 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D17 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 0.00000 0.00001 0.00001 0.00001 -3.11080 D19 0.03747 0.00000 0.00000 0.00002 0.00002 0.03749 D20 -0.00657 -0.00000 -0.00001 0.00001 0.00001 -0.00657 D21 -3.12136 -0.00000 -0.00000 0.00001 0.00001 -3.12135 D22 0.00307 -0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13376 -0.00000 0.00000 -0.00001 -0.00001 -3.13377 D24 0.00493 -0.00000 -0.00001 0.00001 0.00000 0.00493 D25 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D26 0.00789 -0.00000 -0.00000 0.00001 0.00001 0.00790 D27 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D28 -0.00811 0.00000 0.00001 -0.00001 -0.00001 -0.00812 D29 3.13872 0.00000 -0.00000 0.00000 0.00000 3.13872 D30 -0.90783 -0.00000 -0.00000 0.00000 0.00000 -0.90783 D31 1.25810 -0.00000 -0.00000 0.00001 0.00000 1.25810 D32 -2.97603 -0.00000 -0.00000 0.00000 0.00000 -2.97603 D33 -2.97807 -0.00000 -0.00000 0.00001 0.00000 -2.97807 D34 -0.81215 -0.00000 -0.00000 0.00001 0.00000 -0.81214 D35 1.23691 -0.00000 -0.00000 0.00000 0.00000 1.23691 D36 1.18837 -0.00000 -0.00000 0.00000 0.00000 1.18838 D37 -2.92889 -0.00000 -0.00000 0.00000 0.00000 -2.92888 D38 -0.87983 -0.00000 -0.00000 0.00000 0.00000 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 0.00000 0.00001 -0.92102 D41 -3.02089 0.00000 0.00000 0.00000 0.00001 -3.02088 D42 -3.06912 0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 0.00000 0.00001 1.12959 D44 -0.97028 0.00000 0.00000 0.00000 0.00001 -0.97027 D45 -0.96422 0.00000 0.00000 0.00000 0.00001 -0.96421 D46 -3.04869 0.00000 0.00000 0.00000 0.00001 -3.04868 D47 1.13463 0.00000 0.00000 0.00001 0.00001 1.13464 D48 -3.08908 0.00000 -0.00000 0.00000 0.00000 -3.08907 D49 0.05976 0.00000 0.00000 0.00000 0.00000 0.05977 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99973 D52 -0.97765 0.00000 -0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 -0.00000 0.00000 0.00000 2.17120 D54 1.12554 -0.00000 -0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 -0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 -0.00000 0.00000 0.00000 -3.06659 D57 -1.06945 0.00000 -0.00000 0.00000 0.00000 -1.06945 D58 3.11187 0.00000 -0.00000 0.00000 0.00000 3.11187 D59 1.02160 0.00000 -0.00000 0.00000 0.00000 1.02160 D60 -3.11832 -0.00000 -0.00000 0.00000 0.00000 -3.11831 D61 1.06301 -0.00000 -0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 -0.00000 0.00000 0.00000 -1.02726 D63 1.93801 -0.00000 0.00000 0.00001 0.00001 1.93802 D64 -1.23222 -0.00000 -0.00000 0.00002 0.00001 -1.23220 D65 -2.16752 -0.00000 0.00000 0.00001 0.00002 -2.16751 D66 0.94544 -0.00000 -0.00001 0.00002 0.00002 0.94545 D67 -0.10038 -0.00000 0.00000 0.00001 0.00001 -0.10037 D68 3.01258 -0.00000 -0.00001 0.00002 0.00002 3.01259 D69 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D70 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D71 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D72 -0.00510 0.00000 -0.00000 0.00000 0.00000 -0.00510 D73 3.13905 0.00000 -0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D75 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 -0.00000 0.00000 0.00000 -3.13873 D78 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 -0.00000 0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 -0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 -0.00000 0.00000 0.00000 -0.00872 D85 0.00188 0.00000 0.00001 -0.00002 -0.00001 0.00187 D86 -3.13464 -0.00000 -0.00000 -0.00002 -0.00002 -3.13466 D87 3.13828 0.00000 0.00001 -0.00000 0.00000 3.13829 D88 0.00177 -0.00000 -0.00000 -0.00001 -0.00001 0.00176 D89 -3.04037 -0.00000 -0.00002 -0.00015 -0.00017 -3.04053 D90 0.10197 -0.00000 -0.00002 -0.00015 -0.00017 0.10180 D91 0.10662 -0.00000 -0.00002 -0.00016 -0.00018 0.10643 D92 -3.03423 -0.00000 -0.00002 -0.00016 -0.00018 -3.03442 D93 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 -0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 -0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 -0.00000 -0.00000 -0.00001 -0.00001 -3.13604 D102 0.01370 -0.00000 -0.00000 -0.00002 -0.00002 0.01368 D103 0.00483 -0.00000 -0.00000 -0.00001 -0.00001 0.00482 D104 -3.12863 -0.00000 -0.00000 -0.00002 -0.00002 -3.12865 D105 3.13690 0.00000 0.00000 0.00001 0.00001 3.13690 D106 -0.00270 0.00000 0.00000 0.00001 0.00001 -0.00269 D107 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00397 D108 3.13961 -0.00000 0.00000 0.00001 0.00001 3.13962 D109 -0.00239 -0.00000 0.00000 0.00000 0.00001 -0.00238 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00001 0.00002 3.13121 D112 -0.00659 0.00000 0.00000 0.00001 0.00001 -0.00658 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13683 0.00000 0.00000 0.00001 0.00001 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00001 -0.00320 D121 0.00181 -0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000590 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-7.386187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730792 2.573111 2 9 0 -3.567917 -1.090235 1.752927 3 9 0 -7.014350 -1.105399 -1.411757 4 8 0 -0.869919 0.259133 -1.274024 5 7 0 -2.106302 2.040712 0.703507 6 7 0 1.543500 -1.027858 0.242226 7 7 0 -1.797454 2.734086 -0.414051 8 7 0 -3.462448 3.760836 0.708631 9 7 0 8.630861 0.988191 -1.660701 10 6 0 -1.555182 -0.221012 -0.146505 11 6 0 -0.890259 -1.574979 0.260674 12 6 0 -1.417042 0.802575 1.005385 13 6 0 -3.035684 -0.462130 -0.472677 14 6 0 -0.804279 -2.529793 -0.933142 15 6 0 0.472516 -1.397066 0.874942 16 6 0 -3.968322 -0.881646 0.476788 17 6 0 -3.517375 -0.273610 -1.770355 18 6 0 2.644712 -0.978647 1.067308 19 6 0 -5.305813 -1.104421 0.193775 20 6 0 -4.851178 -0.484604 -2.105996 21 6 0 -3.101098 2.664917 1.355291 22 6 0 2.396625 -1.327606 2.372450 23 6 0 -5.725537 -0.896806 -1.112147 24 6 0 3.938127 -0.566814 0.502321 25 6 0 -2.640850 3.753589 -0.366347 26 6 0 5.121890 -0.608858 1.254194 27 6 0 3.997776 -0.117219 -0.825012 28 6 0 6.328496 -0.209813 0.703493 29 6 0 5.199943 0.283514 -1.386394 30 6 0 6.375436 0.240837 -0.624072 31 6 0 7.618768 0.652823 -1.196240 32 1 0 -1.537150 -2.017071 1.025068 33 1 0 -0.355830 1.022701 1.147677 34 1 0 -1.831602 0.413269 1.935275 35 1 0 -0.144040 -2.116998 -1.697088 36 1 0 -1.793261 -2.690951 -1.369791 37 1 0 -0.407326 -3.496445 -0.612122 38 1 0 -1.048426 1.217808 -1.335560 39 1 0 -2.809547 0.040340 -2.529199 40 1 0 -5.992643 -1.428028 0.966593 41 1 0 -5.212721 -0.335043 -3.117050 42 1 0 -3.517954 2.295116 2.281829 43 1 0 3.079468 -1.364652 3.209095 44 1 0 -2.653869 4.514892 -1.134156 45 1 0 5.107719 -0.963567 2.279647 46 1 0 3.082879 -0.086714 -1.406154 47 1 0 7.238732 -0.247205 1.292486 48 1 0 5.236120 0.631460 -2.413372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435145 0.000000 3 F 8.743744 4.679034 0.000000 4 O 4.622020 4.273456 6.295630 0.000000 5 N 5.083354 3.611153 6.201717 2.934842 0.000000 6 N 2.562673 5.330356 8.716563 3.127292 4.790611 7 N 5.942578 4.738751 6.553859 2.779436 1.350959 8 N 7.164039 4.963322 6.386885 4.786862 2.190430 9 N 9.355747 12.836779 15.786631 9.536554 11.044634 10 C 3.867719 2.900775 5.673228 1.404074 2.478235 11 C 2.835578 3.103491 6.365692 2.391585 3.840323 12 C 3.680115 2.961049 6.388490 2.406321 1.448858 13 C 5.016756 2.372995 4.138291 2.419280 2.917427 14 C 3.915040 4.114000 6.389285 2.810448 5.026271 15 C 1.751723 4.146095 7.833724 3.027075 4.300931 16 C 5.226469 1.353648 3.590955 3.737221 3.472563 17 C 6.256463 3.617036 3.612382 2.745757 3.669770 18 C 2.539318 6.251343 9.972929 4.400747 5.641011 19 C 6.530438 2.334832 2.344533 4.867327 4.515369 20 C 7.399079 4.111549 2.355137 4.134699 4.669569 21 C 5.965362 3.804892 6.097982 4.204671 1.343158 22 C 1.713465 6.001326 10.145741 5.146341 5.865772 23 C 7.491586 3.591850 1.339521 4.993939 5.002447 24 C 3.981114 7.627495 11.131511 5.191811 6.585953 25 C 7.083222 5.367812 6.620435 4.021356 2.089086 26 C 4.708440 8.717408 12.435520 6.561027 7.718175 27 C 4.974113 8.051848 11.071933 4.902827 6.652278 28 C 6.082935 9.990768 13.539125 7.479818 8.729873 29 C 6.292523 9.413708 12.293034 6.070951 7.799785 30 C 6.769718 10.309809 13.480326 7.274473 8.771653 31 C 8.195137 11.699478 14.739944 8.498168 10.005612 32 H 2.771159 2.347939 6.063744 3.303351 4.110101 33 H 3.289666 3.892086 7.444152 2.590745 2.073110 34 H 3.410937 2.304032 6.353728 3.353833 2.059437 35 H 4.378506 4.967875 6.950245 2.520294 5.186509 36 H 4.785714 3.932311 5.456694 3.092689 5.175441 37 H 3.819349 4.623056 7.071725 3.841416 5.939487 38 H 5.213694 4.605828 6.402761 0.977092 2.440095 39 H 6.464824 4.493321 4.499086 2.320665 3.866062 40 H 6.931587 2.571327 2.608548 5.840306 5.215843 41 H 8.354728 5.195418 2.597565 4.754967 5.467239 42 H 5.869580 3.426782 6.118077 4.878669 2.132741 43 H 2.448617 6.810540 11.104263 6.191340 6.690790 44 H 8.018346 6.370886 7.118886 4.616657 3.130241 45 H 4.440945 8.692533 12.672456 7.060859 7.971950 46 H 4.900070 7.431012 10.148487 3.970099 5.992012 47 H 6.784564 10.849257 14.532714 8.520187 9.639041 48 H 7.115458 9.891074 12.413457 6.222576 8.100128 6 7 8 9 10 6 N 0.000000 7 N 5.073942 0.000000 8 N 6.943244 2.255401 0.000000 9 N 7.610274 10.646691 12.631287 0.000000 10 C 3.225514 2.977059 4.497114 10.368724 0.000000 11 C 2.494567 4.454918 5.940349 10.045558 1.562416 12 C 3.563384 2.426982 3.608746 10.397251 1.547147 13 C 4.669053 3.428184 4.405799 11.816222 1.535061 14 C 3.024792 5.381847 7.023767 10.095911 2.552082 15 C 1.297555 4.886786 6.489649 8.870035 2.556955 16 C 5.518748 4.310427 4.675714 12.915284 2.578405 17 C 5.498348 3.720743 4.735520 12.214082 2.547520 18 C 1.376898 5.975923 7.738782 6.866183 4.436943 19 C 6.849913 5.235663 5.228173 14.214394 3.868260 20 C 6.833826 4.748460 5.279627 13.569553 3.843523 21 C 6.037200 2.198827 1.322792 12.228920 3.601921 22 C 2.314201 6.469330 7.936578 7.777848 4.815233 23 C 7.395296 5.394493 5.489120 14.490006 4.333707 24 C 2.452437 6.680761 8.575524 5.396152 5.542292 25 C 6.382898 1.324002 1.353016 11.677939 4.126071 26 C 3.742260 7.863563 9.647938 4.833224 6.833423 27 C 2.826966 6.471748 8.546713 4.835884 5.595220 28 C 4.876285 8.714730 10.565447 3.510770 7.929376 29 C 4.212087 7.477588 9.566500 3.513262 6.886479 30 C 5.070273 8.547311 10.533302 2.592311 7.958397 31 C 6.465505 9.675160 11.665403 1.162981 9.275069 32 H 3.328932 4.971148 6.098451 10.937705 2.144466 33 H 2.938041 2.728756 4.164279 9.415348 2.158744 34 H 4.041605 3.302528 3.920525 11.078118 2.193748 35 H 2.791945 5.283273 7.165769 9.308190 2.826727 36 H 4.061829 5.508583 6.980801 11.058166 2.766534 37 H 3.260300 6.386799 7.984127 10.143978 3.501833 38 H 3.774984 1.925959 4.058720 9.687468 1.934129 39 H 5.269807 3.571337 4.975130 11.512412 2.705359 40 H 7.581444 6.068688 5.778645 15.052828 4.731483 41 H 7.577021 5.328208 5.871585 13.982727 4.713250 42 H 6.389089 3.228093 2.150898 12.839210 4.010011 43 H 3.357817 7.328792 8.678686 7.750403 5.835061 44 H 7.087624 2.103157 2.149015 11.834695 4.960984 45 H 4.105955 8.283118 9.911398 5.634556 7.129646 46 H 2.443890 5.723533 7.881450 5.656882 4.807948 47 H 5.843640 9.667110 11.442051 3.490779 8.910910 48 H 4.841588 7.608514 9.757304 3.495431 7.210213 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530642 0.000000 14 C 1.531097 3.903594 3.076756 0.000000 15 C 1.505368 2.902734 3.872680 2.486452 0.000000 16 C 3.162576 3.102425 1.395454 3.836074 4.488343 17 C 3.566564 3.643392 1.396973 3.626593 4.917213 18 C 3.674546 4.435587 5.908066 4.278246 2.220476 19 C 4.441061 4.406573 2.451568 4.854425 5.825695 20 C 4.741194 4.809450 2.442182 4.683564 6.169302 21 C 4.905376 2.535113 3.622730 6.123506 5.431497 22 C 3.914639 4.577182 6.193042 4.755836 2.439170 23 C 5.071930 5.092638 2.798781 5.188205 6.527989 24 C 4.938431 5.550328 7.042415 5.329564 3.583102 25 C 5.643702 3.476757 4.235504 6.570780 6.145169 26 C 6.169797 6.694153 8.339641 6.602568 4.730938 27 C 5.215042 5.789355 7.050721 5.375122 4.117683 28 C 7.360040 7.817252 9.441128 7.677067 5.977580 29 C 6.577034 7.055106 8.319640 6.646112 5.503322 30 C 7.541239 7.980814 9.438552 7.701962 6.306682 31 C 8.915674 9.301368 10.737039 9.008107 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108483 33 H 2.796485 1.093103 3.465817 4.141392 2.572122 34 H 2.764697 1.090007 2.830967 4.236134 3.116180 35 H 2.164129 4.177056 3.549559 1.090838 2.741128 36 H 2.172377 4.241194 2.704823 1.093032 3.441905 37 H 2.164955 4.702918 4.016812 1.093180 2.718985 38 H 3.220658 2.405892 2.741523 3.777044 3.746618 39 H 3.751841 3.874707 2.129060 3.629612 4.942292 40 H 5.153081 5.090503 3.427545 5.634004 6.465883 41 H 5.624068 5.718026 3.427586 5.387091 7.027504 42 H 5.095831 2.875904 3.927124 6.401549 5.615639 43 H 4.949359 5.456355 7.194794 5.796479 3.499359 44 H 6.491718 4.459672 5.035285 7.286219 6.982980 45 H 6.358129 6.878627 8.610559 6.908458 4.862738 46 H 4.558407 5.182244 6.200736 4.615449 3.705998 47 H 8.301091 8.723927 10.427158 8.651800 6.875914 48 H 7.039276 7.482095 8.566503 6.976461 6.133502 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640055 6.820611 0.000000 19 C 1.385139 2.783265 7.999358 0.000000 20 C 2.758233 1.391475 8.154894 2.424832 0.000000 21 C 3.755257 4.310208 6.809760 4.518606 4.996276 22 C 6.656197 7.297201 1.373578 8.007746 8.561412 23 C 2.369124 2.386963 8.649728 1.387337 1.386417 24 C 7.912756 7.799714 1.470286 9.264699 9.168530 25 C 4.894739 4.354064 7.237859 5.569203 5.086670 26 C 9.127470 9.159541 2.511589 10.493191 10.524656 27 C 8.107882 7.575991 2.480669 9.411125 8.948736 28 C 10.321202 10.152102 3.780706 11.679781 11.530561 29 C 9.427944 8.743538 3.760706 10.714206 10.106080 30 C 10.462561 9.972279 4.273899 11.786865 11.347212 31 C 11.807382 11.189351 5.703208 13.117350 12.554718 32 H 2.738685 3.843870 4.309069 3.965703 4.809864 33 H 4.138445 4.493407 3.607645 5.471463 5.750348 34 H 2.893019 4.128599 4.767409 4.172092 5.124050 35 H 4.569131 3.844845 4.088381 5.589685 4.998906 36 H 3.378510 2.996091 5.344814 4.159308 3.841981 37 H 4.550120 4.626076 4.298224 5.510575 5.572312 38 H 4.027170 2.917034 4.923155 5.084973 4.237062 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410834 41 H 3.842262 2.166000 8.925375 3.400319 1.084119 42 H 3.681416 4.797766 7.083152 4.371871 5.362587 43 H 7.574307 8.336884 2.219293 8.914752 9.587482 44 H 5.783213 4.907153 7.943575 6.353966 5.546856 45 H 9.253730 9.553575 2.745249 10.621316 10.892331 46 H 7.341446 6.612937 2.665624 8.600329 7.974795 47 H 11.254596 11.183718 4.657331 12.621712 12.560731 48 H 9.765462 8.823621 4.628496 10.997402 10.153504 21 22 23 24 25 21 C 0.000000 22 C 6.870212 0.000000 23 C 5.065748 8.848588 0.000000 24 C 7.792453 2.540161 9.803153 0.000000 25 C 2.088318 7.661313 5.630070 7.918548 0.000000 26 C 8.851291 3.032188 11.106266 1.402988 9.050814 27 C 7.930196 3.775247 9.758741 1.402679 7.698369 28 C 9.879583 4.415257 12.209350 2.425239 9.864192 29 C 9.060640 4.958146 10.992474 2.425383 8.634811 30 C 9.979917 5.222078 12.164128 2.803843 9.679838 31 C 11.201534 6.627853 13.434244 4.233172 10.750035 32 H 4.947322 4.214900 4.833763 5.688160 6.037773 33 H 3.205694 3.820997 6.133927 4.623971 3.869282 34 H 2.649136 4.593438 5.115252 6.025255 4.136434 35 H 6.397493 4.862022 5.743181 4.889229 6.516803 36 H 6.149946 5.780850 4.329911 6.392618 6.577037 37 H 7.006391 4.633970 5.940667 5.357955 7.590260 38 H 3.680797 5.665408 5.137789 5.606103 3.147281 39 H 4.697092 7.280224 3.374801 7.422254 4.300536 40 H 5.026363 8.506840 2.162105 9.978849 6.313510 41 H 5.784509 9.435144 2.144341 9.843352 5.558579 42 H 1.081200 6.936467 5.155663 8.182325 3.147902 43 H 7.607457 1.080565 9.819374 2.949655 8.467716 44 H 3.133651 8.481660 6.222709 8.482700 1.081334 45 H 9.022472 2.736999 11.352011 2.164312 9.449506 46 H 7.310173 4.035915 8.850474 2.145745 6.970668 47 H 10.742276 5.077361 13.201383 3.408886 10.787225 48 H 9.372671 5.899556 11.143909 3.409093 8.716918 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810166 6.137397 8.077003 7.516399 8.392069 33 H 5.716532 4.913736 6.811505 6.150977 7.004309 34 H 7.061137 6.471650 8.276033 7.777721 8.598574 35 H 6.222103 4.681269 7.161974 5.866612 7.015292 36 H 7.683730 6.360581 8.741710 7.599514 8.710861 37 H 6.511030 5.556026 7.609474 6.806545 7.744242 38 H 6.936593 5.244722 7.785552 6.318038 7.521597 39 H 8.811538 7.019168 9.696221 8.094261 9.382623 40 H 11.148389 10.234087 12.384011 11.564597 12.581125 41 H 11.224389 9.493900 12.157792 10.573616 11.867264 42 H 9.172568 8.482808 10.281946 9.669754 10.513967 43 H 2.926491 4.321273 4.262380 5.322724 5.304166 44 H 9.613504 8.111498 10.314198 8.924715 10.002803 45 H 1.085160 3.403995 2.131362 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399981 47 H 2.147855 3.873563 1.084823 3.408038 2.157930 48 H 3.873303 2.148697 3.408207 1.084923 2.156902 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320155 3.263550 0.000000 34 H 9.958578 2.611844 1.780343 0.000000 35 H 8.257357 3.059554 4.242080 4.737528 0.000000 36 H 9.989857 2.501011 4.711163 4.534437 1.776647 37 H 9.054049 2.479000 4.849972 4.878900 1.774640 38 H 8.686707 4.034334 2.585386 3.458180 3.474125 39 H 10.530986 4.299389 4.528264 4.585519 3.528660 40 H 13.938375 4.494642 6.149189 4.652202 6.463438 41 H 13.012014 5.787589 6.604601 6.125188 5.557264 42 H 11.782219 4.908971 3.592266 2.550536 6.832410 43 H 6.639460 5.148668 4.663707 5.376079 5.918417 44 H 10.974812 6.969638 4.762683 5.188530 7.113234 45 H 4.582563 6.843838 5.922582 7.082968 6.687734 46 H 4.600573 5.566129 4.424655 5.963829 3.823572 47 H 2.673619 8.956564 7.701363 9.117037 8.181626 48 H 2.675609 8.044549 6.641087 8.301267 6.083847 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812334 0.000000 39 H 3.136402 4.685585 2.431615 0.000000 40 H 4.968750 6.161693 6.061818 4.950633 0.000000 41 H 4.505100 6.273831 4.788152 2.502344 4.298725 42 H 6.416367 7.182837 4.510506 5.360210 4.660015 43 H 6.816799 5.594995 6.660517 8.341613 9.345374 44 H 7.260878 8.336726 3.672707 4.689563 7.132942 45 H 7.995359 6.722612 7.465000 9.317506 11.187397 46 H 5.528120 4.943510 4.332949 5.999838 9.475978 47 H 9.728130 8.523338 8.816455 10.754342 13.287958 48 H 7.844722 7.220289 6.403202 8.068183 11.905913 41 42 43 44 45 41 H 0.000000 42 H 6.240021 0.000000 43 H 10.480486 7.601296 0.000000 44 H 5.831077 4.164493 9.289995 0.000000 45 H 11.663226 9.220697 2.266836 10.095038 0.000000 46 H 8.473831 7.927505 4.788910 7.359283 4.295809 47 H 13.209482 11.097230 4.713975 11.244097 2.455377 48 H 10.517013 10.072064 6.344111 8.886470 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483285 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705355340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2303 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1307 823. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000002240 -0.000000873 2 9 0.000000341 -0.000001104 -0.000000173 3 9 -0.000000089 0.000000442 -0.000000106 4 8 -0.000000256 0.000000701 0.000000411 5 7 -0.000000489 -0.000000101 0.000000898 6 7 -0.000000260 -0.000001004 -0.000000409 7 7 -0.000000288 -0.000000307 0.000001136 8 7 -0.000000531 -0.000001256 0.000002145 9 7 -0.000000336 0.000001171 0.000000086 10 6 0.000000004 0.000000051 -0.000000304 11 6 0.000000144 -0.000000044 -0.000000767 12 6 0.000000166 -0.000000577 0.000000442 13 6 -0.000000004 -0.000000027 0.000000656 14 6 -0.000000034 0.000000655 -0.000001011 15 6 0.000000159 0.000000342 -0.000001232 16 6 0.000000467 -0.000000357 -0.000000534 17 6 -0.000000242 0.000000782 -0.000000032 18 6 0.000000527 -0.000000544 -0.000000547 19 6 -0.000000348 -0.000000354 -0.000000528 20 6 0.000000049 0.000000920 0.000000039 21 6 0.000000094 -0.000000165 0.000002106 22 6 -0.000000075 -0.000000360 -0.000000758 23 6 -0.000000062 0.000000199 0.000000401 24 6 -0.000000006 -0.000000200 -0.000000577 25 6 0.000000614 0.000000114 0.000002822 26 6 0.000000059 -0.000000572 -0.000000826 27 6 -0.000000092 0.000000757 0.000000032 28 6 0.000000054 -0.000000003 -0.000000798 29 6 -0.000000095 0.000001010 -0.000000173 30 6 -0.000000163 0.000000441 0.000000058 31 6 0.000000270 0.000001238 -0.000000407 32 1 0.000000029 -0.000000772 -0.000000898 33 1 0.000000001 -0.000000598 0.000000666 34 1 -0.000000036 -0.000001065 0.000000462 35 1 -0.000000014 0.000000879 -0.000001033 36 1 -0.000000031 0.000000607 -0.000001291 37 1 0.000000177 0.000000244 -0.000001841 38 1 -0.000000040 0.000000785 0.000000650 39 1 -0.000000231 0.000001224 0.000000263 40 1 0.000000210 -0.000000783 -0.000000259 41 1 -0.000000183 0.000001415 0.000000276 42 1 -0.000000010 -0.000001489 0.000001576 43 1 0.000000274 -0.000001454 -0.000000835 44 1 -0.000000342 0.000000410 0.000002682 45 1 0.000000217 -0.000001048 -0.000000784 46 1 -0.000000158 0.000000869 -0.000000254 47 1 0.000000091 -0.000000363 -0.000000612 48 1 -0.000000156 0.000001533 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002822 RMS 0.000000768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000147 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 8.09D-11 DEPred=-7.39D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 3.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.05817069D-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: 0.16709 0.83291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65332 0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 -0.00000 0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 -0.00000 0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 -0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 0.00000 -0.00000 1.92203 A31 1.93116 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 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0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 -0.00001 0.00000 -0.00001 3.13684 D120 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.419348D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730740 2.573137 2 9 0 -3.567917 -1.090235 1.752929 3 9 0 -7.014344 -1.105431 -1.411763 4 8 0 -0.869916 0.259123 -1.274022 5 7 0 -2.106313 2.040718 0.703485 6 7 0 1.543503 -1.027869 0.242234 7 7 0 -1.797465 2.734076 -0.414082 8 7 0 -3.462446 3.760851 0.708597 9 7 0 8.630861 0.988187 -1.660703 10 6 0 -1.555183 -0.221014 -0.146502 11 6 0 -0.890257 -1.574976 0.260691 12 6 0 -1.417053 0.802585 1.005379 13 6 0 -3.035682 -0.462140 -0.472677 14 6 0 -0.804276 -2.529801 -0.933115 15 6 0 0.472517 -1.397053 0.874958 16 6 0 -3.968320 -0.881655 0.476788 17 6 0 -3.517372 -0.273630 -1.770357 18 6 0 2.644713 -0.978635 1.067317 19 6 0 -5.305811 -1.104437 0.193773 20 6 0 -4.851172 -0.484631 -2.105999 21 6 0 -3.101100 2.664939 1.355268 22 6 0 2.396622 -1.327548 2.372471 23 6 0 -5.725532 -0.896832 -1.112150 24 6 0 3.938129 -0.566814 0.502323 25 6 0 -2.640851 3.753589 -0.366383 26 6 0 5.121916 -0.608994 1.254150 27 6 0 3.997753 -0.117092 -0.824968 28 6 0 6.328522 -0.209948 0.703448 29 6 0 5.199920 0.283640 -1.386351 30 6 0 6.375437 0.240835 -0.624072 31 6 0 7.618769 0.652821 -1.196242 32 1 0 -1.537148 -2.017062 1.025089 33 1 0 -0.355842 1.022714 1.147678 34 1 0 -1.831621 0.413288 1.935270 35 1 0 -0.144040 -2.117010 -1.697065 36 1 0 -1.793258 -2.690967 -1.369761 37 1 0 -0.407318 -3.496448 -0.612087 38 1 0 -1.048426 1.217797 -1.335569 39 1 0 -2.809543 0.040320 -2.529202 40 1 0 -5.992639 -1.428043 0.966593 41 1 0 -5.212714 -0.335077 -3.117055 42 1 0 -3.517955 2.295150 2.281811 43 1 0 3.079460 -1.364551 3.209121 44 1 0 -2.653869 4.514883 -1.134201 45 1 0 5.107763 -0.963818 2.279563 46 1 0 3.082838 -0.086490 -1.406077 47 1 0 7.238777 -0.247445 1.292405 48 1 0 5.236078 0.631686 -2.413296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622011 4.273455 6.295631 0.000000 5 N 5.083342 3.611161 6.201717 2.934840 0.000000 6 N 2.562674 5.330358 8.716563 3.127296 4.790630 7 N 5.942564 4.738755 6.553855 2.779431 1.350959 8 N 7.164024 4.963344 6.386908 4.786866 2.190430 9 N 9.355745 12.836780 15.786629 9.536552 11.044642 10 C 3.867714 2.900774 5.673228 1.404074 2.478235 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680105 2.961050 6.388487 2.406321 1.448858 13 C 5.016753 2.372994 4.138292 2.419280 2.917427 14 C 3.915050 4.113988 6.389279 2.810449 5.026271 15 C 1.751724 4.146092 7.833724 3.027072 4.300934 16 C 5.226467 1.353649 3.590956 3.737221 3.472567 17 C 6.256462 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251344 9.972929 4.400743 5.641021 19 C 6.530438 2.334832 2.344533 4.867328 4.515372 20 C 7.399079 4.111548 2.355137 4.134701 4.669565 21 C 5.965349 3.804916 6.098002 4.204675 1.343158 22 C 1.713465 6.001323 10.145740 5.146330 5.865761 23 C 7.491587 3.591850 1.339521 4.993940 5.002447 24 C 3.981113 7.627497 11.131509 5.191808 6.585967 25 C 7.083206 5.367827 6.620448 4.021356 2.089085 26 C 4.708441 8.717429 12.435527 6.561047 7.718257 27 C 4.974110 8.051828 11.071921 4.902795 6.652213 28 C 6.082935 9.990787 13.539131 7.479835 8.729944 29 C 6.292520 9.413691 12.293023 6.070925 7.799729 30 C 6.769716 10.309810 13.480324 7.274470 8.771662 31 C 8.195135 11.699479 14.739942 8.498166 10.005620 32 H 2.771164 2.347931 6.063744 3.303352 4.110103 33 H 3.289647 3.892083 7.444151 2.590748 2.073110 34 H 3.410935 2.304030 6.353720 3.353833 2.059436 35 H 4.378515 4.967864 6.950235 2.520292 5.186507 36 H 4.785722 3.932296 5.456687 3.092695 5.175441 37 H 3.819364 4.623046 7.071722 3.841416 5.939488 38 H 5.213684 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320669 3.866056 40 H 6.931586 2.571326 2.608550 5.840306 5.215847 41 H 8.354729 5.195418 2.597564 4.754969 5.467234 42 H 5.869568 3.426812 6.118102 4.878675 2.132741 43 H 2.448619 6.810534 11.104261 6.191322 6.690763 44 H 8.018330 6.370899 7.118898 4.616657 3.130240 45 H 4.440945 8.692569 12.672467 7.060893 7.972085 46 H 4.900067 7.430974 10.148466 3.970032 5.991874 47 H 6.784565 10.849287 14.532726 8.520215 9.639150 48 H 7.115455 9.891046 12.413440 6.222533 8.100024 6 7 8 9 10 6 N 0.000000 7 N 5.073958 0.000000 8 N 6.943260 2.255401 0.000000 9 N 7.610275 10.646698 12.631283 0.000000 10 C 3.225521 2.977055 4.497120 10.368725 0.000000 11 C 2.494566 4.454916 5.940355 10.045559 1.562417 12 C 3.563404 2.426982 3.608746 10.397260 1.547147 13 C 4.669056 3.428180 4.405813 11.816221 1.535060 14 C 3.024783 5.381842 7.023773 10.095912 2.552081 15 C 1.297555 4.886786 6.489652 8.870036 2.556955 16 C 5.518749 4.310426 4.675736 12.915283 2.578404 17 C 5.498350 3.720733 4.735532 12.214081 2.547520 18 C 1.376899 5.975929 7.738786 6.866182 4.436945 19 C 6.849914 5.235662 5.228198 14.214393 3.868260 20 C 6.833826 4.748451 5.279643 13.569551 3.843523 21 C 6.037219 2.198828 1.322792 12.228920 3.601929 22 C 2.314201 6.469315 7.936558 7.777844 4.815226 23 C 7.395296 5.394488 5.489142 14.490005 4.333707 24 C 2.452437 6.680772 8.575531 5.396151 5.542294 25 C 6.382912 1.324001 1.353016 11.677936 4.126074 26 C 3.742254 7.863647 9.648027 4.833224 6.833447 27 C 2.826973 6.471672 8.546627 4.835885 5.595196 28 C 4.876281 8.714804 10.565525 3.510769 7.929397 29 C 4.212093 7.477522 9.566419 3.513263 6.886459 30 C 5.070274 8.547320 10.533302 2.592311 7.958398 31 C 6.465507 9.675167 11.665401 1.162981 9.275070 32 H 3.328931 4.971146 6.098460 10.937706 2.144467 33 H 2.938066 2.728760 4.164273 9.415362 2.158745 34 H 4.041629 3.302527 3.920523 11.078134 2.193748 35 H 2.791937 5.283266 7.165771 9.308193 2.826724 36 H 4.061822 5.508579 6.980810 11.058168 2.766534 37 H 3.260284 6.386795 7.984135 10.143975 3.501833 38 H 3.774994 1.925954 4.058722 9.687468 1.934130 39 H 5.269810 3.571324 4.975135 11.512410 2.705360 40 H 7.581443 6.068689 5.778673 15.052827 4.731482 41 H 7.577022 5.328197 5.871599 13.982723 4.713250 42 H 6.389107 3.228093 2.150899 12.839210 4.010020 43 H 3.357817 7.328762 8.678646 7.750394 5.835050 44 H 7.087637 2.103157 2.149015 11.834691 4.960985 45 H 4.105942 8.283256 9.911555 5.634558 7.129684 46 H 2.443906 5.723374 7.881283 5.656883 4.807896 47 H 5.843634 9.667225 11.442178 3.490778 8.910942 48 H 4.841598 7.608392 9.757162 3.495431 7.210179 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836064 4.488341 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674546 4.435598 5.908066 4.278244 2.220476 19 C 4.441058 4.406571 2.451568 4.854416 5.825694 20 C 4.741194 4.809446 2.442182 4.683561 6.169302 21 C 4.905385 2.535113 3.622746 6.123514 5.431502 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550342 7.042416 5.329559 3.583102 25 C 5.643704 3.476756 4.235512 6.570782 6.145169 26 C 6.169790 6.694218 8.339658 6.602528 4.730934 27 C 5.215048 5.789310 7.050701 5.375160 4.117687 28 C 7.360034 7.817309 9.441143 7.677034 5.977577 29 C 6.577040 7.055070 8.319623 6.646144 5.503325 30 C 7.541239 7.980825 9.438551 7.701961 6.306682 31 C 8.915675 9.301378 10.737039 9.008107 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796486 1.093103 3.465817 4.141395 2.572125 34 H 2.764701 1.090007 2.830962 4.236135 3.116191 35 H 2.164129 4.177057 3.549551 1.090838 2.741128 36 H 2.172377 4.241194 2.704819 1.093033 3.441905 37 H 2.164955 4.702919 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751846 3.874705 2.129061 3.629616 4.942294 40 H 5.153076 5.090500 3.427544 5.633993 6.465880 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095841 2.875903 3.927142 6.401559 5.615645 43 H 4.949361 5.456335 7.194786 5.796493 3.499361 44 H 6.491720 4.459671 5.035291 7.286220 6.982979 45 H 6.358113 6.878732 8.610587 6.908387 4.862727 46 H 4.558420 5.182142 6.200697 4.615530 3.706005 47 H 8.301082 8.724009 10.427182 8.651750 6.875910 48 H 7.039286 7.482025 8.566474 6.976519 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755280 4.310221 6.809766 4.518630 4.996291 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912756 7.799713 1.470285 9.264700 9.168528 25 C 4.894752 4.354069 7.237861 5.569219 5.086678 26 C 9.127487 9.159552 2.511588 10.493204 10.524664 27 C 8.107864 7.575973 2.480669 9.411110 8.948721 28 C 10.321217 10.152112 3.780704 11.679793 11.530568 29 C 9.427928 8.743522 3.760706 10.714193 10.106067 30 C 10.462561 9.972277 4.273898 11.786864 11.347209 31 C 11.807382 11.189349 5.703208 13.117349 12.554715 32 H 2.738682 3.843873 4.309070 3.965701 4.809866 33 H 4.138443 4.493407 3.607657 5.471462 5.750348 34 H 2.893014 4.128594 4.767427 4.172085 5.124042 35 H 4.569120 3.844839 4.088381 5.589674 4.998898 36 H 3.378498 2.996092 5.344813 4.159296 3.841979 37 H 4.550113 4.626077 4.298218 5.510569 5.572312 38 H 4.027172 2.917034 4.923155 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867353 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681444 4.797781 7.083159 4.371901 5.362605 43 H 7.574301 8.336876 2.219292 8.914749 9.587476 44 H 5.783225 4.907156 7.943576 6.353980 5.546862 45 H 9.253758 9.553594 2.745245 10.621337 10.892344 46 H 7.341410 6.612903 2.665625 8.600301 7.974768 47 H 11.254620 11.183735 4.657330 12.621731 12.560743 48 H 9.765436 8.823596 4.628496 10.997379 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065768 8.848587 0.000000 24 C 7.792463 2.540160 9.803152 0.000000 25 C 2.088318 7.661292 5.630083 7.918554 0.000000 26 C 8.851375 3.032192 11.106275 1.402987 9.050900 27 C 7.930122 3.775240 9.758727 1.402679 7.698281 28 C 9.879656 4.415258 12.209358 2.425239 9.864269 29 C 9.060573 4.958140 10.992461 2.425382 8.634730 30 C 9.979920 5.222075 12.164126 2.803843 9.679839 31 C 11.201535 6.627850 13.434242 4.233172 10.750033 32 H 4.947331 4.214904 4.833763 5.688160 6.037778 33 H 3.205688 3.820982 6.133926 4.623988 3.869279 34 H 2.649134 4.593440 5.115244 6.025275 4.136432 35 H 6.397497 4.862030 5.743171 4.889225 6.516802 36 H 6.149956 5.780857 4.329904 6.392615 6.577042 37 H 7.006400 4.633982 5.940663 5.357945 7.590262 38 H 3.680800 5.665394 5.137791 5.606105 3.147280 39 H 4.697099 7.280221 3.374801 7.422253 4.300535 40 H 5.026387 8.506838 2.162106 9.978848 6.313526 41 H 5.784521 9.435141 2.144341 9.843349 5.558584 42 H 1.081200 6.936453 5.155688 8.182335 3.147903 43 H 7.607423 1.080565 9.819371 2.949653 8.467676 44 H 3.133651 8.481639 6.222721 8.482705 1.081334 45 H 9.022617 2.737009 11.352026 2.164310 9.449655 46 H 7.310025 4.035906 8.850449 2.145746 6.970494 47 H 10.742392 5.077364 13.201398 3.408886 10.787349 48 H 9.372551 5.899548 11.143889 3.409092 8.716773 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516406 8.392070 33 H 5.716611 4.913684 6.811572 6.150937 7.004324 34 H 7.061207 6.471616 8.276094 7.777695 8.598591 35 H 6.222063 4.681312 7.161942 5.866649 7.015292 36 H 7.683694 6.360617 8.741679 7.599546 8.710860 37 H 6.510964 5.556080 7.609419 6.806590 7.744236 38 H 6.936637 5.244671 7.785590 6.317995 7.521597 39 H 8.811549 7.019151 9.696231 8.094245 9.382621 40 H 11.148402 10.234072 12.384022 11.564583 12.581124 41 H 11.224394 9.493887 12.157797 10.573603 11.867260 42 H 9.172650 8.482739 10.282016 9.669691 10.513970 43 H 2.926500 4.321260 4.262383 5.322711 5.304158 44 H 9.613592 8.111405 10.314277 8.924628 10.002803 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320168 3.263548 0.000000 34 H 9.958594 2.611846 1.780344 0.000000 35 H 8.257359 3.059554 4.242086 4.737530 0.000000 36 H 9.989858 2.501010 4.711167 4.534435 1.776647 37 H 9.054045 2.479002 4.849974 4.878904 1.774639 38 H 8.686707 4.034336 2.585391 3.458181 3.474123 39 H 10.530984 4.299395 4.528266 4.585515 3.528658 40 H 13.938374 4.494637 6.149185 4.652194 6.463425 41 H 13.012010 5.787591 6.604600 6.125180 5.557257 42 H 11.782220 4.908983 3.592257 2.550533 6.832417 43 H 6.639453 5.148674 4.663677 5.376070 5.918430 44 H 10.974810 6.969641 4.762682 5.188528 7.113231 45 H 4.582564 6.843820 5.922707 7.083079 6.687665 46 H 4.600573 5.566144 4.424536 5.963747 3.823667 47 H 2.673619 8.956554 7.701460 9.117124 8.181576 48 H 2.675608 8.044561 6.641010 8.301210 6.083912 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685589 2.431614 0.000000 40 H 4.968735 6.161684 6.061820 4.950633 0.000000 41 H 4.505101 6.273832 4.788152 2.502343 4.298725 42 H 6.416380 7.182850 4.510510 5.360220 4.660046 43 H 6.816812 5.595019 6.660494 8.341605 9.345371 44 H 7.260882 8.336727 3.672706 4.689560 7.132958 45 H 7.995292 6.722498 7.465071 9.317524 11.187418 46 H 5.528195 4.943625 4.332838 5.999804 9.475949 47 H 9.728082 8.523255 8.816514 10.754358 13.287977 48 H 7.844779 7.220371 6.403126 8.068158 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831081 4.164493 9.289954 0.000000 45 H 11.663235 9.220840 2.266865 10.095191 0.000000 46 H 8.473808 7.927370 4.788894 7.359100 4.295808 47 H 13.209490 11.097342 4.713983 11.244226 2.455380 48 H 10.516994 10.071953 6.344094 8.886313 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740827 0.0626765 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704324747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3546 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 5 cycles NFock= 5 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 0.000000190 -0.000001120 -0.000000917 2 9 0.000000154 -0.000001105 -0.000000326 3 9 -0.000000027 0.000000418 -0.000000032 4 8 -0.000000126 0.000000647 0.000000221 5 7 0.000000029 -0.000000679 0.000001247 6 7 0.000000162 0.000000100 -0.000000619 7 7 -0.000000089 0.000000262 0.000001786 8 7 0.000000046 -0.000000330 0.000002284 9 7 -0.000000101 0.000001309 -0.000000066 10 6 0.000000041 0.000000016 0.000000077 11 6 0.000000075 -0.000000159 -0.000000710 12 6 0.000000025 -0.000000611 0.000000587 13 6 -0.000000001 0.000000104 0.000000014 14 6 0.000000069 0.000000420 -0.000001272 15 6 0.000000074 -0.000000706 -0.000000680 16 6 0.000000026 -0.000000471 -0.000000050 17 6 -0.000000111 0.000000772 0.000000137 18 6 0.000000101 -0.000000391 -0.000000641 19 6 0.000000114 -0.000000355 -0.000000131 20 6 -0.000000164 0.000000883 0.000000140 21 6 -0.000000061 -0.000000909 0.000001635 22 6 0.000000277 -0.000001326 -0.000000903 23 6 -0.000000073 0.000000325 -0.000000084 24 6 0.000000009 -0.000000067 -0.000000545 25 6 -0.000000480 -0.000000029 0.000002151 26 6 0.000000122 -0.000000450 -0.000000644 27 6 -0.000000027 0.000000629 -0.000000286 28 6 0.000000092 -0.000000060 -0.000000536 29 6 -0.000000080 0.000000958 -0.000000146 30 6 -0.000000039 0.000000643 -0.000000308 31 6 -0.000000273 0.000000924 -0.000000062 32 1 0.000000161 -0.000000613 -0.000000914 33 1 0.000000031 -0.000000643 0.000000631 34 1 0.000000122 -0.000001146 0.000000390 35 1 -0.000000019 0.000000895 -0.000001079 36 1 0.000000022 0.000000637 -0.000001267 37 1 0.000000115 0.000000295 -0.000001779 38 1 -0.000000149 0.000000617 0.000000782 39 1 -0.000000169 0.000001216 0.000000268 40 1 0.000000122 -0.000000805 -0.000000298 41 1 -0.000000209 0.000001412 0.000000240 42 1 0.000000033 -0.000001418 0.000001552 43 1 0.000000290 -0.000001594 -0.000000905 44 1 -0.000000277 0.000000459 0.000002659 45 1 0.000000195 -0.000000994 -0.000000815 46 1 -0.000000096 0.000000883 -0.000000212 47 1 0.000000078 -0.000000359 -0.000000601 48 1 -0.000000207 0.000001518 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000724 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 0.000000032 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -9.73D-11 DEPred=-1.42D-10 R= 6.86D-01 Trust test= 6.86D-01 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.05028098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96354 0.03646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 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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=-3.176393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730746 2.573135 2 9 0 -3.567917 -1.090234 1.752931 3 9 0 -7.014348 -1.105425 -1.411756 4 8 0 -0.869918 0.259116 -1.274027 5 7 0 -2.106305 2.040716 0.703481 6 7 0 1.543501 -1.027870 0.242234 7 7 0 -1.797457 2.734073 -0.414087 8 7 0 -3.462429 3.760857 0.708596 9 7 0 8.630855 0.988203 -1.660697 10 6 0 -1.555183 -0.221018 -0.146505 11 6 0 -0.890259 -1.574981 0.260689 12 6 0 -1.417049 0.802581 1.005375 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804278 -2.529807 -0.933117 15 6 0 0.472515 -1.397059 0.874956 16 6 0 -3.968321 -0.881654 0.476790 17 6 0 -3.517375 -0.273632 -1.770357 18 6 0 2.644711 -0.978638 1.067317 19 6 0 -5.305812 -1.104433 0.193778 20 6 0 -4.851176 -0.484631 -2.105996 21 6 0 -3.101086 2.664943 1.355267 22 6 0 2.396620 -1.327557 2.372468 23 6 0 -5.725536 -0.896828 -1.112145 24 6 0 3.938126 -0.566813 0.502324 25 6 0 -2.640839 3.753588 -0.366388 26 6 0 5.121912 -0.608990 1.254152 27 6 0 3.997750 -0.117090 -0.824967 28 6 0 6.328518 -0.209940 0.703451 29 6 0 5.199916 0.283646 -1.386349 30 6 0 6.375432 0.240843 -0.624069 31 6 0 7.618763 0.652833 -1.196237 32 1 0 -1.537151 -2.017065 1.025087 33 1 0 -0.355837 1.022707 1.147673 34 1 0 -1.831617 0.413285 1.935266 35 1 0 -0.144041 -2.117017 -1.697067 36 1 0 -1.793260 -2.690972 -1.369763 37 1 0 -0.407322 -3.496455 -0.612088 38 1 0 -1.048425 1.217790 -1.335574 39 1 0 -2.809547 0.040316 -2.529203 40 1 0 -5.992640 -1.428037 0.966598 41 1 0 -5.212719 -0.335076 -3.117052 42 1 0 -3.517941 2.295157 2.281812 43 1 0 3.079459 -1.364564 3.209118 44 1 0 -2.653855 4.514882 -1.134206 45 1 0 5.107759 -0.963815 2.279565 46 1 0 3.082836 -0.086489 -1.406076 47 1 0 7.238772 -0.247436 1.292409 48 1 0 5.236074 0.631693 -2.413293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622013 4.273455 6.295631 0.000000 5 N 5.083341 3.611163 6.201719 2.934840 0.000000 6 N 2.562674 5.330355 8.716564 3.127294 4.790621 7 N 5.942564 4.738757 6.553857 2.779431 1.350959 8 N 7.164022 4.963350 6.386918 4.786867 2.190430 9 N 9.355744 12.836775 15.786629 9.536549 11.044625 10 C 3.867714 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103484 6.365691 2.391585 3.840325 12 C 3.680104 2.961051 6.388487 2.406321 1.448858 13 C 5.016752 2.372994 4.138292 2.419280 2.917428 14 C 3.915049 4.113991 6.389283 2.810448 5.026271 15 C 1.751724 4.146091 7.833724 3.027073 4.300932 16 C 5.226465 1.353649 3.590956 3.737221 3.472569 17 C 6.256461 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251341 9.972928 4.400744 5.641013 19 C 6.530435 2.334832 2.344533 4.867328 4.515374 20 C 7.399079 4.111548 2.355137 4.134701 4.669567 21 C 5.965347 3.804920 6.098008 4.204676 1.343158 22 C 1.713465 6.001320 10.145739 5.146332 5.865758 23 C 7.491585 3.591850 1.339521 4.993940 5.002449 24 C 3.981113 7.627493 11.131509 5.191808 6.585956 25 C 7.083205 5.367830 6.620452 4.021356 2.089085 26 C 4.708441 8.717425 12.435527 6.561046 7.718245 27 C 4.974110 8.051825 11.071922 4.902793 6.652200 28 C 6.082935 9.990782 13.539131 7.479833 8.729930 29 C 6.292520 9.413687 12.293023 6.070923 7.799715 30 C 6.769716 10.309805 13.480323 7.274468 8.771647 31 C 8.195134 11.699474 14.739942 8.498163 10.005604 32 H 2.771163 2.347931 6.063743 3.303351 4.110104 33 H 3.289646 3.892083 7.444151 2.590749 2.073110 34 H 3.410933 2.304030 6.353719 3.353833 2.059437 35 H 4.378513 4.967866 6.950241 2.520292 5.186507 36 H 4.785721 3.932301 5.456692 3.092692 5.175443 37 H 3.819363 4.623048 7.071725 3.841415 5.939488 38 H 5.213685 4.605830 6.402763 0.977092 2.440094 39 H 6.464824 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215849 41 H 8.354728 5.195418 2.597564 4.754969 5.467236 42 H 5.869565 3.426818 6.118109 4.878676 2.132741 43 H 2.448619 6.810532 11.104259 6.191325 6.690762 44 H 8.018328 6.370902 7.118904 4.616657 3.130240 45 H 4.440945 8.692564 12.672466 7.060892 7.972074 46 H 4.900067 7.430971 10.148467 3.970030 5.991862 47 H 6.784565 10.849281 14.532725 8.520214 9.639136 48 H 7.115455 9.891042 12.413441 6.222530 8.100010 6 7 8 9 10 6 N 0.000000 7 N 5.073950 0.000000 8 N 6.943250 2.255401 0.000000 9 N 7.610275 10.646680 12.631258 0.000000 10 C 3.225518 2.977055 4.497123 10.368721 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563396 2.426982 3.608746 10.397248 1.547147 13 C 4.669055 3.428181 4.405819 11.816219 1.535060 14 C 3.024786 5.381842 7.023776 10.095915 2.552082 15 C 1.297555 4.886784 6.489650 8.870035 2.556954 16 C 5.518747 4.310428 4.675742 12.915280 2.578405 17 C 5.498350 3.720735 4.735538 12.214080 2.547520 18 C 1.376899 5.975921 7.738776 6.866181 4.436943 19 C 6.849912 5.235665 5.228207 14.214391 3.868260 20 C 6.833827 4.748453 5.279651 13.569551 3.843523 21 C 6.037209 2.198828 1.322792 12.228898 3.601931 22 C 2.314201 6.469313 7.936554 7.777844 4.815227 23 C 7.395296 5.394491 5.489151 14.490004 4.333708 24 C 2.452437 6.680761 8.575516 5.396151 5.542291 25 C 6.382904 1.324002 1.353016 11.677914 4.126075 26 C 3.742254 7.863635 9.648010 4.833224 6.833444 27 C 2.826973 6.471659 8.546611 4.835885 5.595193 28 C 4.876281 8.714790 10.565504 3.510769 7.929394 29 C 4.212093 7.477507 9.566400 3.513262 6.886455 30 C 5.070274 8.547304 10.533281 2.592311 7.958395 31 C 6.465507 9.675150 11.665377 1.162981 9.275066 32 H 3.328931 4.971146 6.098462 10.937707 2.144467 33 H 2.938056 2.728761 4.164272 9.415348 2.158745 34 H 4.041622 3.302527 3.920523 11.078123 2.193748 35 H 2.791939 5.283266 7.165774 9.308196 2.826725 36 H 4.061824 5.508579 6.980816 11.058171 2.766534 37 H 3.260289 6.386795 7.984138 10.143983 3.501833 38 H 3.774990 1.925954 4.058723 9.687461 1.934130 39 H 5.269811 3.571325 4.975140 11.512410 2.705360 40 H 7.581442 6.068692 5.778681 15.052825 4.731482 41 H 7.577022 5.328199 5.871607 13.982725 4.713250 42 H 6.389098 3.228093 2.150899 12.839188 4.010022 43 H 3.357817 7.328762 8.678643 7.750394 5.835051 44 H 7.087628 2.103157 2.149015 11.834667 4.960986 45 H 4.105942 8.283245 9.911538 5.634558 7.129682 46 H 2.443905 5.723362 7.881269 5.656883 4.807893 47 H 5.843634 9.667210 11.442157 3.490778 8.910938 48 H 4.841598 7.608376 9.757142 3.495431 7.210175 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836067 4.488341 17 C 3.566566 3.643390 1.396974 3.626595 4.917214 18 C 3.674545 4.435592 5.908065 4.278245 2.220476 19 C 4.441059 4.406572 2.451568 4.854420 5.825693 20 C 4.741195 4.809446 2.442182 4.683565 6.169302 21 C 4.905386 2.535113 3.622750 6.123516 5.431499 22 C 3.914640 4.577173 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527989 24 C 4.938430 5.550333 7.042414 5.329562 3.583102 25 C 5.643705 3.476757 4.235514 6.570783 6.145167 26 C 6.169790 6.694209 8.339656 6.602530 4.730934 27 C 5.215048 5.789300 7.050699 5.375163 4.117687 28 C 7.360034 7.817299 9.441141 7.677038 5.977577 29 C 6.577040 7.055059 8.319621 6.646148 5.503325 30 C 7.541239 7.980815 9.438549 7.701964 6.306682 31 C 8.915675 9.301367 10.737036 9.008111 7.717562 32 H 1.094629 2.822272 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572122 34 H 2.764700 1.090007 2.830961 4.236135 3.116188 35 H 2.164129 4.177056 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942294 40 H 5.153076 5.090501 3.427544 5.633996 6.465879 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095843 2.875903 3.927146 6.401563 5.615642 43 H 4.949361 5.456335 7.194786 5.796492 3.499361 44 H 6.491720 4.459672 5.035294 7.286221 6.982977 45 H 6.358113 6.878724 8.610585 6.908389 4.862727 46 H 4.558420 5.182133 6.200695 4.615533 3.706005 47 H 8.301082 8.723999 10.427179 8.651753 6.875910 48 H 7.039286 7.482015 8.566472 6.976522 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640054 6.820610 0.000000 19 C 1.385139 2.783265 7.999357 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755285 4.310225 6.809756 4.518636 4.996296 22 C 6.656193 7.297198 1.373577 8.007743 8.561409 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912754 7.799713 1.470285 9.264698 9.168529 25 C 4.894755 4.354072 7.237853 5.569223 5.086682 26 C 9.127484 9.159552 2.511587 10.493202 10.524664 27 C 8.107862 7.575973 2.480669 9.411109 8.948722 28 C 10.321214 10.152112 3.780704 11.679791 11.530568 29 C 9.427925 8.743522 3.760706 10.714191 10.106067 30 C 10.462558 9.972276 4.273898 11.786862 11.347210 31 C 11.807379 11.189349 5.703207 13.117347 12.554716 32 H 2.738681 3.843872 4.309070 3.965701 4.809865 33 H 4.138443 4.493407 3.607648 5.471462 5.750348 34 H 2.893013 4.128593 4.767420 4.172084 5.124041 35 H 4.569124 3.844844 4.088381 5.589678 4.998903 36 H 3.378503 2.996094 5.344814 4.159301 3.841983 37 H 4.550115 4.626079 4.298221 5.510571 5.572314 38 H 4.027173 2.917034 4.923153 5.084976 4.237063 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866590 8.649621 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681450 4.797785 7.083150 4.371908 5.362611 43 H 7.574300 8.336877 2.219292 8.914747 9.587476 44 H 5.783228 4.907160 7.943567 6.353985 5.546866 45 H 9.253755 9.553594 2.745245 10.621335 10.892344 46 H 7.341408 6.612904 2.665625 8.600300 7.974770 47 H 11.254617 11.183734 4.657330 12.621729 12.560743 48 H 9.765433 8.823596 4.628496 10.997378 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065774 8.848586 0.000000 24 C 7.792449 2.540160 9.803151 0.000000 25 C 2.088318 7.661290 5.630087 7.918541 0.000000 26 C 8.851359 3.032192 11.106274 1.402987 9.050886 27 C 7.930108 3.775241 9.758727 1.402679 7.698267 28 C 9.879638 4.415258 12.209357 2.425239 9.864252 29 C 9.060556 4.958140 10.992461 2.425382 8.634712 30 C 9.979902 5.222075 12.164125 2.803843 9.679820 31 C 11.201515 6.627849 13.434241 4.233172 10.750013 32 H 4.947334 4.214903 4.833763 5.688160 6.037779 33 H 3.205687 3.820980 6.133926 4.623977 3.869280 34 H 2.649135 4.593437 5.115244 6.025267 4.136433 35 H 6.397500 4.862029 5.743177 4.889227 6.516803 36 H 6.149961 5.780856 4.329909 6.392617 6.577044 37 H 7.006402 4.633981 5.940666 5.357950 7.590263 38 H 3.680800 5.665396 5.137791 5.606101 3.147280 39 H 4.697102 7.280222 3.374801 7.422253 4.300537 40 H 5.026394 8.506836 2.162106 9.978846 6.313531 41 H 5.784526 9.435141 2.144341 9.843350 5.558588 42 H 1.081201 6.936448 5.155695 8.182321 3.147902 43 H 7.607419 1.080565 9.819370 2.949653 8.467676 44 H 3.133651 8.481637 6.222726 8.482692 1.081334 45 H 9.022603 2.737008 11.352025 2.164310 9.449642 46 H 7.310013 4.035906 8.850449 2.145745 6.970481 47 H 10.742373 5.077364 13.201396 3.408886 10.787331 48 H 9.372534 5.899549 11.143889 3.409092 8.716755 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137405 8.076998 7.516406 8.392070 33 H 5.716599 4.913672 6.811560 6.150924 7.004311 34 H 7.061199 6.471608 8.276084 7.777685 8.598581 35 H 6.222065 4.681314 7.161944 5.866652 7.015295 36 H 7.683696 6.360619 8.741682 7.599549 8.710863 37 H 6.510970 5.556086 7.609425 6.806597 7.744243 38 H 6.936632 5.244665 7.785584 6.317988 7.521591 39 H 8.811549 7.019152 9.696231 8.094246 9.382622 40 H 11.148399 10.234070 12.384020 11.564581 12.581121 41 H 11.224395 9.493889 12.157798 10.573605 11.867262 42 H 9.172634 8.482725 10.281998 9.669675 10.513952 43 H 2.926500 4.321261 4.262383 5.322711 5.304158 44 H 9.613577 8.111390 10.314259 8.924609 10.002783 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320155 3.263548 0.000000 34 H 9.958583 2.611846 1.780343 0.000000 35 H 8.257362 3.059554 4.242083 4.737530 0.000000 36 H 9.989861 2.501010 4.711165 4.534436 1.776647 37 H 9.054053 2.479002 4.849972 4.878903 1.774639 38 H 8.686700 4.034336 2.585392 3.458180 3.474123 39 H 10.530984 4.299394 4.528266 4.585514 3.528663 40 H 13.938371 4.494637 6.149186 4.652194 6.463429 41 H 13.012011 5.787591 6.604601 6.125179 5.557263 42 H 11.782200 4.908986 3.592255 2.550534 6.832419 43 H 6.639453 5.148673 4.663677 5.376069 5.918428 44 H 10.974787 6.969642 4.762682 5.188529 7.113232 45 H 4.582564 6.843820 5.922697 7.083070 6.687666 46 H 4.600573 5.566144 4.424525 5.963739 3.823670 47 H 2.673619 8.956555 7.701448 9.117114 8.181579 48 H 2.675608 8.044561 6.640997 8.301200 6.083916 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136411 4.685591 2.431613 0.000000 40 H 4.968741 6.161687 6.061820 4.950633 0.000000 41 H 4.505104 6.273834 4.788152 2.502344 4.298725 42 H 6.416386 7.182852 4.510510 5.360223 4.660054 43 H 6.816811 5.595017 6.660496 8.341607 9.345369 44 H 7.260884 8.336728 3.672705 4.689562 7.132963 45 H 7.995294 6.722502 7.465068 9.317524 11.187415 46 H 5.528196 4.943630 4.332832 5.999805 9.475948 47 H 9.728085 8.523262 8.816509 10.754358 13.287974 48 H 7.844782 7.220378 6.403119 8.068158 11.905889 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480481 7.601259 0.000000 44 H 5.831085 4.164493 9.289954 0.000000 45 H 11.663235 9.220825 2.266864 10.095177 0.000000 46 H 8.473810 7.927358 4.788894 7.359086 4.295808 47 H 13.209491 11.097322 4.713983 11.244207 2.455380 48 H 10.516996 10.071936 6.344095 8.886293 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626765 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706458560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2747 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 2 cycles NFock= 2 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 0.000000342 -0.000001634 -0.000000990 2 9 0.000000181 -0.000001108 -0.000000302 3 9 0.000000006 0.000000426 -0.000000041 4 8 -0.000000100 0.000000595 0.000000263 5 7 0.000000140 -0.000000521 0.000001256 6 7 0.000000211 -0.000000213 -0.000000647 7 7 -0.000000257 0.000000065 0.000001370 8 7 -0.000000180 -0.000000736 0.000001980 9 7 -0.000000106 0.000001293 -0.000000060 10 6 0.000000041 0.000000030 -0.000000011 11 6 0.000000105 -0.000000188 -0.000000748 12 6 0.000000038 -0.000000655 0.000000542 13 6 0.000000067 0.000000112 0.000000102 14 6 0.000000029 0.000000469 -0.000001210 15 6 -0.000000044 -0.000000205 -0.000000595 16 6 0.000000024 -0.000000488 -0.000000044 17 6 -0.000000168 0.000000794 0.000000039 18 6 0.000000234 -0.000000544 -0.000000632 19 6 0.000000035 -0.000000350 -0.000000242 20 6 -0.000000181 0.000000874 0.000000139 21 6 -0.000000188 -0.000000608 0.000001779 22 6 0.000000169 -0.000000902 -0.000000863 23 6 -0.000000069 0.000000300 0.000000018 24 6 -0.000000055 -0.000000132 -0.000000591 25 6 -0.000000107 0.000000218 0.000002660 26 6 0.000000086 -0.000000424 -0.000000641 27 6 -0.000000021 0.000000601 -0.000000249 28 6 0.000000114 -0.000000061 -0.000000614 29 6 -0.000000092 0.000000982 -0.000000115 30 6 -0.000000024 0.000000618 -0.000000278 31 6 -0.000000268 0.000000946 -0.000000072 32 1 0.000000156 -0.000000657 -0.000000922 33 1 0.000000033 -0.000000614 0.000000612 34 1 0.000000082 -0.000001119 0.000000438 35 1 -0.000000010 0.000000907 -0.000001082 36 1 0.000000004 0.000000644 -0.000001263 37 1 0.000000122 0.000000292 -0.000001786 38 1 -0.000000167 0.000000696 0.000000787 39 1 -0.000000159 0.000001216 0.000000258 40 1 0.000000149 -0.000000802 -0.000000288 41 1 -0.000000191 0.000001414 0.000000245 42 1 0.000000034 -0.000001435 0.000001600 43 1 0.000000268 -0.000001555 -0.000000894 44 1 -0.000000283 0.000000409 0.000002670 45 1 0.000000213 -0.000000994 -0.000000809 46 1 -0.000000091 0.000000895 -0.000000215 47 1 0.000000087 -0.000000372 -0.000000586 48 1 -0.000000211 0.000001519 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000048 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.09D-11 DEPred=-3.18D-12 R= 3.44D+00 Trust test= 3.44D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.18242547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07290 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00001 -0.00001 -0.00447 D4 3.13255 -0.00000 0.00000 -0.00000 -0.00000 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00000 -0.00000 -2.79056 D6 -0.71127 0.00000 0.00000 0.00000 0.00000 -0.71127 D7 1.41281 0.00000 0.00000 0.00000 0.00000 1.41281 D8 3.11001 0.00000 0.00000 -0.00000 -0.00000 3.11001 D9 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 1.09354 -0.00000 0.00000 -0.00000 -0.00000 1.09354 D12 -3.12849 0.00000 0.00000 -0.00000 -0.00000 -3.12849 D13 2.11112 -0.00000 0.00000 -0.00001 -0.00001 2.11111 D14 -2.08763 -0.00000 0.00000 -0.00001 -0.00001 -2.08764 D15 -0.02647 -0.00000 0.00000 -0.00001 -0.00001 -0.02648 D16 -0.00550 0.00000 0.00000 -0.00000 -0.00000 -0.00550 D17 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D18 -3.11081 0.00000 0.00000 0.00001 0.00001 -3.11081 D19 0.03747 -0.00000 0.00000 0.00000 0.00000 0.03748 D20 -0.00657 -0.00000 0.00000 -0.00001 -0.00001 -0.00658 D21 -3.12136 0.00000 0.00000 0.00000 0.00000 -3.12136 D22 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D23 -3.13377 -0.00000 0.00000 0.00000 0.00000 -3.13376 D24 0.00493 -0.00000 0.00000 -0.00001 -0.00001 0.00493 D25 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D26 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D28 -0.00812 0.00000 0.00000 0.00001 0.00001 -0.00811 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90783 -0.00000 0.00000 -0.00001 -0.00001 -0.90783 D31 1.25810 -0.00000 0.00000 -0.00001 -0.00001 1.25809 D32 -2.97603 0.00000 0.00000 -0.00001 -0.00001 -2.97604 D33 -2.97807 -0.00000 0.00000 -0.00001 -0.00001 -2.97808 D34 -0.81215 -0.00000 0.00000 -0.00001 -0.00001 -0.81215 D35 1.23691 -0.00000 0.00000 -0.00001 -0.00001 1.23690 D36 1.18837 -0.00000 0.00000 -0.00001 -0.00001 1.18837 D37 -2.92889 -0.00000 0.00000 -0.00001 -0.00001 -2.92889 D38 -0.87983 0.00000 0.00000 -0.00000 -0.00000 -0.87984 D39 1.16345 -0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06912 0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97028 0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 -0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 -0.00000 0.00000 0.00000 0.00000 -3.04869 D47 1.13463 -0.00000 0.00000 0.00000 0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 -0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11831 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 -0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93801 0.00000 0.00000 -0.00000 -0.00000 1.93800 D64 -1.23222 -0.00000 0.00000 -0.00001 -0.00001 -1.23223 D65 -2.16752 0.00000 0.00000 -0.00001 -0.00001 -2.16753 D66 0.94544 -0.00000 0.00000 -0.00001 -0.00001 0.94543 D67 -0.10038 0.00000 0.00000 -0.00001 -0.00001 -0.10039 D68 3.01258 -0.00000 0.00000 -0.00001 -0.00001 3.01257 D69 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D70 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D71 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13582 D72 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D73 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D75 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12857 0.00000 0.00000 0.00000 0.00000 -3.12857 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 0.00000 0.00000 0.00000 0.00220 D80 -3.13924 -0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 -0.00000 0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D86 -3.13464 0.00000 0.00000 0.00000 0.00000 -3.13464 D87 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D88 0.00177 0.00000 0.00000 0.00000 0.00000 0.00177 D89 -3.04040 0.00000 0.00000 0.00002 0.00002 -3.04038 D90 0.10194 0.00000 0.00000 0.00002 0.00002 0.10195 D91 0.10658 0.00000 0.00000 0.00002 0.00002 0.10660 D92 -3.03427 0.00000 0.00000 0.00002 0.00002 -3.03425 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 -0.00000 -0.00000 -0.00156 D100 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 0.00000 0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-7.730842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730724 2.573143 2 9 0 -3.567919 -1.090240 1.752927 3 9 0 -7.014338 -1.105442 -1.411774 4 8 0 -0.869915 0.259132 -1.274015 5 7 0 -2.106323 2.040720 0.703489 6 7 0 1.543506 -1.027865 0.242237 7 7 0 -1.797471 2.734082 -0.414075 8 7 0 -3.462466 3.760846 0.708593 9 7 0 8.630867 0.988164 -1.660714 10 6 0 -1.555183 -0.221008 -0.146498 11 6 0 -0.890255 -1.574969 0.260696 12 6 0 -1.417061 0.802590 1.005385 13 6 0 -3.035681 -0.462139 -0.472677 14 6 0 -0.804272 -2.529794 -0.933111 15 6 0 0.472519 -1.397044 0.874963 16 6 0 -3.968320 -0.881659 0.476785 17 6 0 -3.517368 -0.273627 -1.770358 18 6 0 2.644717 -0.978629 1.067319 19 6 0 -5.305809 -1.104445 0.193767 20 6 0 -4.851167 -0.484633 -2.106003 21 6 0 -3.101119 2.664935 1.355266 22 6 0 2.396624 -1.327533 2.372475 23 6 0 -5.725528 -0.896839 -1.112157 24 6 0 3.938132 -0.566814 0.502323 25 6 0 -2.640862 3.753590 -0.366380 26 6 0 5.121922 -0.609005 1.254145 27 6 0 3.997755 -0.117087 -0.824967 28 6 0 6.328529 -0.209965 0.703440 29 6 0 5.199922 0.283639 -1.386353 30 6 0 6.375442 0.240823 -0.624078 31 6 0 7.618774 0.652803 -1.196251 32 1 0 -1.537145 -2.017056 1.025094 33 1 0 -0.355851 1.022722 1.147688 34 1 0 -1.831630 0.413290 1.935274 35 1 0 -0.144038 -2.117000 -1.697062 36 1 0 -1.793254 -2.690963 -1.369756 37 1 0 -0.407310 -3.496440 -0.612084 38 1 0 -1.048427 1.217806 -1.335560 39 1 0 -2.809539 0.040327 -2.529200 40 1 0 -5.992638 -1.428056 0.966584 41 1 0 -5.212707 -0.335078 -3.117060 42 1 0 -3.517979 2.295142 2.281806 43 1 0 3.079462 -1.364532 3.209125 44 1 0 -2.653879 4.514885 -1.134196 45 1 0 5.107770 -0.963835 2.279556 46 1 0 3.082839 -0.086477 -1.406073 47 1 0 7.238785 -0.247472 1.292394 48 1 0 5.236079 0.631690 -2.413296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435143 0.000000 3 F 8.743748 4.679035 0.000000 4 O 4.622008 4.273455 6.295632 0.000000 5 N 5.083340 3.611163 6.201717 2.934840 0.000000 6 N 2.562673 5.330361 8.716563 3.127297 4.790639 7 N 5.942560 4.738758 6.553858 2.779431 1.350959 8 N 7.164024 4.963345 6.386902 4.786863 2.190430 9 N 9.355744 12.836787 15.786628 9.536555 11.044663 10 C 3.867712 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103482 6.365690 2.391585 3.840325 12 C 3.680103 2.961050 6.388487 2.406320 1.448859 13 C 5.016754 2.372994 4.138292 2.419280 2.917426 14 C 3.915052 4.113984 6.389274 2.810451 5.026270 15 C 1.751724 4.146094 7.833724 3.027070 4.300936 16 C 5.226469 1.353649 3.590956 3.737221 3.472568 17 C 6.256462 3.617036 3.612381 2.745760 3.669765 18 C 2.539318 6.251349 9.972930 4.400743 5.641030 19 C 6.530440 2.334833 2.344533 4.867328 4.515373 20 C 7.399081 4.111548 2.355137 4.134702 4.669564 21 C 5.965351 3.804915 6.097995 4.204673 1.343159 22 C 1.713465 6.001327 10.145742 5.146326 5.865763 23 C 7.491589 3.591850 1.339521 4.993941 5.002446 24 C 3.981113 7.627503 11.131509 5.191809 6.585981 25 C 7.083203 5.367829 6.620448 4.021354 2.089085 26 C 4.708441 8.717437 12.435529 6.561049 7.718276 27 C 4.974110 8.051832 11.071919 4.902795 6.652224 28 C 6.082935 9.990795 13.539132 7.479838 8.729966 29 C 6.292520 9.413696 12.293021 6.070926 7.799743 30 C 6.769716 10.309816 13.480323 7.274472 8.771682 31 C 8.195134 11.699486 14.739941 8.498168 10.005641 32 H 2.771165 2.347929 6.063745 3.303352 4.110103 33 H 3.289643 3.892083 7.444151 2.590748 2.073110 34 H 3.410936 2.304030 6.353719 3.353833 2.059436 35 H 4.378517 4.967859 6.950228 2.520292 5.186506 36 H 4.785723 3.932289 5.456681 3.092698 5.175440 37 H 3.819368 4.623043 7.071718 3.841416 5.939488 38 H 5.213679 4.605831 6.402764 0.977092 2.440093 39 H 6.464823 4.493321 4.499085 2.320669 3.866053 40 H 6.931588 2.571325 2.608550 5.840306 5.215848 41 H 8.354729 5.195418 2.597564 4.754970 5.467232 42 H 5.869572 3.426809 6.118091 4.878672 2.132741 43 H 2.448619 6.810538 11.104263 6.191318 6.690764 44 H 8.018325 6.370902 7.118900 4.616656 3.130239 45 H 4.440945 8.692578 12.672470 7.060895 7.972107 46 H 4.900067 7.430976 10.148463 3.970031 5.991879 47 H 6.784565 10.849296 14.532728 8.520219 9.639174 48 H 7.115454 9.891049 12.413437 6.222534 8.100036 6 7 8 9 10 6 N 0.000000 7 N 5.073965 0.000000 8 N 6.943271 2.255401 0.000000 9 N 7.610275 10.646717 12.631314 0.000000 10 C 3.225525 2.977056 4.497118 10.368731 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563414 2.426982 3.608746 10.397277 1.547147 13 C 4.669058 3.428182 4.405808 11.816224 1.535060 14 C 3.024780 5.381843 7.023769 10.095904 2.552081 15 C 1.297555 4.886786 6.489655 8.870035 2.556955 16 C 5.518751 4.310430 4.675733 12.915288 2.578404 17 C 5.498351 3.720735 4.735524 12.214081 2.547520 18 C 1.376899 5.975934 7.738798 6.866181 4.436947 19 C 6.849915 5.235666 5.228194 14.214396 3.868260 20 C 6.833826 4.748454 5.279634 13.569549 3.843523 21 C 6.037230 2.198828 1.322792 12.228949 3.601927 22 C 2.314201 6.469313 7.936564 7.777844 4.815226 23 C 7.395297 5.394492 5.489135 14.490005 4.333707 24 C 2.452437 6.680782 8.575549 5.396151 5.542298 25 C 6.382920 1.324001 1.353016 11.677961 4.126073 26 C 3.742253 7.863662 9.648054 4.833224 6.833452 27 C 2.826974 6.471681 8.546641 4.835885 5.595199 28 C 4.876280 8.714822 10.565555 3.510769 7.929403 29 C 4.212093 7.477534 9.566438 3.513262 6.886462 30 C 5.070273 8.547336 10.533328 2.592311 7.958403 31 C 6.465506 9.675185 11.665430 1.162981 9.275075 32 H 3.328931 4.971146 6.098458 10.937705 2.144468 33 H 2.938079 2.728759 4.164275 9.415382 2.158745 34 H 4.041640 3.302527 3.920523 11.078153 2.193749 35 H 2.791935 5.283266 7.165767 9.308186 2.826723 36 H 4.061820 5.508581 6.980805 11.058162 2.766535 37 H 3.260278 6.386796 7.984132 10.143962 3.501833 38 H 3.774997 1.925954 4.058719 9.687476 1.934130 39 H 5.269810 3.571324 4.975126 11.512409 2.705360 40 H 7.581444 6.068693 5.778670 15.052831 4.731481 41 H 7.577021 5.328199 5.871589 13.982720 4.713250 42 H 6.389120 3.228094 2.150899 12.839241 4.010017 43 H 3.357817 7.328758 8.678651 7.750394 5.835049 44 H 7.087644 2.103157 2.149015 11.834715 4.960985 45 H 4.105940 8.283272 9.911584 5.634558 7.129690 46 H 2.443907 5.723376 7.881289 5.656882 4.807897 47 H 5.843633 9.667245 11.442212 3.490778 8.910948 48 H 4.841598 7.608401 9.757177 3.495431 7.210181 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530639 0.000000 14 C 1.531097 3.903595 3.076749 0.000000 15 C 1.505368 2.902742 3.872679 2.486452 0.000000 16 C 3.162571 3.102424 1.395453 3.836060 4.488342 17 C 3.566566 3.643389 1.396974 3.626591 4.917213 18 C 3.674546 4.435607 5.908068 4.278242 2.220476 19 C 4.441057 4.406571 2.451568 4.854411 5.825694 20 C 4.741194 4.809446 2.442182 4.683558 6.169302 21 C 4.905384 2.535113 3.622741 6.123510 5.431506 22 C 3.914640 4.577177 6.193039 4.755845 2.439171 23 C 5.071928 5.092635 2.798781 5.188195 6.527989 24 C 4.938429 5.550354 7.042418 5.329555 3.583102 25 C 5.643704 3.476756 4.235511 6.570781 6.145169 26 C 6.169789 6.694234 8.339662 6.602521 4.730933 27 C 5.215048 5.789320 7.050702 5.375157 4.117687 28 C 7.360033 7.817326 9.441147 7.677027 5.977577 29 C 6.577040 7.055082 8.319625 6.646140 5.503325 30 C 7.541238 7.980841 9.438554 7.701955 6.306681 31 C 8.915674 9.301395 10.737042 9.008100 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141397 2.572128 34 H 2.764702 1.090008 2.830961 4.236135 3.116196 35 H 2.164129 4.177058 3.549547 1.090838 2.741129 36 H 2.172377 4.241194 2.704816 1.093033 3.441905 37 H 2.164955 4.702920 4.016808 1.093180 2.718983 38 H 3.220659 2.405893 2.741526 3.777046 3.746615 39 H 3.751847 3.874704 2.129061 3.629617 4.942293 40 H 5.153074 5.090500 3.427544 5.633987 6.465880 41 H 5.624069 5.718021 3.427586 5.387087 7.027503 42 H 5.095840 2.875904 3.927134 6.401555 5.615650 43 H 4.949361 5.456336 7.194787 5.796494 3.499361 44 H 6.491719 4.459671 5.035291 7.286219 6.982979 45 H 6.358112 6.878749 8.610591 6.908379 4.862726 46 H 4.558421 5.182148 6.200696 4.615530 3.706006 47 H 8.301081 8.724028 10.427186 8.651742 6.875909 48 H 7.039286 7.482036 8.566474 6.976515 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640059 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755276 4.310213 6.809779 4.518625 4.996282 22 C 6.656196 7.297197 1.373577 8.007747 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799713 1.470285 9.264702 9.168528 25 C 4.894753 4.354067 7.237868 5.569220 5.086676 26 C 9.127492 9.159553 2.511587 10.493209 10.524664 27 C 8.107865 7.575972 2.480669 9.411111 8.948719 28 C 10.321222 10.152114 3.780704 11.679798 11.530568 29 C 9.427930 8.743521 3.760705 10.714194 10.106065 30 C 10.462565 9.972277 4.273898 11.786867 11.347208 31 C 11.807386 11.189349 5.703207 13.117352 12.554714 32 H 2.738682 3.843875 4.309070 3.965702 4.809868 33 H 4.138443 4.493407 3.607668 5.471461 5.750347 34 H 2.893013 4.128593 4.767438 4.172084 5.124041 35 H 4.569115 3.844834 4.088379 5.589667 4.998892 36 H 3.378491 2.996091 5.344811 4.159289 3.841977 37 H 4.550110 4.626076 4.298213 5.510565 5.572310 38 H 4.027173 2.917035 4.923156 5.084977 4.237065 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681436 4.797771 7.083175 4.371892 5.362594 43 H 7.574304 8.336876 2.219292 8.914752 9.587476 44 H 5.783227 4.907155 7.943581 6.353983 5.546861 45 H 9.253764 9.553596 2.745245 10.621343 10.892346 46 H 7.341410 6.612901 2.665625 8.600300 7.974765 47 H 11.254626 11.183737 4.657330 12.621736 12.560744 48 H 9.765437 8.823594 4.628495 10.997379 10.153480 21 22 23 24 25 21 C 0.000000 22 C 6.870203 0.000000 23 C 5.065761 8.848588 0.000000 24 C 7.792482 2.540160 9.803152 0.000000 25 C 2.088318 7.661293 5.630083 7.918567 0.000000 26 C 8.851401 3.032192 11.106277 1.402987 9.050920 27 C 7.930137 3.775240 9.758726 1.402678 7.698291 28 C 9.879685 4.415259 12.209360 2.425239 9.864292 29 C 9.060592 4.958139 10.992460 2.425382 8.634744 30 C 9.979946 5.222074 12.164126 2.803843 9.679860 31 C 11.201563 6.627849 13.434242 4.233172 10.750056 32 H 4.947330 4.214904 4.833764 5.688160 6.037777 33 H 3.205690 3.820984 6.133926 4.624004 3.869279 34 H 2.649134 4.593446 5.115243 6.025290 4.136432 35 H 6.397495 4.862031 5.743165 4.889221 6.516800 36 H 6.149951 5.780857 4.329898 6.392611 6.577041 37 H 7.006398 4.633983 5.940660 5.357936 7.590261 38 H 3.680798 5.665390 5.137792 5.606108 3.147279 39 H 4.697091 7.280219 3.374802 7.422252 4.300531 40 H 5.026384 8.506841 2.162106 9.978851 6.313529 41 H 5.784512 9.435140 2.144341 9.843347 5.558582 42 H 1.081201 6.936464 5.155676 8.182356 3.147903 43 H 7.607429 1.080565 9.819372 2.949652 8.467675 44 H 3.133650 8.481638 6.222723 8.482716 1.081334 45 H 9.022646 2.737010 11.352029 2.164310 9.449677 46 H 7.310033 4.035905 8.850446 2.145745 6.970497 47 H 10.742424 5.077365 13.201400 3.408886 10.787375 48 H 9.372567 5.899547 11.143886 3.409092 8.716785 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137405 8.076996 7.516406 8.392069 33 H 5.716630 4.913697 6.811593 6.150953 7.004343 34 H 7.061226 6.471628 8.276114 7.777708 8.598608 35 H 6.222057 4.681309 7.161935 5.866645 7.015286 36 H 7.683688 6.360615 8.741673 7.599543 8.710855 37 H 6.510952 5.556073 7.609405 6.806582 7.744224 38 H 6.936642 5.244673 7.785597 6.317999 7.521604 39 H 8.811549 7.019149 9.696230 8.094243 9.382620 40 H 11.148406 10.234073 12.384027 11.564585 12.581127 41 H 11.224393 9.493883 12.157795 10.573599 11.867258 42 H 9.172679 8.482756 10.282048 9.669712 10.513998 43 H 2.926501 4.321259 4.262384 5.322710 5.304158 44 H 9.613610 8.111413 10.314299 8.924641 10.002822 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320188 3.263547 0.000000 34 H 9.958612 2.611845 1.780344 0.000000 35 H 8.257353 3.059554 4.242089 4.737531 0.000000 36 H 9.989852 2.501009 4.711168 4.534433 1.776647 37 H 9.054032 2.479003 4.849976 4.878905 1.774639 38 H 8.686714 4.034336 2.585390 3.458180 3.474124 39 H 10.530983 4.299397 4.528266 4.585514 3.528655 40 H 13.938377 4.494637 6.149185 4.652193 6.463418 41 H 13.012006 5.787594 6.604600 6.125178 5.557251 42 H 11.782251 4.908980 3.592260 2.550534 6.832413 43 H 6.639453 5.148675 4.663677 5.376075 5.918432 44 H 10.974831 6.969641 4.762681 5.188528 7.113229 45 H 4.582564 6.843819 5.922727 7.083099 6.687658 46 H 4.600573 5.566144 4.424545 5.963755 3.823668 47 H 2.673619 8.956553 7.701483 9.117146 8.181568 48 H 2.675608 8.044561 6.641024 8.301222 6.083909 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979248 4.812334 0.000000 39 H 3.136414 4.685590 2.431615 0.000000 40 H 4.968726 6.161679 6.061821 4.950633 0.000000 41 H 4.505100 6.273830 4.788154 2.502343 4.298725 42 H 6.416372 7.182847 4.510508 5.360211 4.660038 43 H 6.816813 5.595021 6.660488 8.341603 9.345375 44 H 7.260882 8.336726 3.672704 4.689556 7.132962 45 H 7.995285 6.722483 7.465078 9.317524 11.187424 46 H 5.528196 4.943623 4.332837 5.999801 9.475949 47 H 9.728074 8.523239 8.816522 10.754359 13.287983 48 H 7.844777 7.220365 6.403129 8.068155 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240025 0.000000 43 H 10.480480 7.601274 0.000000 44 H 5.831080 4.164493 9.289951 0.000000 45 H 11.663235 9.220873 2.266868 10.095211 0.000000 46 H 8.473804 7.927380 4.788892 7.359101 4.295808 47 H 13.209489 11.097378 4.713985 11.244251 2.455380 48 H 10.516989 10.071971 6.344093 8.886323 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5701503227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2497 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2849 2652. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000127 -0.000000862 -0.000000905 2 9 0.000000126 -0.000001105 -0.000000312 3 9 -0.000000113 0.000000401 -0.000000026 4 8 -0.000000139 0.000000662 0.000000215 5 7 -0.000000316 -0.000000493 0.000001427 6 7 -0.000000110 0.000000220 -0.000000656 7 7 0.000000015 0.000000221 0.000001940 8 7 0.000000044 -0.000000293 0.000002696 9 7 -0.000000207 0.000001290 -0.000000015 10 6 -0.000000024 -0.000000064 0.000000138 11 6 0.000000049 -0.000000138 -0.000000681 12 6 0.000000019 -0.000000543 0.000000646 13 6 -0.000000150 0.000000119 -0.000000215 14 6 0.000000119 0.000000388 -0.000001338 15 6 0.000000370 -0.000000934 -0.000000781 16 6 0.000000067 -0.000000432 -0.000000142 17 6 -0.000000042 0.000000729 0.000000333 18 6 -0.000000189 -0.000000362 -0.000000726 19 6 0.000000207 -0.000000363 0.000000008 20 6 -0.000000080 0.000000901 0.000000170 21 6 0.000000147 -0.000001296 0.000001625 22 6 0.000000353 -0.000001581 -0.000000710 23 6 -0.000000013 0.000000375 -0.000000220 24 6 0.000000258 -0.000000017 -0.000000428 25 6 -0.000000494 -0.000000050 0.000001700 26 6 0.000000211 -0.000000476 -0.000000588 27 6 -0.000000111 0.000000673 -0.000000434 28 6 -0.000000028 -0.000000133 -0.000000350 29 6 -0.000000086 0.000000971 -0.000000230 30 6 -0.000000014 0.000000682 -0.000000348 31 6 -0.000000086 0.000000962 -0.000000151 32 1 0.000000187 -0.000000576 -0.000000924 33 1 0.000000024 -0.000000663 0.000000647 34 1 0.000000174 -0.000001150 0.000000325 35 1 -0.000000049 0.000000870 -0.000001047 36 1 0.000000063 0.000000644 -0.000001246 37 1 0.000000096 0.000000328 -0.000001778 38 1 -0.000000134 0.000000587 0.000000766 39 1 -0.000000207 0.000001198 0.000000305 40 1 0.000000080 -0.000000814 -0.000000296 41 1 -0.000000229 0.000001409 0.000000233 42 1 0.000000103 -0.000001322 0.000001370 43 1 0.000000307 -0.000001606 -0.000000896 44 1 -0.000000278 0.000000564 0.000002581 45 1 0.000000179 -0.000000969 -0.000000875 46 1 -0.000000113 0.000000872 -0.000000206 47 1 0.000000102 -0.000000349 -0.000000601 48 1 -0.000000213 0.000001527 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002696 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000076 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -2.59D-11 DEPred=-7.73D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.07816325D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 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0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07290 A72 2.10929 -0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 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-0.00320 D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.926474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743398 -1.730758 2.573131 2 9 0 -3.567916 -1.090227 1.752934 3 9 0 -7.014354 -1.105416 -1.411745 4 8 0 -0.869919 0.259105 -1.274035 5 7 0 -2.106293 2.040713 0.703474 6 7 0 1.543497 -1.027873 0.242232 7 7 0 -1.797448 2.734066 -0.414098 8 7 0 -3.462404 3.760864 0.708595 9 7 0 8.630847 0.988230 -1.660686 10 6 0 -1.555183 -0.221025 -0.146510 11 6 0 -0.890262 -1.574988 0.260687 12 6 0 -1.417041 0.802577 1.005368 13 6 0 -3.035685 -0.462145 -0.472677 14 6 0 -0.804282 -2.529816 -0.933118 15 6 0 0.472513 -1.397068 0.874954 16 6 0 -3.968322 -0.881650 0.476794 17 6 0 -3.517378 -0.273637 -1.770356 18 6 0 2.644707 -0.978643 1.067316 19 6 0 -5.305815 -1.104425 0.193784 20 6 0 -4.851181 -0.484631 -2.105993 21 6 0 -3.101065 2.664949 1.355266 22 6 0 2.396618 -1.327571 2.372466 23 6 0 -5.725540 -0.896822 -1.112138 24 6 0 3.938121 -0.566812 0.502325 25 6 0 -2.640824 3.753587 -0.366396 26 6 0 5.121907 -0.608990 1.254153 27 6 0 3.997745 -0.117082 -0.824963 28 6 0 6.328512 -0.209934 0.703455 29 6 0 5.199910 0.283660 -1.386343 30 6 0 6.375426 0.240857 -0.624063 31 6 0 7.618756 0.652854 -1.196228 32 1 0 -1.537155 -2.017070 1.025086 33 1 0 -0.355829 1.022698 1.147663 34 1 0 -1.831608 0.413283 1.935261 35 1 0 -0.144042 -2.117030 -1.697067 36 1 0 -1.793264 -2.690979 -1.369766 37 1 0 -0.407330 -3.496465 -0.612086 38 1 0 -1.048425 1.217779 -1.335584 39 1 0 -2.809550 0.040306 -2.529204 40 1 0 -5.992643 -1.428024 0.966607 41 1 0 -5.212725 -0.335079 -3.117048 42 1 0 -3.517915 2.295169 2.281814 43 1 0 3.079457 -1.364580 3.209115 44 1 0 -2.653840 4.514878 -1.134216 45 1 0 5.107755 -0.963820 2.279564 46 1 0 3.082830 -0.086481 -1.406073 47 1 0 7.238766 -0.247429 1.292413 48 1 0 5.236067 0.631713 -2.413285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743742 4.679034 0.000000 4 O 4.622016 4.273456 6.295630 0.000000 5 N 5.083341 3.611163 6.201721 2.934841 0.000000 6 N 2.562674 5.330352 8.716563 3.127292 4.790609 7 N 5.942566 4.738755 6.553856 2.779431 1.350959 8 N 7.164020 4.963353 6.386930 4.786870 2.190430 9 N 9.355744 12.836767 15.786628 9.536545 11.044598 10 C 3.867715 2.900775 5.673228 1.404074 2.478236 11 C 2.835579 3.103486 6.365692 2.391585 3.840324 12 C 3.680104 2.961051 6.388488 2.406321 1.448858 13 C 5.016752 2.372994 4.138291 2.419280 2.917430 14 C 3.915047 4.113996 6.389288 2.810447 5.026272 15 C 1.751723 4.146090 7.833724 3.027075 4.300929 16 C 5.226464 1.353648 3.590956 3.737221 3.472570 17 C 6.256461 3.617036 3.612382 2.745758 3.669770 18 C 2.539318 6.251337 9.972927 4.400743 5.641002 19 C 6.530434 2.334832 2.344533 4.867327 4.515375 20 C 7.399078 4.111548 2.355137 4.134700 4.669569 21 C 5.965345 3.804923 6.098018 4.204678 1.343158 22 C 1.713465 6.001318 10.145738 5.146336 5.865755 23 C 7.491583 3.591850 1.339521 4.993939 5.002450 24 C 3.981113 7.627488 11.131508 5.191806 6.585939 25 C 7.083207 5.367829 6.620455 4.021357 2.089086 26 C 4.708440 8.717419 12.435525 6.561045 7.718229 27 C 4.974110 8.051819 11.071921 4.902789 6.652179 28 C 6.082934 9.990776 13.539130 7.479831 8.729911 29 C 6.292520 9.413681 12.293023 6.070918 7.799691 30 C 6.769716 10.309799 13.480323 7.274464 8.771625 31 C 8.195134 11.699466 14.739941 8.498159 10.005579 32 H 2.771162 2.347934 6.063743 3.303351 4.110104 33 H 3.289648 3.892083 7.444152 2.590750 2.073110 34 H 3.410931 2.304030 6.353720 3.353833 2.059437 35 H 4.378510 4.967871 6.950249 2.520292 5.186507 36 H 4.785720 3.932308 5.456698 3.092688 5.175444 37 H 3.819360 4.623051 7.071728 3.841415 5.939488 38 H 5.213689 4.605830 6.402761 0.977092 2.440095 39 H 6.464823 4.493321 4.499085 2.320666 3.866058 40 H 6.931581 2.571326 2.608549 5.840306 5.215850 41 H 8.354727 5.195418 2.597565 4.754967 5.467238 42 H 5.869561 3.426824 6.118124 4.878678 2.132741 43 H 2.448619 6.810529 11.104258 6.191329 6.690760 44 H 8.018331 6.370901 7.118905 4.616658 3.130240 45 H 4.440944 8.692559 12.672464 7.060893 7.972062 46 H 4.900067 7.430966 10.148467 3.970024 5.991840 47 H 6.784564 10.849275 14.532724 8.520212 9.639118 48 H 7.115455 9.891035 12.413441 6.222524 8.099984 6 7 8 9 10 6 N 0.000000 7 N 5.073940 0.000000 8 N 6.943238 2.255401 0.000000 9 N 7.610275 10.646655 12.631220 0.000000 10 C 3.225514 2.977055 4.497126 10.368714 0.000000 11 C 2.494566 4.454915 5.940359 10.045559 1.562417 12 C 3.563385 2.426982 3.608746 10.397229 1.547147 13 C 4.669053 3.428181 4.405826 11.816214 1.535061 14 C 3.024789 5.381841 7.023781 10.095923 2.552082 15 C 1.297555 4.886783 6.489647 8.870035 2.556954 16 C 5.518745 4.310427 4.675749 12.915275 2.578405 17 C 5.498349 3.720735 4.735549 12.214078 2.547520 18 C 1.376898 5.975913 7.738761 6.866181 4.436940 19 C 6.849911 5.235663 5.228215 14.214387 3.868260 20 C 6.833826 4.748453 5.279663 13.569550 3.843523 21 C 6.037196 2.198828 1.322792 12.228864 3.601934 22 C 2.314201 6.469314 7.936547 7.777843 4.815227 23 C 7.395296 5.394489 5.489162 14.490002 4.333708 24 C 2.452437 6.680747 8.575494 5.396151 5.542287 25 C 6.382893 1.324002 1.353016 11.677883 4.126076 26 C 3.742254 7.863623 9.647988 4.833224 6.833440 27 C 2.826973 6.471639 8.546584 4.835884 5.595186 28 C 4.876281 8.714774 10.565477 3.510769 7.929388 29 C 4.212093 7.477484 9.566368 3.513262 6.886448 30 C 5.070274 8.547283 10.533249 2.592311 7.958388 31 C 6.465507 9.675126 11.665341 1.162981 9.275059 32 H 3.328932 4.971146 6.098465 10.937707 2.144467 33 H 2.938041 2.728762 4.164270 9.415325 2.158745 34 H 4.041610 3.302527 3.920523 11.078103 2.193747 35 H 2.791941 5.283266 7.165779 9.308203 2.826727 36 H 4.061826 5.508577 6.980823 11.058178 2.766534 37 H 3.260297 6.386794 7.984141 10.143998 3.501833 38 H 3.774985 1.925954 4.058725 9.687450 1.934129 39 H 5.269809 3.571325 4.975150 11.512409 2.705359 40 H 7.581441 6.068690 5.778689 15.052820 4.731483 41 H 7.577022 5.328199 5.871620 13.982726 4.713250 42 H 6.389084 3.228093 2.150899 12.839152 4.010026 43 H 3.357817 7.328764 8.678637 7.750393 5.835051 44 H 7.087619 2.103157 2.149015 11.834634 4.960987 45 H 4.105942 8.283237 9.911520 5.634558 7.129679 46 H 2.443906 5.723340 7.881242 5.656883 4.807886 47 H 5.843634 9.667195 11.442129 3.490778 8.910933 48 H 4.841598 7.608349 9.757107 3.495431 7.210167 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530641 0.000000 14 C 1.531097 3.903594 3.076757 0.000000 15 C 1.505368 2.902733 3.872679 2.486452 0.000000 16 C 3.162574 3.102425 1.395454 3.836072 4.488340 17 C 3.566566 3.643390 1.396974 3.626597 4.917214 18 C 3.674545 4.435582 5.908062 4.278247 2.220476 19 C 4.441060 4.406572 2.451568 4.854425 5.825693 20 C 4.741195 4.809447 2.442182 4.683568 6.169303 21 C 4.905387 2.535113 3.622756 6.123520 5.431496 22 C 3.914640 4.577170 6.193037 4.755842 2.439171 23 C 5.071930 5.092637 2.798781 5.188208 6.527989 24 C 4.938430 5.550319 7.042411 5.329566 3.583102 25 C 5.643705 3.476757 4.235517 6.570785 6.145165 26 C 6.169790 6.694196 8.339653 6.602533 4.730933 27 C 5.215049 5.789283 7.050696 5.375170 4.117687 28 C 7.360035 7.817284 9.441137 7.677042 5.977577 29 C 6.577041 7.055041 8.319617 6.646155 5.503326 30 C 7.541239 7.980797 9.438545 7.701971 6.306682 31 C 8.915675 9.301348 10.737032 9.008117 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796483 1.093103 3.465817 4.141391 2.572118 34 H 2.764698 1.090007 2.830961 4.236134 3.116183 35 H 2.164129 4.177055 3.549560 1.090838 2.741127 36 H 2.172377 4.241195 2.704825 1.093033 3.441905 37 H 2.164955 4.702918 4.016813 1.093180 2.718985 38 H 3.220659 2.405894 2.741524 3.777043 3.746619 39 H 3.751844 3.874705 2.129061 3.629617 4.942294 40 H 5.153078 5.090502 3.427545 5.634003 6.465879 41 H 5.624069 5.718023 3.427586 5.387095 7.027505 42 H 5.095845 2.875903 3.927155 6.401568 5.615638 43 H 4.949360 5.456333 7.194786 5.796490 3.499361 44 H 6.491720 4.459672 5.035295 7.286222 6.982976 45 H 6.358113 6.878714 8.610582 6.908390 4.862726 46 H 4.558421 5.182115 6.200692 4.615541 3.706006 47 H 8.301082 8.723985 10.427176 8.651757 6.875909 48 H 7.039287 7.481995 8.566468 6.976531 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820609 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391475 8.154893 2.424832 0.000000 21 C 3.755291 4.310234 6.809742 4.518643 4.996306 22 C 6.656191 7.297198 1.373577 8.007741 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264695 9.168528 25 C 4.894756 4.354076 7.237843 5.569224 5.086685 26 C 9.127480 9.159551 2.511588 10.493199 10.524663 27 C 8.107858 7.575972 2.480669 9.411106 8.948722 28 C 10.321209 10.152110 3.780704 11.679787 11.530567 29 C 9.427921 8.743521 3.760706 10.714188 10.106067 30 C 10.462553 9.972275 4.273898 11.786859 11.347209 31 C 11.807374 11.189347 5.703207 13.117343 12.554715 32 H 2.738682 3.843870 4.309070 3.965701 4.809864 33 H 4.138444 4.493408 3.607636 5.471462 5.750349 34 H 2.893013 4.128593 4.767409 4.172085 5.124042 35 H 4.569130 3.844849 4.088381 5.589686 4.998910 36 H 3.378510 2.996095 5.344815 4.159309 3.841986 37 H 4.550119 4.626079 4.298226 5.510575 5.572316 38 H 4.027172 2.917032 4.923151 5.084975 4.237061 39 H 3.350937 1.084173 6.612272 3.867352 2.150099 40 H 2.153211 3.866589 8.649619 1.083376 3.410834 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681459 4.797796 7.083133 4.371920 5.362624 43 H 7.574298 8.336877 2.219293 8.914745 9.587476 44 H 5.783229 4.907163 7.943558 6.353985 5.546869 45 H 9.253751 9.553592 2.745245 10.621332 10.892343 46 H 7.341405 6.612902 2.665625 8.600297 7.974769 47 H 11.254612 11.183733 4.657330 12.621725 12.560742 48 H 9.765429 8.823595 4.628496 10.997375 10.153484 21 22 23 24 25 21 C 0.000000 22 C 6.870184 0.000000 23 C 5.065784 8.848585 0.000000 24 C 7.792428 2.540160 9.803150 0.000000 25 C 2.088318 7.661288 5.630090 7.918525 0.000000 26 C 8.851338 3.032191 11.106273 1.402987 9.050870 27 C 7.930082 3.775241 9.758726 1.402679 7.698243 28 C 9.879612 4.415258 12.209355 2.425239 9.864231 29 C 9.060527 4.958140 10.992460 2.425382 8.634685 30 C 9.979872 5.222074 12.164124 2.803842 9.679794 31 C 11.201483 6.627849 13.434240 4.233171 10.749983 32 H 4.947336 4.214903 4.833762 5.688161 6.037780 33 H 3.205684 3.820977 6.133927 4.623960 3.869280 34 H 2.649135 4.593432 5.115244 6.025253 4.136433 35 H 6.397503 4.862026 5.743184 4.889229 6.516805 36 H 6.149968 5.780855 4.329915 6.392620 6.577046 37 H 7.006405 4.633981 5.940669 5.357960 7.590264 38 H 3.680802 5.665399 5.137789 5.606096 3.147281 39 H 4.697110 7.280223 3.374801 7.422252 4.300542 40 H 5.026401 8.506834 2.162105 9.978844 6.313531 41 H 5.784537 9.435142 2.144341 9.843351 5.558592 42 H 1.081200 6.936437 5.155708 8.182298 3.147902 43 H 7.607412 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481636 6.222727 8.482676 1.081334 45 H 9.022584 2.737007 11.352023 2.164310 9.449630 46 H 7.309988 4.035907 8.850448 2.145746 6.970456 47 H 10.742347 5.077364 13.201394 3.408886 10.787311 48 H 9.372503 5.899549 11.143888 3.409092 8.716724 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810159 6.137406 8.076998 7.516407 8.392071 33 H 5.716584 4.913650 6.811542 6.150902 7.004290 34 H 7.061185 6.471590 8.276068 7.777667 8.598562 35 H 6.222066 4.681320 7.161947 5.866659 7.015300 36 H 7.683698 6.360624 8.741686 7.599554 8.710868 37 H 6.510978 5.556099 7.609435 6.806611 7.744256 38 H 6.936629 5.244656 7.785578 6.317977 7.521582 39 H 8.811549 7.019151 9.696230 8.094245 9.382621 40 H 11.148396 10.234068 12.384016 11.564578 12.581118 41 H 11.224395 9.493889 12.157798 10.573606 11.867263 42 H 9.172609 8.482698 10.281969 9.669644 10.513920 43 H 2.926499 4.321261 4.262382 5.322711 5.304158 44 H 9.613562 8.111366 10.314239 8.924581 10.002757 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320133 3.263548 0.000000 34 H 9.958564 2.611846 1.780343 0.000000 35 H 8.257368 3.059554 4.242079 4.737528 0.000000 36 H 9.989867 2.501011 4.711163 4.534437 1.776647 37 H 9.054067 2.479001 4.849970 4.878902 1.774639 38 H 8.686690 4.034335 2.585393 3.458181 3.474123 39 H 10.530983 4.299391 4.528266 4.585513 3.528666 40 H 13.938367 4.494638 6.149187 4.652195 6.463437 41 H 13.012012 5.787589 6.604601 6.125180 5.557269 42 H 11.782166 4.908990 3.592252 2.550534 6.832424 43 H 6.639452 5.148673 4.663676 5.376064 5.918425 44 H 10.974757 6.969643 4.762683 5.188529 7.113234 45 H 4.582564 6.843820 5.922685 7.083059 6.687665 46 H 4.600573 5.566144 4.424502 5.963722 3.823678 47 H 2.673619 8.956555 7.701431 9.117099 8.181581 48 H 2.675608 8.044562 6.640973 8.301181 6.083924 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979239 4.812333 0.000000 39 H 3.136407 4.685590 2.431612 0.000000 40 H 4.968750 6.161691 6.061819 4.950633 0.000000 41 H 4.505105 6.273836 4.788150 2.502344 4.298725 42 H 6.416395 7.182856 4.510512 5.360232 4.660066 43 H 6.816810 5.595016 6.660501 8.341608 9.345366 44 H 7.260885 8.336729 3.672706 4.689566 7.132962 45 H 7.995295 6.722507 7.465066 9.317524 11.187412 46 H 5.528202 4.943645 4.332820 5.999804 9.475946 47 H 9.728088 8.523271 8.816503 10.754358 13.287970 48 H 7.844789 7.220395 6.403105 8.068157 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240056 0.000000 43 H 10.480482 7.601248 0.000000 44 H 5.831089 4.164493 9.289954 0.000000 45 H 11.663235 9.220803 2.266863 10.095166 0.000000 46 H 8.473811 7.927333 4.788894 7.359062 4.295808 47 H 13.209492 11.097293 4.713982 11.244188 2.455380 48 H 10.516997 10.071905 6.344095 8.886261 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709967795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000002 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2274 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2301 2163. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000479 -0.000002103 -0.000000996 2 9 0.000000240 -0.000001117 -0.000000210 3 9 -0.000000068 0.000000430 -0.000000086 4 8 -0.000000066 0.000000623 0.000000307 5 7 0.000000059 -0.000000155 0.000001133 6 7 0.000000064 -0.000000567 -0.000000555 7 7 -0.000000471 -0.000000180 0.000001292 8 7 -0.000000651 -0.000000957 0.000002023 9 7 -0.000000218 0.000001230 -0.000000009 10 6 -0.000000055 0.000000051 -0.000000060 11 6 0.000000159 -0.000000301 -0.000000794 12 6 0.000000029 -0.000000611 0.000000502 13 6 0.000000049 0.000000060 0.000000241 14 6 -0.000000049 0.000000564 -0.000001118 15 6 -0.000000076 0.000000358 -0.000000723 16 6 0.000000184 -0.000000418 -0.000000306 17 6 -0.000000135 0.000000815 0.000000070 18 6 0.000000463 -0.000000617 -0.000000621 19 6 -0.000000133 -0.000000363 -0.000000348 20 6 -0.000000130 0.000000891 0.000000062 21 6 -0.000000001 -0.000000594 0.000001809 22 6 0.000000041 -0.000000553 -0.000000816 23 6 -0.000000014 0.000000245 0.000000270 24 6 -0.000000052 -0.000000194 -0.000000626 25 6 0.000000565 0.000000218 0.000002747 26 6 0.000000035 -0.000000388 -0.000000671 27 6 -0.000000049 0.000000552 -0.000000174 28 6 0.000000091 -0.000000058 -0.000000672 29 6 -0.000000146 0.000000998 -0.000000107 30 6 -0.000000110 0.000000542 -0.000000154 31 6 0.000000015 0.000001082 -0.000000210 32 1 0.000000150 -0.000000700 -0.000000926 33 1 0.000000003 -0.000000620 0.000000584 34 1 0.000000062 -0.000001079 0.000000459 35 1 -0.000000015 0.000000896 -0.000001073 36 1 0.000000004 0.000000635 -0.000001267 37 1 0.000000138 0.000000271 -0.000001811 38 1 -0.000000158 0.000000737 0.000000780 39 1 -0.000000194 0.000001209 0.000000235 40 1 0.000000190 -0.000000792 -0.000000277 41 1 -0.000000196 0.000001416 0.000000231 42 1 0.000000004 -0.000001403 0.000001637 43 1 0.000000271 -0.000001532 -0.000000890 44 1 -0.000000355 0.000000434 0.000002689 45 1 0.000000228 -0.000001002 -0.000000792 46 1 -0.000000097 0.000000898 -0.000000224 47 1 0.000000113 -0.000000372 -0.000000581 48 1 -0.000000196 0.000001525 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002747 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000099 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= 2.86D-11 DEPred=-1.93D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.23003957D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95853 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19180 0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11116 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92849 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 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D102 0.01370 0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 0.00000 0.00000 -0.00000 -0.00000 3.13690 D106 -0.00270 0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.796956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743408 -1.730726 2.573143 2 9 0 -3.567918 -1.090241 1.752927 3 9 0 -7.014337 -1.105445 -1.411775 4 8 0 -0.869914 0.259135 -1.274013 5 7 0 -2.106327 2.040722 0.703489 6 7 0 1.543508 -1.027867 0.242237 7 7 0 -1.797475 2.734083 -0.414075 8 7 0 -3.462475 3.760843 0.708590 9 7 0 8.630869 0.988161 -1.660715 10 6 0 -1.555183 -0.221006 -0.146497 11 6 0 -0.890254 -1.574967 0.260698 12 6 0 -1.417063 0.802592 1.005386 13 6 0 -3.035680 -0.462138 -0.472676 14 6 0 -0.804272 -2.529791 -0.933109 15 6 0 0.472520 -1.397042 0.874964 16 6 0 -3.968319 -0.881660 0.476785 17 6 0 -3.517367 -0.273627 -1.770358 18 6 0 2.644718 -0.978630 1.067320 19 6 0 -5.305808 -1.104447 0.193766 20 6 0 -4.851166 -0.484634 -2.106004 21 6 0 -3.101125 2.664934 1.355265 22 6 0 2.396625 -1.327530 2.372476 23 6 0 -5.725527 -0.896841 -1.112157 24 6 0 3.938134 -0.566816 0.502322 25 6 0 -2.640866 3.753591 -0.366380 26 6 0 5.121924 -0.609010 1.254143 27 6 0 3.997756 -0.117086 -0.824966 28 6 0 6.328531 -0.209971 0.703438 29 6 0 5.199923 0.283640 -1.386352 30 6 0 6.375444 0.240821 -0.624079 31 6 0 7.618776 0.652800 -1.196252 32 1 0 -1.537144 -2.017055 1.025095 33 1 0 -0.355854 1.022726 1.147690 34 1 0 -1.831633 0.413293 1.935275 35 1 0 -0.144039 -2.116997 -1.697061 36 1 0 -1.793254 -2.690961 -1.369754 37 1 0 -0.407309 -3.496437 -0.612083 38 1 0 -1.048426 1.217809 -1.335558 39 1 0 -2.809538 0.040328 -2.529200 40 1 0 -5.992636 -1.428058 0.966583 41 1 0 -5.212705 -0.335078 -3.117060 42 1 0 -3.517986 2.295141 2.281803 43 1 0 3.079463 -1.364526 3.209127 44 1 0 -2.653884 4.514885 -1.134197 45 1 0 5.107773 -0.963843 2.279553 46 1 0 3.082839 -0.086473 -1.406071 47 1 0 7.238789 -0.247480 1.292390 48 1 0 5.236080 0.631694 -2.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435145 0.000000 3 F 8.743749 4.679035 0.000000 4 O 4.622009 4.273454 6.295632 0.000000 5 N 5.083347 3.611162 6.201715 2.934839 0.000000 6 N 2.562673 5.330361 8.716563 3.127298 4.790645 7 N 5.942565 4.738757 6.553856 2.779430 1.350959 8 N 7.164031 4.963343 6.386895 4.786862 2.190429 9 N 9.355745 12.836788 15.786628 9.536556 11.044670 10 C 3.867714 2.900772 5.673228 1.404074 2.478235 11 C 2.835580 3.103481 6.365690 2.391585 3.840326 12 C 3.680108 2.961050 6.388486 2.406320 1.448858 13 C 5.016756 2.372994 4.138292 2.419281 2.917426 14 C 3.915051 4.113981 6.389272 2.810451 5.026270 15 C 1.751724 4.146093 7.833724 3.027070 4.300939 16 C 5.226471 1.353649 3.590956 3.737220 3.472567 17 C 6.256464 3.617036 3.612382 2.745760 3.669763 18 C 2.539318 6.251349 9.972930 4.400743 5.641036 19 C 6.530442 2.334833 2.344533 4.867328 4.515372 20 C 7.399082 4.111548 2.355137 4.134703 4.669562 21 C 5.965357 3.804914 6.097991 4.204672 1.343159 22 C 1.713465 6.001327 10.145742 5.146326 5.865766 23 C 7.491590 3.591850 1.339521 4.993942 5.002445 24 C 3.981113 7.627504 11.131510 5.191810 6.585987 25 C 7.083208 5.367829 6.620447 4.021354 2.089084 26 C 4.708441 8.717438 12.435530 6.561050 7.718284 27 C 4.974110 8.051832 11.071919 4.902795 6.652228 28 C 6.082935 9.990797 13.539133 7.479839 8.729974 29 C 6.292520 9.413696 12.293021 6.070926 7.799748 30 C 6.769716 10.309817 13.480323 7.274473 8.771688 31 C 8.195135 11.699486 14.739941 8.498169 10.005647 32 H 2.771165 2.347928 6.063745 3.303352 4.110103 33 H 3.289650 3.892082 7.444150 2.590748 2.073110 34 H 3.410942 2.304030 6.353718 3.353833 2.059436 35 H 4.378517 4.967856 6.950225 2.520292 5.186506 36 H 4.785722 3.932286 5.456678 3.092699 5.175439 37 H 3.819365 4.623041 7.071716 3.841416 5.939488 38 H 5.213681 4.605830 6.402766 0.977092 2.440093 39 H 6.464825 4.493321 4.499085 2.320671 3.866052 40 H 6.931589 2.571325 2.608551 5.840306 5.215846 41 H 8.354731 5.195418 2.597564 4.754971 5.467231 42 H 5.869579 3.426808 6.118086 4.878671 2.132741 43 H 2.448619 6.810538 11.104263 6.191317 6.690766 44 H 8.018331 6.370901 7.118898 4.616655 3.130239 45 H 4.440945 8.692580 12.672471 7.060896 7.972116 46 H 4.900067 7.430975 10.148463 3.970030 5.991881 47 H 6.784565 10.849297 14.532728 8.520220 9.639183 48 H 7.115454 9.891048 12.413436 6.222533 8.100039 6 7 8 9 10 6 N 0.000000 7 N 5.073971 0.000000 8 N 6.943276 2.255402 0.000000 9 N 7.610275 10.646723 12.631324 0.000000 10 C 3.225527 2.977055 4.497117 10.368732 0.000000 11 C 2.494565 4.454916 5.940353 10.045558 1.562417 12 C 3.563419 2.426982 3.608746 10.397282 1.547147 13 C 4.669059 3.428180 4.405805 11.816225 1.535060 14 C 3.024778 5.381842 7.023767 10.095904 2.552081 15 C 1.297555 4.886787 6.489656 8.870035 2.556955 16 C 5.518752 4.310428 4.675729 12.915288 2.578404 17 C 5.498352 3.720733 4.735519 12.214081 2.547520 18 C 1.376899 5.975939 7.738804 6.866181 4.436949 19 C 6.849915 5.235665 5.228190 14.214397 3.868259 20 C 6.833827 4.748451 5.279628 13.569549 3.843523 21 C 6.037236 2.198828 1.322792 12.228957 3.601926 22 C 2.314201 6.469315 7.936568 7.777844 4.815227 23 C 7.395297 5.394490 5.489129 14.490005 4.333707 24 C 2.452437 6.680788 8.575558 5.396151 5.542300 25 C 6.382925 1.324001 1.353016 11.677968 4.126073 26 C 3.742253 7.863670 9.648065 4.833224 6.833454 27 C 2.826974 6.471685 8.546647 4.835885 5.595200 28 C 4.876280 8.714830 10.565566 3.510769 7.929405 29 C 4.212093 7.477538 9.566444 3.513263 6.886463 30 C 5.070274 8.547342 10.533338 2.592311 7.958405 31 C 6.465507 9.675191 11.665439 1.162981 9.275077 32 H 3.328930 4.971146 6.098457 10.937705 2.144468 33 H 2.938086 2.728759 4.164275 9.415387 2.158745 34 H 4.041645 3.302526 3.920522 11.078157 2.193749 35 H 2.791934 5.283265 7.165764 9.308186 2.826723 36 H 4.061819 5.508579 6.980801 11.058162 2.766534 37 H 3.260275 6.386795 7.984130 10.143960 3.501833 38 H 3.774999 1.925953 4.058719 9.687477 1.934130 39 H 5.269811 3.571322 4.975122 11.512409 2.705361 40 H 7.581444 6.068692 5.778666 15.052831 4.731481 41 H 7.577021 5.328197 5.871582 13.982720 4.713250 42 H 6.389126 3.228094 2.150899 12.839250 4.010017 43 H 3.357817 7.328759 8.678655 7.750394 5.835049 44 H 7.087649 2.103157 2.149015 11.834722 4.960984 45 H 4.105940 8.283281 9.911596 5.634558 7.129693 46 H 2.443907 5.723378 7.881292 5.656883 4.807897 47 H 5.843633 9.667254 11.442225 3.490778 8.910950 48 H 4.841598 7.608404 9.757181 3.495431 7.210182 11 12 13 14 15 11 C 0.000000 12 C 2.546542 0.000000 13 C 2.525684 2.530639 0.000000 14 C 1.531097 3.903595 3.076747 0.000000 15 C 1.505368 2.902744 3.872679 2.486452 0.000000 16 C 3.162570 3.102424 1.395453 3.836057 4.488342 17 C 3.566566 3.643389 1.396974 3.626589 4.917213 18 C 3.674546 4.435612 5.908069 4.278241 2.220476 19 C 4.441056 4.406571 2.451568 4.854409 5.825694 20 C 4.741194 4.809445 2.442182 4.683557 6.169302 21 C 4.905383 2.535113 3.622738 6.123509 5.431508 22 C 3.914640 4.577179 6.193039 4.755845 2.439171 23 C 5.071927 5.092634 2.798781 5.188192 6.527989 24 C 4.938429 5.550359 7.042419 5.329554 3.583102 25 C 5.643704 3.476756 4.235510 6.570780 6.145171 26 C 6.169789 6.694240 8.339663 6.602520 4.730933 27 C 5.215048 5.789323 7.050702 5.375157 4.117687 28 C 7.360034 7.817332 9.441149 7.677026 5.977577 29 C 6.577040 7.055085 8.319625 6.646140 5.503325 30 C 7.541238 7.980846 9.438555 7.701954 6.306682 31 C 8.915674 9.301399 10.737043 9.008100 7.717562 32 H 1.094629 2.822272 2.628059 2.152804 2.108484 33 H 2.796489 1.093103 3.465816 4.141399 2.572131 34 H 2.764703 1.090007 2.830961 4.236136 3.116198 35 H 2.164129 4.177058 3.549545 1.090838 2.741129 36 H 2.172377 4.241193 2.704814 1.093033 3.441905 37 H 2.164955 4.702921 4.016807 1.093180 2.718983 38 H 3.220659 2.405892 2.741526 3.777046 3.746615 39 H 3.751847 3.874704 2.129061 3.629616 4.942294 40 H 5.153073 5.090499 3.427544 5.633984 6.465880 41 H 5.624069 5.718021 3.427586 5.387086 7.027503 42 H 5.095839 2.875904 3.927132 6.401553 5.615652 43 H 4.949361 5.456338 7.194787 5.796496 3.499361 44 H 6.491720 4.459671 5.035290 7.286218 6.982980 45 H 6.358112 6.878756 8.610593 6.908377 4.862726 46 H 4.558421 5.182150 6.200696 4.615531 3.706005 47 H 8.301081 8.724035 10.427188 8.651740 6.875909 48 H 7.039286 7.482037 8.566474 6.976516 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640060 6.820611 0.000000 19 C 1.385139 2.783265 7.999362 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755274 4.310210 6.809786 4.518622 4.996279 22 C 6.656197 7.297197 1.373577 8.007747 8.561409 23 C 2.369124 2.386963 8.649729 1.387336 1.386417 24 C 7.912760 7.799714 1.470285 9.264703 9.168528 25 C 4.894752 4.354065 7.237873 5.569219 5.086675 26 C 9.127493 9.159555 2.511587 10.493210 10.524665 27 C 8.107865 7.575972 2.480669 9.411111 8.948719 28 C 10.321223 10.152114 3.780704 11.679799 11.530569 29 C 9.427930 8.743521 3.760705 10.714194 10.106064 30 C 10.462566 9.972277 4.273898 11.786868 11.347209 31 C 11.807387 11.189350 5.703207 13.117352 12.554714 32 H 2.738681 3.843876 4.309070 3.965701 4.809868 33 H 4.138442 4.493406 3.607675 5.471461 5.750347 34 H 2.893013 4.128593 4.767443 4.172084 5.124040 35 H 4.569112 3.844832 4.088379 5.589664 4.998889 36 H 3.378488 2.996090 5.344811 4.159285 3.841974 37 H 4.550108 4.626075 4.298211 5.510562 5.572308 38 H 4.027174 2.917036 4.923157 5.084978 4.237066 39 H 3.350937 1.084173 6.612272 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681434 4.797768 7.083182 4.371888 5.362590 43 H 7.574304 8.336876 2.219292 8.914752 9.587476 44 H 5.783226 4.907153 7.943587 6.353982 5.546859 45 H 9.253766 9.553598 2.745245 10.621344 10.892347 46 H 7.341409 6.612900 2.665625 8.600299 7.974764 47 H 11.254628 11.183738 4.657330 12.621738 12.560745 48 H 9.765436 8.823593 4.628495 10.997379 10.153479 21 22 23 24 25 21 C 0.000000 22 C 6.870207 0.000000 23 C 5.065757 8.848588 0.000000 24 C 7.792489 2.540160 9.803153 0.000000 25 C 2.088318 7.661295 5.630082 7.918573 0.000000 26 C 8.851411 3.032193 11.106278 1.402987 9.050928 27 C 7.930142 3.775240 9.758726 1.402678 7.698295 28 C 9.879694 4.415259 12.209361 2.425239 9.864300 29 C 9.060597 4.958139 10.992460 2.425382 8.634748 30 C 9.979954 5.222075 12.164127 2.803843 9.679866 31 C 11.201571 6.627850 13.434243 4.233172 10.750063 32 H 4.947329 4.214905 4.833764 5.688160 6.037777 33 H 3.205690 3.820987 6.133925 4.624010 3.869278 34 H 2.649134 4.593449 5.115243 6.025295 4.136432 35 H 6.397493 4.862033 5.743162 4.889221 6.516798 36 H 6.149948 5.780857 4.329895 6.392611 6.577039 37 H 7.006397 4.633983 5.940658 5.357934 7.590260 38 H 3.680798 5.665390 5.137794 5.606110 3.147279 39 H 4.697089 7.280220 3.374802 7.422252 4.300530 40 H 5.026380 8.506841 2.162106 9.978852 6.313528 41 H 5.784508 9.435140 2.144341 9.843348 5.558580 42 H 1.081201 6.936468 5.155672 8.182364 3.147903 43 H 7.607432 1.080565 9.819373 2.949653 8.467676 44 H 3.133650 8.481640 6.222721 8.482723 1.081334 45 H 9.022657 2.737011 11.352030 2.164310 9.449686 46 H 7.310036 4.035905 8.850446 2.145746 6.970498 47 H 10.742435 5.077365 13.201401 3.408886 10.787385 48 H 9.372571 5.899547 11.143886 3.409092 8.716787 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385067 2.788756 0.000000 29 C 2.788391 1.385980 2.425825 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137405 8.076996 7.516406 8.392069 33 H 5.716637 4.913702 6.811600 6.150957 7.004349 34 H 7.061232 6.471631 8.276119 7.777711 8.598613 35 H 6.222057 4.681310 7.161934 5.866646 7.015286 36 H 7.683686 6.360615 8.741672 7.599543 8.710855 37 H 6.510949 5.556072 7.609402 6.806581 7.744222 38 H 6.936645 5.244674 7.785599 6.318000 7.521605 39 H 8.811550 7.019149 9.696231 8.094243 9.382621 40 H 11.148407 10.234073 12.384028 11.564584 12.581127 41 H 11.224394 9.493883 12.157796 10.573599 11.867258 42 H 9.172689 8.482761 10.282058 9.669718 10.514007 43 H 2.926502 4.321259 4.262384 5.322709 5.304158 44 H 9.613619 8.111418 10.314308 8.924646 10.002830 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320194 3.263548 0.000000 34 H 9.958617 2.611846 1.780344 0.000000 35 H 8.257353 3.059553 4.242091 4.737532 0.000000 36 H 9.989852 2.501008 4.711169 4.534433 1.776647 37 H 9.054031 2.479003 4.849978 4.878906 1.774639 38 H 8.686716 4.034336 2.585388 3.458180 3.474123 39 H 10.530983 4.299398 4.528266 4.585514 3.528653 40 H 13.938378 4.494636 6.149184 4.652192 6.463415 41 H 13.012007 5.787594 6.604599 6.125178 5.557249 42 H 11.782259 4.908980 3.592260 2.550534 6.832411 43 H 6.639453 5.148675 4.663679 5.376077 5.918434 44 H 10.974839 6.969641 4.762681 5.188528 7.113228 45 H 4.582564 6.843819 5.922735 7.083106 6.687657 46 H 4.600573 5.566144 4.424548 5.963756 3.823669 47 H 2.673619 8.956553 7.701490 9.117152 8.181568 48 H 2.675608 8.044561 6.641026 8.301224 6.083910 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979248 4.812334 0.000000 39 H 3.136413 4.685589 2.431616 0.000000 40 H 4.968723 6.161677 6.061822 4.950634 0.000000 41 H 4.505098 6.273829 4.788155 2.502343 4.298725 42 H 6.416368 7.182845 4.510507 5.360208 4.660033 43 H 6.816814 5.595023 6.660487 8.341603 9.345375 44 H 7.260881 8.336725 3.672704 4.689555 7.132961 45 H 7.995283 6.722480 7.465080 9.317526 11.187425 46 H 5.528197 4.943623 4.332836 5.999800 9.475948 47 H 9.728073 8.523236 8.816525 10.754360 13.287984 48 H 7.844778 7.220365 6.403129 8.068154 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240021 0.000000 43 H 10.480480 7.601278 0.000000 44 H 5.831077 4.164493 9.289952 0.000000 45 H 11.663235 9.220884 2.266869 10.095221 0.000000 46 H 8.473803 7.927382 4.788892 7.359103 4.295808 47 H 13.209490 11.097390 4.713985 11.244262 2.455380 48 H 10.516988 10.071974 6.344093 8.886326 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626763 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5699964395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3459 3163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3348 3013. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000182 -0.000000206 -0.000000763 2 9 0.000000084 -0.000001112 -0.000000326 3 9 -0.000000031 0.000000403 0.000000013 4 8 -0.000000148 0.000000643 0.000000181 5 7 -0.000000173 -0.000001044 0.000001506 6 7 -0.000000135 0.000000618 -0.000000470 7 7 0.000000327 0.000000648 0.000002196 8 7 0.000000704 0.000000105 0.000002732 9 7 -0.000000166 0.000001324 -0.000000039 10 6 0.000000105 -0.000000072 0.000000169 11 6 0.000000082 -0.000000085 -0.000000561 12 6 0.000000057 -0.000000666 0.000000674 13 6 -0.000000052 0.000000172 -0.000000300 14 6 0.000000177 0.000000331 -0.000001414 15 6 0.000000564 -0.000001586 -0.000000968 16 6 -0.000000010 -0.000000469 0.000000114 17 6 -0.000000156 0.000000716 0.000000203 18 6 -0.000000318 -0.000000136 -0.000000856 19 6 0.000000216 -0.000000375 0.000000077 20 6 -0.000000094 0.000000892 0.000000229 21 6 -0.000000109 -0.000001195 0.000001400 22 6 0.000000539 -0.000002086 -0.000000897 23 6 -0.000000066 0.000000431 -0.000000466 24 6 0.000000203 0.000000049 -0.000000377 25 6 -0.000001432 -0.000000206 0.000001461 26 6 0.000000146 -0.000000511 -0.000000621 27 6 -0.000000108 0.000000685 -0.000000407 28 6 -0.000000022 -0.000000181 -0.000000141 29 6 -0.000000240 0.000000931 -0.000000317 30 6 -0.000000116 0.000000692 -0.000000372 31 6 0.000000067 0.000000982 -0.000000210 32 1 0.000000173 -0.000000520 -0.000000906 33 1 0.000000068 -0.000000670 0.000000666 34 1 0.000000175 -0.000001185 0.000000326 35 1 -0.000000050 0.000000866 -0.000001061 36 1 0.000000047 0.000000630 -0.000001264 37 1 0.000000087 0.000000328 -0.000001767 38 1 -0.000000164 0.000000522 0.000000763 39 1 -0.000000173 0.000001211 0.000000316 40 1 0.000000051 -0.000000821 -0.000000285 41 1 -0.000000220 0.000001399 0.000000274 42 1 0.000000106 -0.000001383 0.000001403 43 1 0.000000357 -0.000001665 -0.000000862 44 1 -0.000000216 0.000000499 0.000002633 45 1 0.000000178 -0.000000978 -0.000000855 46 1 -0.000000080 0.000000870 -0.000000197 47 1 0.000000133 -0.000000336 -0.000000605 48 1 -0.000000185 0.000001541 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002732 RMS 0.000000771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000153 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= 4.32D-11 DEPred=-3.80D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.48450926D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414379D-03 Quartic linear search produced a step of -0.73927. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 0.00000 -0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 -0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 -0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 -0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 -0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 -0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 -0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 -0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 0.00000 1.90266 A20 1.87316 0.00000 -0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 0.00000 1.87762 A24 1.89318 -0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 -0.00000 -0.00000 -0.00000 1.94432 A26 1.90721 0.00000 -0.00000 0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 0.00000 2.14985 A28 2.10451 -0.00000 -0.00000 0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 0.00000 -0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 -0.00000 -0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 -0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 -0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 0.00000 0.00000 -0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 -0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 -0.00000 0.00000 2.07523 A47 2.20828 -0.00000 -0.00000 0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11116 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 -0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92849 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 -0.00000 0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 -0.00000 -0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 -0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 -0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 0.00000 -0.00000 2.00376 A67 2.12258 0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 -0.00000 0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07290 0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 -0.00000 -0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 -0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 -0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A82 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 -0.00000 -0.00000 -0.00000 3.14116 D1 0.00651 -0.00000 -0.00002 0.00000 -0.00001 0.00649 D2 3.12269 -0.00000 -0.00000 0.00000 -0.00000 3.12269 D3 -0.00447 0.00000 0.00002 -0.00000 0.00001 -0.00446 D4 3.13254 0.00000 0.00001 0.00000 0.00001 3.13255 D5 -2.79056 0.00000 -0.00000 0.00000 -0.00000 -2.79056 D6 -0.71127 -0.00000 -0.00000 0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 -0.00000 0.00000 -0.00000 1.41281 D8 3.11001 -0.00000 0.00000 0.00001 0.00001 3.11002 D9 0.00037 -0.00000 -0.00001 0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00001 -0.99089 D11 1.09354 0.00000 0.00000 0.00001 0.00001 1.09355 D12 -3.12849 -0.00000 0.00000 0.00001 0.00001 -3.12848 D13 2.11111 0.00000 0.00001 0.00001 0.00003 2.11113 D14 -2.08764 0.00000 0.00001 0.00001 0.00003 -2.08761 D15 -0.02648 0.00000 0.00001 0.00001 0.00003 -0.02646 D16 -0.00550 -0.00000 -0.00000 0.00000 0.00000 -0.00550 D17 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 -0.00001 -0.00001 -0.00001 -3.11082 D19 0.03748 0.00000 -0.00001 -0.00001 -0.00001 0.03746 D20 -0.00658 0.00000 0.00001 -0.00000 0.00001 -0.00657 D21 -3.12136 0.00000 -0.00000 -0.00000 -0.00000 -3.12136 D22 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D23 -3.13376 0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D24 0.00492 0.00000 0.00001 -0.00000 0.00001 0.00493 D25 3.14140 -0.00000 -0.00000 0.00000 0.00000 3.14140 D26 0.00789 0.00000 0.00001 -0.00000 0.00000 0.00789 D27 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D28 -0.00810 -0.00000 -0.00001 0.00000 -0.00001 -0.00811 D29 3.13871 0.00000 0.00000 -0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00001 0.00001 0.00002 -0.90782 D31 1.25809 0.00000 0.00001 0.00001 0.00002 1.25811 D32 -2.97604 -0.00000 0.00001 0.00001 0.00002 -2.97602 D33 -2.97808 0.00000 0.00001 0.00001 0.00001 -2.97806 D34 -0.81215 0.00000 0.00001 0.00001 0.00002 -0.81214 D35 1.23690 0.00000 0.00001 0.00001 0.00001 1.23692 D36 1.18837 -0.00000 0.00001 0.00001 0.00002 1.18838 D37 -2.92889 0.00000 0.00001 0.00001 0.00002 -2.92888 D38 -0.87984 -0.00000 0.00001 0.00001 0.00001 -0.87982 D39 1.16345 0.00000 -0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 -0.00000 -0.00000 -0.00000 -0.00000 -0.92103 D41 -3.02089 0.00000 -0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 -0.00000 -0.00000 -0.00000 -0.00000 -3.06913 D43 1.12959 -0.00000 -0.00000 -0.00000 -0.00000 1.12959 D44 -0.97027 -0.00000 -0.00000 -0.00000 -0.00000 -0.97028 D45 -0.96422 0.00000 -0.00000 -0.00000 -0.00000 -0.96422 D46 -3.04869 0.00000 -0.00000 -0.00000 -0.00000 -3.04869 D47 1.13463 0.00000 -0.00000 -0.00000 -0.00000 1.13463 D48 -3.08908 0.00000 0.00000 -0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 -0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 -0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 -0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 0.00000 0.00000 0.00000 0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00001 0.00001 1.12555 D55 -0.97632 -0.00000 0.00000 0.00001 0.00001 -0.97631 D56 -3.06660 -0.00000 0.00000 0.00001 0.00001 -3.06659 D57 -1.06946 0.00000 0.00000 0.00001 0.00001 -1.06945 D58 3.11187 0.00000 0.00000 0.00001 0.00001 3.11188 D59 1.02159 0.00000 0.00000 0.00001 0.00001 1.02160 D60 -3.11832 0.00000 0.00000 0.00001 0.00001 -3.11831 D61 1.06301 0.00000 0.00000 0.00001 0.00001 1.06302 D62 -1.02727 0.00000 0.00000 0.00001 0.00001 -1.02726 D63 1.93800 -0.00000 0.00000 0.00002 0.00002 1.93803 D64 -1.23223 0.00000 0.00002 0.00002 0.00004 -1.23220 D65 -2.16753 -0.00000 0.00000 0.00002 0.00003 -2.16750 D66 0.94542 0.00000 0.00002 0.00002 0.00004 0.94546 D67 -0.10039 -0.00000 0.00000 0.00002 0.00002 -0.10036 D68 3.01256 0.00000 0.00002 0.00002 0.00004 3.01260 D69 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 -0.00000 -0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 -0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00626 0.00000 -0.00000 0.00000 0.00000 0.00626 D75 0.00422 -0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 -0.00000 -0.00000 0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 0.00000 0.00000 0.00000 -3.13873 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00220 -0.00000 -0.00000 0.00000 -0.00000 0.00220 D80 -3.13924 0.00000 -0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D82 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00189 -0.00000 -0.00001 0.00000 -0.00001 0.00188 D86 -3.13464 -0.00000 -0.00000 -0.00000 -0.00001 -3.13464 D87 3.13829 -0.00000 -0.00001 0.00000 -0.00001 3.13829 D88 0.00177 0.00000 -0.00000 -0.00000 -0.00000 0.00176 D89 -3.04038 -0.00000 -0.00001 -0.00003 -0.00005 -3.04043 D90 0.10196 0.00000 -0.00001 -0.00003 -0.00005 0.10191 D91 0.10660 -0.00000 -0.00002 -0.00003 -0.00005 0.10655 D92 -3.03425 -0.00000 -0.00002 -0.00003 -0.00005 -3.03430 D93 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 D94 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 -0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 -0.00000 -0.00000 3.13815 D101 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 0.00000 -0.00000 -0.00000 -0.00001 0.01369 D103 0.00483 0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 -0.00000 -0.00000 -0.00000 -0.00001 -3.12864 D105 3.13690 -0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 -0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 0.00000 0.00000 -0.00397 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 -0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D111 3.13119 0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 -0.00000 -0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00180 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.842330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730799 2.573118 2 9 0 -3.567907 -1.090226 1.752937 3 9 0 -7.014361 -1.105409 -1.411725 4 8 0 -0.869922 0.259100 -1.274044 5 7 0 -2.106285 2.040713 0.703467 6 7 0 1.543495 -1.027873 0.242231 7 7 0 -1.797443 2.734061 -0.414109 8 7 0 -3.462387 3.760871 0.708593 9 7 0 8.630842 0.988252 -1.660672 10 6 0 -1.555182 -0.221027 -0.146516 11 6 0 -0.890264 -1.574992 0.260679 12 6 0 -1.417035 0.802575 1.005360 13 6 0 -3.035686 -0.462144 -0.472676 14 6 0 -0.804286 -2.529818 -0.933127 15 6 0 0.472511 -1.397078 0.874948 16 6 0 -3.968319 -0.881648 0.476799 17 6 0 -3.517385 -0.273636 -1.770354 18 6 0 2.644706 -0.978653 1.067314 19 6 0 -5.305814 -1.104421 0.193796 20 6 0 -4.851190 -0.484629 -2.105984 21 6 0 -3.101049 2.664956 1.355264 22 6 0 2.396617 -1.327598 2.372459 23 6 0 -5.725545 -0.896818 -1.112125 24 6 0 3.938119 -0.566813 0.502328 25 6 0 -2.640811 3.753589 -0.366401 26 6 0 5.121900 -0.608968 1.254164 27 6 0 3.997746 -0.117098 -0.824966 28 6 0 6.328504 -0.209906 0.703468 29 6 0 5.199910 0.283650 -1.386342 30 6 0 6.375422 0.240869 -0.624055 31 6 0 7.618751 0.652872 -1.196218 32 1 0 -1.537158 -2.017074 1.025076 33 1 0 -0.355821 1.022694 1.147653 34 1 0 -1.831601 0.413284 1.935255 35 1 0 -0.144040 -2.117035 -1.697073 36 1 0 -1.793267 -2.690972 -1.369779 37 1 0 -0.407342 -3.496471 -0.612096 38 1 0 -1.048425 1.217775 -1.335592 39 1 0 -2.809560 0.040305 -2.529205 40 1 0 -5.992639 -1.428018 0.966622 41 1 0 -5.212739 -0.335076 -3.117037 42 1 0 -3.517895 2.295179 2.281816 43 1 0 3.079457 -1.364620 3.209108 44 1 0 -2.653828 4.514879 -1.134223 45 1 0 5.107746 -0.963783 2.279580 46 1 0 3.082834 -0.086514 -1.406081 47 1 0 7.238755 -0.247384 1.292433 48 1 0 5.236070 0.631691 -2.413289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435133 0.000000 3 F 8.743738 4.679034 0.000000 4 O 4.622030 4.273455 6.295631 0.000000 5 N 5.083366 3.611165 6.201720 2.934840 0.000000 6 N 2.562673 5.330343 8.716564 3.127295 4.790601 7 N 5.942592 4.738756 6.553854 2.779428 1.350959 8 N 7.164045 4.963359 6.386936 4.786870 2.190430 9 N 9.355745 12.836755 15.786632 9.536544 11.044578 10 C 3.867726 2.900774 5.673229 1.404074 2.478236 11 C 2.835579 3.103483 6.365691 2.391586 3.840325 12 C 3.680127 2.961050 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138291 2.419280 2.917430 14 C 3.915037 4.113997 6.389291 2.810444 5.026271 15 C 1.751723 4.146083 7.833722 3.027081 4.300930 16 C 5.226463 1.353648 3.590956 3.737221 3.472570 17 C 6.256466 3.617036 3.612382 2.745758 3.669769 18 C 2.539318 6.251327 9.972927 4.400750 5.640999 19 C 6.530430 2.334832 2.344533 4.867327 4.515376 20 C 7.399079 4.111549 2.355137 4.134701 4.669568 21 C 5.965368 3.804930 6.098024 4.204680 1.343158 22 C 1.713465 6.001309 10.145735 5.146346 5.865763 23 C 7.491582 3.591850 1.339521 4.993940 5.002450 24 C 3.981114 7.627478 11.131509 5.191810 6.585929 25 C 7.083231 5.367834 6.620461 4.021357 2.089085 26 C 4.708441 8.717405 12.435524 6.561046 7.718208 27 C 4.974110 8.051812 11.071926 4.902794 6.652176 28 C 6.082935 9.990761 13.539130 7.479831 8.729889 29 C 6.292521 9.413673 12.293028 6.070921 7.799683 30 C 6.769716 10.309787 13.480326 7.274465 8.771608 31 C 8.195135 11.699454 14.739945 8.498158 10.005560 32 H 2.771161 2.347929 6.063736 3.303351 4.110107 33 H 3.289675 3.892081 7.444151 2.590751 2.073111 34 H 3.410952 2.304027 6.353716 3.353833 2.059436 35 H 4.378500 4.967874 6.950261 2.520292 5.186508 36 H 4.785713 3.932314 5.456702 3.092678 5.175440 37 H 3.819345 4.623048 7.071725 3.841414 5.939488 38 H 5.213707 4.605830 6.402763 0.977092 2.440093 39 H 6.464831 4.493321 4.499086 2.320667 3.866057 40 H 6.931575 2.571326 2.608549 5.840306 5.215851 41 H 8.354729 5.195418 2.597565 4.754968 5.467237 42 H 5.869583 3.426833 6.118131 4.878681 2.132741 43 H 2.448618 6.810520 11.104254 6.191342 6.690773 44 H 8.018356 6.370905 7.118911 4.616657 3.130240 45 H 4.440945 8.692543 12.672461 7.060893 7.972037 46 H 4.900067 7.430962 10.148475 3.970034 5.991848 47 H 6.784565 10.849258 14.532722 8.520210 9.639090 48 H 7.115455 9.891029 12.413449 6.222528 8.099981 6 7 8 9 10 6 N 0.000000 7 N 5.073934 0.000000 8 N 6.943229 2.255401 0.000000 9 N 7.610275 10.646638 12.631192 0.000000 10 C 3.225512 2.977053 4.497127 10.368708 0.000000 11 C 2.494566 4.454914 5.940360 10.045559 1.562417 12 C 3.563376 2.426982 3.608746 10.397213 1.547147 13 C 4.669052 3.428178 4.405829 11.816212 1.535061 14 C 3.024794 5.381837 7.023782 10.095928 2.552081 15 C 1.297555 4.886786 6.489648 8.870035 2.556956 16 C 5.518741 4.310426 4.675754 12.915269 2.578405 17 C 5.498352 3.720732 4.735552 12.214082 2.547520 18 C 1.376898 5.975914 7.738756 6.866182 4.436940 19 C 6.849908 5.235662 5.228222 14.214384 3.868260 20 C 6.833829 4.748450 5.279667 13.569557 3.843523 21 C 6.037186 2.198828 1.322792 12.228837 3.601936 22 C 2.314201 6.469326 7.936554 7.777845 4.815231 23 C 7.395296 5.394487 5.489168 14.490005 4.333708 24 C 2.452437 6.680741 8.575481 5.396151 5.542285 25 C 6.382885 1.324002 1.353016 11.677858 4.126077 26 C 3.742255 7.863606 9.647960 4.833224 6.833435 27 C 2.826971 6.471641 8.546580 4.835885 5.595186 28 C 4.876282 8.714755 10.565446 3.510769 7.929383 29 C 4.212091 7.477480 9.566358 3.513262 6.886446 30 C 5.070273 8.547269 10.533226 2.592311 7.958384 31 C 6.465506 9.675111 11.665316 1.162981 9.275054 32 H 3.328932 4.971146 6.098469 10.937708 2.144467 33 H 2.938030 2.728764 4.164269 9.415306 2.158745 34 H 4.041601 3.302527 3.920523 11.078086 2.193747 35 H 2.791943 5.283264 7.165782 9.308205 2.826729 36 H 4.061829 5.508567 6.980822 11.058181 2.766530 37 H 3.260309 6.386792 7.984142 10.144014 3.501833 38 H 3.774985 1.925950 4.058724 9.687444 1.934129 39 H 5.269815 3.571321 4.975152 11.512417 2.705359 40 H 7.581436 6.068690 5.778696 15.052815 4.731483 41 H 7.577028 5.328196 5.871623 13.982737 4.713250 42 H 6.389074 3.228093 2.150899 12.839123 4.010029 43 H 3.357817 7.328782 8.678649 7.750396 5.835057 44 H 7.087612 2.103157 2.149015 11.834610 4.960987 45 H 4.105945 8.283215 9.911485 5.634557 7.129673 46 H 2.443902 5.723353 7.881253 5.656883 4.807889 47 H 5.843636 9.667171 11.442090 3.490778 8.910926 48 H 4.841596 7.608350 9.757104 3.495431 7.210166 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076758 0.000000 15 C 1.505368 2.902734 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395454 3.836074 4.488337 17 C 3.566566 3.643390 1.396974 3.626598 4.917216 18 C 3.674546 4.435578 5.908063 4.278249 2.220476 19 C 4.441058 4.406571 2.451568 4.854428 5.825689 20 C 4.741195 4.809447 2.442182 4.683570 6.169304 21 C 4.905390 2.535113 3.622761 6.123523 5.431496 22 C 3.914640 4.577176 6.193039 4.755840 2.439171 23 C 5.071929 5.092636 2.798781 5.188210 6.527987 24 C 4.938430 5.550310 7.042410 5.329570 3.583102 25 C 5.643706 3.476757 4.235520 6.570784 6.145168 26 C 6.169792 6.694179 8.339650 6.602544 4.730935 27 C 5.215047 5.789279 7.050697 5.375168 4.117686 28 C 7.360036 7.817265 9.441134 7.677052 5.977578 29 C 6.577039 7.055033 8.319618 6.646155 5.503325 30 C 7.541239 7.980783 9.438543 7.701976 6.306682 31 C 8.915675 9.301333 10.737030 9.008123 7.717562 32 H 1.094629 2.822276 2.628052 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141389 2.572119 34 H 2.764699 1.090007 2.830959 4.236135 3.116183 35 H 2.164129 4.177054 3.549567 1.090838 2.741124 36 H 2.172377 4.241192 2.704824 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718987 38 H 3.220659 2.405893 2.741525 3.777041 3.746623 39 H 3.751845 3.874705 2.129061 3.629618 4.942299 40 H 5.153076 5.090501 3.427545 5.634006 6.465874 41 H 5.624069 5.718022 3.427586 5.387097 7.027507 42 H 5.095848 2.875903 3.927160 6.401573 5.615638 43 H 4.949360 5.456343 7.194788 5.796486 3.499361 44 H 6.491721 4.459672 5.035297 7.286220 6.982979 45 H 6.358117 6.878694 8.610577 6.908406 4.862729 46 H 4.558417 5.182119 6.200697 4.615531 3.706003 47 H 8.301085 8.723963 10.427171 8.651770 6.875911 48 H 7.039284 7.481990 8.566470 6.976526 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640047 6.820613 0.000000 19 C 1.385139 2.783265 7.999351 0.000000 20 C 2.758233 1.391475 8.154896 2.424832 0.000000 21 C 3.755298 4.310237 6.809735 4.518650 4.996310 22 C 6.656187 7.297202 1.373577 8.007735 8.561411 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912745 7.799716 1.470285 9.264691 9.168533 25 C 4.894761 4.354079 7.237840 5.569230 5.086690 26 C 9.127472 9.159553 2.511588 10.493192 10.524666 27 C 8.107856 7.575979 2.480669 9.411106 8.948729 28 C 10.321201 10.152113 3.780705 11.679781 11.530571 29 C 9.427918 8.743527 3.760706 10.714187 10.106075 30 C 10.462548 9.972279 4.273898 11.786855 11.347215 31 C 11.807368 11.189351 5.703208 13.117340 12.554721 32 H 2.738676 3.843866 4.309070 3.965694 4.809858 33 H 4.138442 4.493408 3.607632 5.471461 5.750349 34 H 2.893010 4.128591 4.767403 4.172081 5.124039 35 H 4.569137 3.844860 4.088380 5.589694 4.998922 36 H 3.378514 2.996090 5.344816 4.159315 3.841984 37 H 4.550115 4.626077 4.298234 5.510571 5.572314 38 H 4.027172 2.917034 4.923156 5.084976 4.237063 39 H 3.350937 1.084173 6.612280 3.867352 2.150099 40 H 2.153211 3.866589 8.649612 1.083376 3.410834 41 H 3.842262 2.166000 8.925381 3.400319 1.084118 42 H 3.681467 4.797801 7.083124 4.371929 5.362630 43 H 7.574294 8.336882 2.219293 8.914739 9.587479 44 H 5.783233 4.907165 7.943558 6.353990 5.546873 45 H 9.253741 9.553594 2.745246 10.621323 10.892344 46 H 7.341406 6.612912 2.665624 8.600300 7.974780 47 H 11.254602 11.183734 4.657330 12.621717 12.560745 48 H 9.765428 8.823603 4.628496 10.997377 10.153494 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065790 8.848583 0.000000 24 C 7.792413 2.540160 9.803150 0.000000 25 C 2.088318 7.661298 5.630095 7.918514 0.000000 26 C 8.851310 3.032191 11.106271 1.402987 9.050846 27 C 7.930076 3.775242 9.758730 1.402679 7.698242 28 C 9.879582 4.415258 12.209354 2.425239 9.864204 29 C 9.060515 4.958141 10.992464 2.425382 8.634677 30 C 9.979849 5.222075 12.164125 2.803843 9.679775 31 C 11.201458 6.627850 13.434242 4.233172 10.749960 32 H 4.947341 4.214903 4.833755 5.688161 6.037782 33 H 3.205683 3.820987 6.133926 4.623948 3.869279 34 H 2.649134 4.593435 5.115241 6.025242 4.136433 35 H 6.397507 4.862020 5.743195 4.889230 6.516807 36 H 6.149969 5.780854 4.329918 6.392622 6.577041 37 H 7.006407 4.633980 5.940666 5.357972 7.590264 38 H 3.680802 5.665411 5.137790 5.606097 3.147281 39 H 4.697112 7.280230 3.374801 7.422261 4.300544 40 H 5.026408 8.506826 2.162105 9.978837 6.313538 41 H 5.784541 9.435146 2.144341 9.843358 5.558597 42 H 1.081200 6.936439 5.155715 8.182281 3.147902 43 H 7.607422 1.080565 9.819366 2.949653 8.467691 44 H 3.133651 8.481647 6.222732 8.482667 1.081334 45 H 9.022550 2.737007 11.352019 2.164310 9.449600 46 H 7.309995 4.035908 8.850455 2.145745 6.970469 47 H 10.742310 5.077364 13.201392 3.408886 10.787277 48 H 9.372497 5.899550 11.143894 3.409092 8.716722 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810162 6.137404 8.077000 7.516406 8.392071 33 H 5.716564 4.913644 6.811521 6.150892 7.004273 34 H 7.061166 6.471585 8.276049 7.777658 8.598548 35 H 6.222073 4.681315 7.161953 5.866655 7.015302 36 H 7.683707 6.360620 8.741694 7.599551 8.710871 37 H 6.511000 5.556102 7.609457 6.806618 7.744271 38 H 6.936623 5.244661 7.785572 6.317979 7.521578 39 H 8.811555 7.019161 9.696237 8.094255 9.382629 40 H 11.148386 10.234065 12.384007 11.564575 12.581112 41 H 11.224401 9.493900 12.157805 10.573618 11.867272 42 H 9.172579 8.482691 10.281937 9.669631 10.513896 43 H 2.926498 4.321263 4.262382 5.322713 5.304160 44 H 9.613540 8.111367 10.314213 8.924576 10.002739 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320114 3.263552 0.000000 34 H 9.958548 2.611851 1.780343 0.000000 35 H 8.257370 3.059553 4.242076 4.737529 0.000000 36 H 9.989870 2.501013 4.711160 4.534438 1.776647 37 H 9.054082 2.478998 4.849971 4.878903 1.774640 38 H 8.686685 4.034336 2.585394 3.458180 3.474124 39 H 10.530991 4.299388 4.528268 4.585512 3.528676 40 H 13.938362 4.494632 6.149185 4.652191 6.463445 41 H 13.012023 5.787583 6.604602 6.125177 5.557282 42 H 11.782139 4.908997 3.592250 2.550534 6.832429 43 H 6.639454 5.148672 4.663690 5.376071 5.918418 44 H 10.974735 6.969644 4.762683 5.188529 7.113235 45 H 4.582564 6.843826 5.922661 7.083037 6.687676 46 H 4.600573 5.566141 4.424506 5.963724 3.823665 47 H 2.673619 8.956558 7.701406 9.117076 8.181590 48 H 2.675608 8.044559 6.640967 8.301175 6.083917 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979229 4.812332 0.000000 39 H 3.136399 4.685589 2.431613 0.000000 40 H 4.968757 6.161687 6.061820 4.950633 0.000000 41 H 4.505102 6.273833 4.788152 2.502344 4.298725 42 H 6.416401 7.182860 4.510513 5.360235 4.660075 43 H 6.816807 5.595011 6.660516 8.341617 9.345357 44 H 7.260878 8.336728 3.672705 4.689567 7.132968 45 H 7.995310 6.722536 7.465059 9.317529 11.187400 46 H 5.528190 4.943637 4.332833 5.999817 9.475947 47 H 9.728100 8.523297 8.816494 10.754363 13.287959 48 H 7.844781 7.220396 6.403109 8.068169 11.905886 41 42 43 44 45 41 H 0.000000 42 H 6.240061 0.000000 43 H 10.480486 7.601254 0.000000 44 H 5.831093 4.164493 9.289972 0.000000 45 H 11.663240 9.220766 2.266858 10.095138 0.000000 46 H 8.473824 7.927338 4.788897 7.359077 4.295808 47 H 13.209498 11.097254 4.713982 11.244154 2.455380 48 H 10.517011 10.071897 6.344098 8.886262 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740819 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5707733094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000001 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2549 2085. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000314 -0.000001233 -0.000000751 2 9 0.000000196 -0.000001134 -0.000000105 3 9 -0.000000072 0.000000423 -0.000000094 4 8 -0.000000073 0.000000592 0.000000367 5 7 -0.000000060 -0.000000214 0.000001250 6 7 -0.000000062 -0.000000281 -0.000000559 7 7 -0.000000058 0.000000266 0.000001866 8 7 -0.000000071 -0.000000593 0.000002572 9 7 -0.000000263 0.000001220 0.000000014 10 6 -0.000000072 -0.000000015 -0.000000001 11 6 0.000000138 -0.000000292 -0.000000791 12 6 0.000000008 -0.000000757 0.000000561 13 6 0.000000003 0.000000039 0.000000185 14 6 -0.000000045 0.000000542 -0.000001207 15 6 0.000000112 -0.000000272 -0.000000945 16 6 0.000000189 -0.000000371 -0.000000489 17 6 -0.000000143 0.000000801 0.000000143 18 6 0.000000303 -0.000000319 -0.000000507 19 6 -0.000000165 -0.000000371 -0.000000362 20 6 -0.000000053 0.000000903 0.000000088 21 6 -0.000000207 -0.000000891 0.000001574 22 6 0.000000106 -0.000001248 -0.000000932 23 6 0.000000011 0.000000258 0.000000292 24 6 0.000000035 -0.000000115 -0.000000536 25 6 -0.000000164 -0.000000214 0.000001944 26 6 0.000000054 -0.000000444 -0.000000703 27 6 -0.000000036 0.000000633 -0.000000209 28 6 0.000000030 -0.000000070 -0.000000624 29 6 -0.000000125 0.000000973 -0.000000179 30 6 -0.000000121 0.000000553 -0.000000149 31 6 0.000000084 0.000001100 -0.000000252 32 1 0.000000200 -0.000000651 -0.000000877 33 1 0.000000052 -0.000000644 0.000000576 34 1 0.000000132 -0.000001088 0.000000435 35 1 -0.000000034 0.000000879 -0.000001089 36 1 0.000000024 0.000000598 -0.000001275 37 1 0.000000164 0.000000266 -0.000001819 38 1 -0.000000154 0.000000719 0.000000708 39 1 -0.000000208 0.000001221 0.000000247 40 1 0.000000193 -0.000000792 -0.000000271 41 1 -0.000000198 0.000001414 0.000000237 42 1 0.000000078 -0.000001383 0.000001508 43 1 0.000000283 -0.000001586 -0.000000902 44 1 -0.000000337 0.000000527 0.000002659 45 1 0.000000214 -0.000001009 -0.000000796 46 1 -0.000000116 0.000000902 -0.000000237 47 1 0.000000099 -0.000000371 -0.000000582 48 1 -0.000000188 0.000001533 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002659 RMS 0.000000728 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 0.000000048 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -5.28D-11 DEPred=-5.84D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.08031206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Quartic linear search produced a step of -0.14604. Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 -0.00000 0.00000 2.06139 R27 2.06553 0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 -0.00000 -0.00000 2.59569 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 -0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 0.00000 -0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 -0.00000 0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 0.00000 0.00000 1.79065 A9 1.87331 0.00000 -0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 -0.00000 -0.00000 -0.00000 1.90505 A11 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 -0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 -0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 -0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 -0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 -0.00000 0.00000 -0.00000 1.89324 A23 1.87762 -0.00000 -0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 0.00000 -0.00000 0.00000 0.00000 1.89318 A25 1.94432 0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 -0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 -0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93116 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 -0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 -0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 0.00000 -0.00000 -0.00000 -0.00000 2.19181 A39 2.08297 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0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 -0.00000 -0.00000 -0.00000 2.25269 A60 2.06954 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 -0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 -0.00000 -0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 -0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 -0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 0.00000 2.10985 A70 2.10041 0.00000 -0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07290 A72 2.10929 0.00000 -0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 -0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.621753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730756 2.573131 2 9 0 -3.567915 -1.090234 1.752932 3 9 0 -7.014350 -1.105424 -1.411751 4 8 0 -0.869920 0.259116 -1.274030 5 7 0 -2.106304 2.040716 0.703480 6 7 0 1.543500 -1.027865 0.242234 7 7 0 -1.797456 2.734073 -0.414089 8 7 0 -3.462426 3.760858 0.708598 9 7 0 8.630856 0.988203 -1.660695 10 6 0 -1.555183 -0.221018 -0.146507 11 6 0 -0.890259 -1.574981 0.260687 12 6 0 -1.417048 0.802581 1.005373 13 6 0 -3.035684 -0.462142 -0.472677 14 6 0 -0.804278 -2.529806 -0.933120 15 6 0 0.472515 -1.397060 0.874954 16 6 0 -3.968320 -0.881654 0.476791 17 6 0 -3.517377 -0.273631 -1.770356 18 6 0 2.644710 -0.978638 1.067317 19 6 0 -5.305812 -1.104433 0.193780 20 6 0 -4.851179 -0.484630 -2.105994 21 6 0 -3.101083 2.664944 1.355268 22 6 0 2.396620 -1.327567 2.372466 23 6 0 -5.725537 -0.896828 -1.112142 24 6 0 3.938125 -0.566811 0.502325 25 6 0 -2.640838 3.753589 -0.366388 26 6 0 5.121909 -0.608979 1.254156 27 6 0 3.997752 -0.117097 -0.824968 28 6 0 6.328515 -0.209930 0.703456 29 6 0 5.199917 0.283639 -1.386350 30 6 0 6.375432 0.240845 -0.624067 31 6 0 7.618764 0.652834 -1.196236 32 1 0 -1.537151 -2.017066 1.025084 33 1 0 -0.355836 1.022706 1.147671 34 1 0 -1.831615 0.413285 1.935265 35 1 0 -0.144037 -2.117018 -1.697068 36 1 0 -1.793259 -2.690968 -1.369769 37 1 0 -0.407325 -3.496455 -0.612091 38 1 0 -1.048427 1.217790 -1.335576 39 1 0 -2.809550 0.040317 -2.529203 40 1 0 -5.992639 -1.428037 0.966601 41 1 0 -5.212723 -0.335075 -3.117049 42 1 0 -3.517936 2.295158 2.281813 43 1 0 3.079460 -1.364582 3.209115 44 1 0 -2.653855 4.514883 -1.134206 45 1 0 5.107755 -0.963796 2.279572 46 1 0 3.082838 -0.086503 -1.406080 47 1 0 7.238768 -0.247418 1.292416 48 1 0 5.236077 0.631679 -2.413297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435137 0.000000 3 F 8.743742 4.679034 0.000000 4 O 4.622017 4.273455 6.295631 0.000000 5 N 5.083347 3.611164 6.201719 2.934840 0.000000 6 N 2.562674 5.330353 8.716563 3.127295 4.790616 7 N 5.942570 4.738758 6.553858 2.779431 1.350959 8 N 7.164028 4.963351 6.386921 4.786867 2.190430 9 N 9.355745 12.836774 15.786631 9.536551 11.044623 10 C 3.867716 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103485 6.365691 2.391585 3.840325 12 C 3.680109 2.961051 6.388487 2.406321 1.448859 13 C 5.016753 2.372994 4.138292 2.419280 2.917429 14 C 3.915046 4.113992 6.389284 2.810448 5.026271 15 C 1.751724 4.146090 7.833723 3.027075 4.300931 16 C 5.226465 1.353649 3.590956 3.737221 3.472569 17 C 6.256462 3.617036 3.612382 2.745758 3.669767 18 C 2.539318 6.251339 9.972928 4.400746 5.641012 19 C 6.530434 2.334832 2.344533 4.867327 4.515375 20 C 7.399079 4.111548 2.355137 4.134700 4.669567 21 C 5.965352 3.804921 6.098010 4.204677 1.343158 22 C 1.713465 6.001319 10.145739 5.146337 5.865763 23 C 7.491584 3.591850 1.339521 4.993940 5.002449 24 C 3.981114 7.627491 11.131510 5.191810 6.585953 25 C 7.083212 5.367831 6.620453 4.021356 2.089085 26 C 4.708441 8.717421 12.435526 6.561046 7.718238 27 C 4.974110 8.051824 11.071924 4.902797 6.652203 28 C 6.082935 9.990779 13.539131 7.479834 8.729924 29 C 6.292521 9.413687 12.293025 6.070926 7.799716 30 C 6.769717 10.309803 13.480325 7.274470 8.771645 31 C 8.195135 11.699472 14.739944 8.498165 10.005602 32 H 2.771162 2.347931 6.063742 3.303351 4.110104 33 H 3.289653 3.892083 7.444152 2.590750 2.073111 34 H 3.410938 2.304030 6.353718 3.353833 2.059436 35 H 4.378509 4.967869 6.950246 2.520293 5.186508 36 H 4.785720 3.932304 5.456694 3.092688 5.175441 37 H 3.819359 4.623047 7.071723 3.841416 5.939488 38 H 5.213691 4.605831 6.402763 0.977092 2.440094 39 H 6.464826 4.493321 4.499085 2.320667 3.866056 40 H 6.931581 2.571326 2.608550 5.840306 5.215850 41 H 8.354728 5.195418 2.597564 4.754968 5.467235 42 H 5.869570 3.426819 6.118112 4.878676 2.132741 43 H 2.448618 6.810531 11.104259 6.191331 6.690770 44 H 8.018335 6.370903 7.118905 4.616658 3.130240 45 H 4.440945 8.692560 12.672465 7.060892 7.972064 46 H 4.900067 7.430972 10.148470 3.970036 5.991869 47 H 6.784565 10.849277 14.532725 8.520214 9.639127 48 H 7.115455 9.891042 12.413444 6.222534 8.100015 6 7 8 9 10 6 N 0.000000 7 N 5.073946 0.000000 8 N 6.943246 2.255401 0.000000 9 N 7.610275 10.646680 12.631256 0.000000 10 C 3.225517 2.977056 4.497123 10.368721 0.000000 11 C 2.494566 4.454916 5.940357 10.045559 1.562417 12 C 3.563391 2.426982 3.608746 10.397247 1.547147 13 C 4.669054 3.428182 4.405820 11.816219 1.535060 14 C 3.024788 5.381842 7.023777 10.095915 2.552082 15 C 1.297555 4.886784 6.489649 8.870035 2.556955 16 C 5.518746 4.310429 4.675744 12.915280 2.578405 17 C 5.498351 3.720735 4.735540 12.214082 2.547520 18 C 1.376899 5.975921 7.738774 6.866182 4.436943 19 C 6.849912 5.235666 5.228209 14.214391 3.868260 20 C 6.833827 4.748454 5.279653 13.569554 3.843523 21 C 6.037204 2.198828 1.322792 12.228896 3.601931 22 C 2.314201 6.469319 7.936558 7.777845 4.815229 23 C 7.395296 5.394491 5.489153 14.490006 4.333708 24 C 2.452437 6.680759 8.575513 5.396151 5.542291 25 C 6.382900 1.324002 1.353016 11.677914 4.126075 26 C 3.742254 7.863629 9.648001 4.833224 6.833443 27 C 2.826972 6.471663 8.546613 4.835885 5.595194 28 C 4.876281 8.714785 10.565496 3.510770 7.929392 29 C 4.212092 7.477510 9.566402 3.513263 6.886456 30 C 5.070274 8.547303 10.533278 2.592311 7.958394 31 C 6.465507 9.675149 11.665374 1.162981 9.275066 32 H 3.328931 4.971147 6.098463 10.937706 2.144467 33 H 2.938050 2.728761 4.164272 9.415346 2.158745 34 H 4.041617 3.302527 3.920523 11.078121 2.193748 35 H 2.791939 5.283267 7.165777 9.308194 2.826727 36 H 4.061825 5.508577 6.980816 11.058169 2.766533 37 H 3.260295 6.386796 7.984138 10.143986 3.501833 38 H 3.774989 1.925954 4.058723 9.687462 1.934130 39 H 5.269812 3.571325 4.975141 11.512414 2.705359 40 H 7.581441 6.068692 5.778683 15.052824 4.731482 41 H 7.577023 5.328200 5.871609 13.982729 4.713250 42 H 6.389093 3.228093 2.150898 12.839184 4.010023 43 H 3.357817 7.328772 8.678651 7.750396 5.835054 44 H 7.087625 2.103157 2.149015 11.834668 4.960986 45 H 4.105943 8.283236 9.911525 5.634558 7.129680 46 H 2.443904 5.723371 7.881277 5.656883 4.807896 47 H 5.843635 9.667203 11.442145 3.490778 8.910936 48 H 4.841597 7.608383 9.757148 3.495431 7.210176 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162573 3.102425 1.395453 3.836069 4.488340 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435590 5.908065 4.278246 2.220476 19 C 4.441059 4.406572 2.451568 4.854422 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169303 21 C 4.905386 2.535113 3.622751 6.123517 5.431498 22 C 3.914639 4.577176 6.193039 4.755841 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550330 7.042414 5.329562 3.583102 25 C 5.643705 3.476757 4.235515 6.570783 6.145167 26 C 6.169790 6.694203 8.339655 6.602533 4.730934 27 C 5.215047 5.789301 7.050701 5.375160 4.117686 28 C 7.360035 7.817293 9.441140 7.677040 5.977577 29 C 6.577039 7.055059 8.319623 6.646145 5.503325 30 C 7.541239 7.980812 9.438550 7.701964 6.306682 31 C 8.915674 9.301365 10.737037 9.008110 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141393 2.572121 34 H 2.764700 1.090007 2.830960 4.236135 3.116187 35 H 2.164129 4.177056 3.549559 1.090838 2.741127 36 H 2.172377 4.241193 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016810 1.093180 2.718986 38 H 3.220659 2.405893 2.741525 3.777044 3.746619 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153076 5.090501 3.427544 5.633998 6.465878 41 H 5.624069 5.718022 3.427586 5.387094 7.027505 42 H 5.095843 2.875903 3.927147 6.401564 5.615641 43 H 4.949360 5.456341 7.194788 5.796488 3.499361 44 H 6.491720 4.459672 5.035294 7.286221 6.982978 45 H 6.358115 6.878715 8.610583 6.908394 4.862728 46 H 4.558418 5.182137 6.200698 4.615527 3.706004 47 H 8.301083 8.723992 10.427178 8.651757 6.875910 48 H 7.039285 7.482017 8.566474 6.976517 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640053 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755286 4.310226 6.809754 4.518637 4.996297 22 C 6.656192 7.297200 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649727 1.387336 1.386417 24 C 7.912753 7.799714 1.470285 9.264697 9.168530 25 C 4.894756 4.354072 7.237852 5.569224 5.086682 26 C 9.127482 9.159552 2.511588 10.493200 10.524664 27 C 8.107862 7.575976 2.480669 9.411110 8.948725 28 C 10.321212 10.152113 3.780704 11.679789 11.530569 29 C 9.427926 8.743525 3.760706 10.714192 10.106070 30 C 10.462558 9.972278 4.273898 11.786862 11.347212 31 C 11.807379 11.189351 5.703208 13.117347 12.554718 32 H 2.738681 3.843871 4.309069 3.965700 4.809864 33 H 4.138443 4.493408 3.607647 5.471462 5.750348 34 H 2.893013 4.128592 4.767418 4.172084 5.124040 35 H 4.569128 3.844849 4.088379 5.589683 4.998909 36 H 3.378505 2.996093 5.344814 4.159304 3.841982 37 H 4.550114 4.626078 4.298224 5.510570 5.572313 38 H 4.027173 2.917034 4.923155 5.084976 4.237063 39 H 3.350937 1.084173 6.612275 3.867352 2.150099 40 H 2.153211 3.866590 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681451 4.797786 7.083146 4.371910 5.362612 43 H 7.574300 8.336880 2.219293 8.914747 9.587478 44 H 5.783229 4.907160 7.943568 6.353986 5.546867 45 H 9.253752 9.553594 2.745246 10.621332 10.892344 46 H 7.341410 6.612908 2.665625 8.600302 7.974773 47 H 11.254614 11.183735 4.657330 12.621727 12.560744 48 H 9.765435 8.823600 4.628496 10.997380 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065776 8.848586 0.000000 24 C 7.792445 2.540160 9.803152 0.000000 25 C 2.088318 7.661296 5.630088 7.918540 0.000000 26 C 8.851350 3.032192 11.106274 1.402987 9.050879 27 C 7.930109 3.775241 9.758729 1.402679 7.698271 28 C 9.879630 4.415258 12.209357 2.425239 9.864246 29 C 9.060557 4.958141 10.992463 2.425382 8.634716 30 C 9.979898 5.222075 12.164127 2.803843 9.679819 31 C 11.201512 6.627851 13.434243 4.233172 10.750012 32 H 4.947335 4.214903 4.833761 5.688160 6.037779 33 H 3.205686 3.820985 6.133927 4.623974 3.869280 34 H 2.649134 4.593440 5.115243 6.025264 4.136432 35 H 6.397502 4.862024 5.743182 4.889225 6.516805 36 H 6.149961 5.780854 4.329910 6.392616 6.577042 37 H 7.006402 4.633980 5.940665 5.357954 7.590263 38 H 3.680801 5.665402 5.137791 5.606102 3.147281 39 H 4.697102 7.280225 3.374801 7.422256 4.300537 40 H 5.026396 8.506834 2.162106 9.978845 6.313532 41 H 5.784527 9.435143 2.144341 9.843352 5.558588 42 H 1.081200 6.936450 5.155696 8.182316 3.147902 43 H 7.607427 1.080565 9.819370 2.949653 8.467686 44 H 3.133651 8.481643 6.222727 8.482691 1.081334 45 H 9.022590 2.737008 11.352023 2.164310 9.449631 46 H 7.310019 4.035907 8.850452 2.145745 6.970490 47 H 10.742362 5.077364 13.201396 3.408886 10.787322 48 H 9.372539 5.899550 11.143892 3.409092 8.716763 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137404 8.076998 7.516405 8.392070 33 H 5.716592 4.913672 6.811554 6.150925 7.004308 34 H 7.061192 6.471608 8.276078 7.777685 8.598578 35 H 6.222066 4.681309 7.161944 5.866647 7.015293 36 H 7.683698 6.360615 8.741683 7.599544 8.710862 37 H 6.510978 5.556085 7.609432 6.806597 7.744247 38 H 6.936631 5.244670 7.785583 6.317992 7.521592 39 H 8.811551 7.019156 9.696233 8.094250 9.382625 40 H 11.148396 10.234071 12.384017 11.564581 12.581120 41 H 11.224397 9.493892 12.157800 10.573609 11.867265 42 H 9.172624 8.482725 10.281988 9.669674 10.513947 43 H 2.926499 4.321262 4.262383 5.322712 5.304160 44 H 9.613571 8.111395 10.314254 8.924614 10.002783 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320152 3.263548 0.000000 34 H 9.958581 2.611847 1.780343 0.000000 35 H 8.257360 3.059554 4.242082 4.737530 0.000000 36 H 9.989860 2.501012 4.711164 4.534436 1.776647 37 H 9.054056 2.479001 4.849973 4.878903 1.774639 38 H 8.686701 4.034336 2.585393 3.458181 3.474125 39 H 10.530987 4.299393 4.528266 4.585513 3.528668 40 H 13.938371 4.494636 6.149186 4.652193 6.463434 41 H 13.012015 5.787589 6.604601 6.125178 5.557269 42 H 11.782196 4.908987 3.592255 2.550533 6.832421 43 H 6.639455 5.148672 4.663685 5.376073 5.918423 44 H 10.974788 6.969642 4.762683 5.188529 7.113234 45 H 4.582564 6.843822 5.922687 7.083062 6.687669 46 H 4.600573 5.566142 4.424530 5.963742 3.823662 47 H 2.673619 8.956555 7.701440 9.117107 8.181579 48 H 2.675608 8.044559 6.641000 8.301202 6.083909 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979238 4.812334 0.000000 39 H 3.136407 4.685591 2.431613 0.000000 40 H 4.968744 6.161685 6.061820 4.950633 0.000000 41 H 4.505103 6.273833 4.788152 2.502344 4.298725 42 H 6.416387 7.182853 4.510511 5.360223 4.660056 43 H 6.816808 5.595013 6.660504 8.341611 9.345367 44 H 7.260882 8.336729 3.672706 4.689562 7.132964 45 H 7.995300 6.722514 7.465065 9.317525 11.187412 46 H 5.528189 4.943626 4.332840 5.999810 9.475950 47 H 9.728087 8.523270 8.816506 10.754360 13.287971 48 H 7.844775 7.220376 6.403124 8.068163 11.905890 41 42 43 44 45 41 H 0.000000 42 H 6.240043 0.000000 43 H 10.480483 7.601265 0.000000 44 H 5.831086 4.164493 9.289964 0.000000 45 H 11.663236 9.220810 2.266861 10.095167 0.000000 46 H 8.473814 7.927363 4.788896 7.359097 4.295808 47 H 13.209493 11.097310 4.713983 11.244198 2.455380 48 H 10.517000 10.071940 6.344097 8.886303 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740824 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5705037625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2537 2095. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000344 -0.000001782 -0.000001045 2 9 0.000000201 -0.000001097 -0.000000327 3 9 -0.000000036 0.000000427 -0.000000030 4 8 -0.000000069 0.000000672 0.000000233 5 7 0.000000147 -0.000000418 0.000001326 6 7 0.000000078 -0.000000296 -0.000000623 7 7 -0.000000432 -0.000000092 0.000001317 8 7 -0.000000384 -0.000000711 0.000002045 9 7 -0.000000098 0.000001324 -0.000000057 10 6 -0.000000011 0.000000003 0.000000033 11 6 0.000000053 -0.000000127 -0.000000702 12 6 -0.000000042 -0.000000615 0.000000588 13 6 0.000000014 0.000000136 0.000000023 14 6 0.000000064 0.000000476 -0.000001220 15 6 0.000000112 -0.000000131 -0.000000692 16 6 0.000000070 -0.000000486 -0.000000039 17 6 -0.000000163 0.000000763 0.000000081 18 6 0.000000124 -0.000000673 -0.000000746 19 6 0.000000084 -0.000000357 -0.000000132 20 6 -0.000000127 0.000000891 0.000000141 21 6 -0.000000016 -0.000000790 0.000001797 22 6 0.000000202 -0.000000789 -0.000000720 23 6 -0.000000078 0.000000331 -0.000000120 24 6 0.000000059 -0.000000116 -0.000000544 25 6 0.000000166 0.000000309 0.000002599 26 6 0.000000193 -0.000000458 -0.000000623 27 6 -0.000000036 0.000000665 -0.000000348 28 6 0.000000105 -0.000000029 -0.000000640 29 6 0.000000019 0.000000986 -0.000000093 30 6 0.000000038 0.000000662 -0.000000318 31 6 -0.000000468 0.000000849 0.000000014 32 1 0.000000132 -0.000000652 -0.000000940 33 1 -0.000000007 -0.000000616 0.000000580 34 1 0.000000117 -0.000001111 0.000000424 35 1 -0.000000036 0.000000906 -0.000001067 36 1 0.000000011 0.000000642 -0.000001240 37 1 0.000000123 0.000000315 -0.000001779 38 1 -0.000000155 0.000000633 0.000000807 39 1 -0.000000182 0.000001191 0.000000275 40 1 0.000000121 -0.000000802 -0.000000276 41 1 -0.000000207 0.000001410 0.000000246 42 1 0.000000049 -0.000001394 0.000001587 43 1 0.000000284 -0.000001521 -0.000000869 44 1 -0.000000297 0.000000426 0.000002654 45 1 0.000000197 -0.000000977 -0.000000832 46 1 -0.000000093 0.000000869 -0.000000206 47 1 0.000000057 -0.000000354 -0.000000597 48 1 -0.000000229 0.000001509 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002654 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000058 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= 3.77D-11 DEPred=-1.62D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-8.36300239D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 -0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 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D121 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.342742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730790 2.573123 2 9 0 -3.567910 -1.090224 1.752936 3 9 0 -7.014358 -1.105408 -1.411733 4 8 0 -0.869919 0.259102 -1.274039 5 7 0 -2.106288 2.040714 0.703469 6 7 0 1.543497 -1.027880 0.242230 7 7 0 -1.797447 2.734062 -0.414106 8 7 0 -3.462400 3.760864 0.708590 9 7 0 8.630842 0.988250 -1.660676 10 6 0 -1.555181 -0.221025 -0.146512 11 6 0 -0.890263 -1.574990 0.260683 12 6 0 -1.417037 0.802577 1.005364 13 6 0 -3.035685 -0.462143 -0.472676 14 6 0 -0.804286 -2.529817 -0.933123 15 6 0 0.472512 -1.397076 0.874950 16 6 0 -3.968319 -0.881647 0.476797 17 6 0 -3.517381 -0.273636 -1.770355 18 6 0 2.644708 -0.978653 1.067314 19 6 0 -5.305814 -1.104419 0.193792 20 6 0 -4.851185 -0.484629 -2.105987 21 6 0 -3.101058 2.664952 1.355263 22 6 0 2.396618 -1.327585 2.372462 23 6 0 -5.725542 -0.896818 -1.112129 24 6 0 3.938121 -0.566816 0.502326 25 6 0 -2.640818 3.753587 -0.366400 26 6 0 5.121905 -0.608981 1.254158 27 6 0 3.997746 -0.117093 -0.824965 28 6 0 6.328508 -0.209919 0.703462 29 6 0 5.199910 0.283656 -1.386342 30 6 0 6.375423 0.240865 -0.624057 31 6 0 7.618752 0.652868 -1.196221 32 1 0 -1.537157 -2.017072 1.025081 33 1 0 -0.355823 1.022698 1.147656 34 1 0 -1.831602 0.413286 1.935259 35 1 0 -0.144045 -2.117032 -1.697072 36 1 0 -1.793269 -2.690975 -1.369771 37 1 0 -0.407338 -3.496468 -0.612093 38 1 0 -1.048423 1.217777 -1.335588 39 1 0 -2.809555 0.040304 -2.529205 40 1 0 -5.992640 -1.428017 0.966617 41 1 0 -5.212732 -0.335077 -3.117041 42 1 0 -3.517906 2.295173 2.281814 43 1 0 3.079456 -1.364598 3.209112 44 1 0 -2.653836 4.514876 -1.134223 45 1 0 5.107752 -0.963804 2.279572 46 1 0 3.082833 -0.086501 -1.406077 47 1 0 7.238761 -0.247404 1.292424 48 1 0 5.236068 0.631703 -2.413286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435136 0.000000 3 F 8.743741 4.679035 0.000000 4 O 4.622026 4.273454 6.295631 0.000000 5 N 5.083362 3.611161 6.201718 2.934841 0.000000 6 N 2.562673 5.330347 8.716564 3.127295 4.790610 7 N 5.942588 4.738752 6.553850 2.779428 1.350959 8 N 7.164043 4.963350 6.386923 4.786869 2.190430 9 N 9.355744 12.836758 15.786629 9.536541 11.044584 10 C 3.867723 2.900773 5.673229 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391585 3.840325 12 C 3.680123 2.961049 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917429 14 C 3.915040 4.113995 6.389287 2.810445 5.026271 15 C 1.751724 4.146086 7.833723 3.027078 4.300932 16 C 5.226465 1.353649 3.590956 3.737221 3.472568 17 C 6.256465 3.617036 3.612382 2.745759 3.669769 18 C 2.539318 6.251331 9.972927 4.400747 5.641004 19 C 6.530433 2.334832 2.344533 4.867328 4.515373 20 C 7.399080 4.111548 2.355137 4.134701 4.669568 21 C 5.965366 3.804923 6.098016 4.204679 1.343158 22 C 1.713465 6.001312 10.145736 5.146340 5.865760 23 C 7.491584 3.591850 1.339521 4.993940 5.002448 24 C 3.981113 7.627482 11.131509 5.191807 6.585936 25 C 7.083228 5.367829 6.620453 4.021357 2.089085 26 C 4.708440 8.717410 12.435525 6.561044 7.718219 27 C 4.974110 8.051814 11.071923 4.902790 6.652178 28 C 6.082935 9.990767 13.539129 7.479829 8.729899 29 C 6.292520 9.413675 12.293025 6.070917 7.799685 30 C 6.769716 10.309790 13.480324 7.274462 8.771614 31 C 8.195134 11.699457 14.739942 8.498155 10.005566 32 H 2.771162 2.347931 6.063738 3.303351 4.110106 33 H 3.289672 3.892082 7.444151 2.590749 2.073110 34 H 3.410949 2.304029 6.353719 3.353833 2.059437 35 H 4.378505 4.967871 6.950251 2.520290 5.186506 36 H 4.785715 3.932309 5.456698 3.092684 5.175441 37 H 3.819348 4.623050 7.071726 3.841413 5.939488 38 H 5.213703 4.605829 6.402762 0.977092 2.440094 39 H 6.464830 4.493321 4.499085 2.320668 3.866058 40 H 6.931579 2.571326 2.608550 5.840306 5.215847 41 H 8.354729 5.195418 2.597564 4.754969 5.467237 42 H 5.869581 3.426824 6.118122 4.878679 2.132741 43 H 2.448618 6.810522 11.104255 6.191334 6.690766 44 H 8.018352 6.370899 7.118901 4.616657 3.130240 45 H 4.440945 8.692550 12.672463 7.060892 7.972051 46 H 4.900067 7.430963 10.148471 3.970028 5.991845 47 H 6.784564 10.849264 14.532722 8.520209 9.639102 48 H 7.115455 9.891030 12.413444 6.222523 8.099980 6 7 8 9 10 6 N 0.000000 7 N 5.073943 0.000000 8 N 6.943239 2.255401 0.000000 9 N 7.610275 10.646644 12.631204 0.000000 10 C 3.225515 2.977053 4.497124 10.368709 0.000000 11 C 2.494566 4.454914 5.940358 10.045559 1.562417 12 C 3.563384 2.426982 3.608746 10.397217 1.547147 13 C 4.669053 3.428176 4.405822 11.816211 1.535060 14 C 3.024791 5.381837 7.023778 10.095929 2.552081 15 C 1.297555 4.886786 6.489650 8.870035 2.556955 16 C 5.518744 4.310423 4.675745 12.915269 2.578405 17 C 5.498352 3.720730 4.735545 12.214079 2.547520 18 C 1.376899 5.975918 7.738764 6.866181 4.436941 19 C 6.849910 5.235658 5.228210 14.214383 3.868260 20 C 6.833829 4.748448 5.279658 13.569552 3.843523 21 C 6.037196 2.198828 1.322792 12.228847 3.601934 22 C 2.314201 6.469322 7.936553 7.777844 4.815228 23 C 7.395296 5.394484 5.489156 14.490002 4.333708 24 C 2.452438 6.680747 8.575492 5.396151 5.542286 25 C 6.382895 1.324001 1.353016 11.677866 4.126075 26 C 3.742255 7.863617 9.647978 4.833223 6.833437 27 C 2.826973 6.471642 8.546585 4.835884 5.595185 28 C 4.876282 8.714765 10.565464 3.510769 7.929385 29 C 4.212092 7.477482 9.566364 3.513262 6.886446 30 C 5.070274 8.547276 10.533238 2.592311 7.958385 31 C 6.465507 9.675116 11.665327 1.162981 9.275054 32 H 3.328932 4.971146 6.098465 10.937708 2.144467 33 H 2.938041 2.728763 4.164271 9.415311 2.158745 34 H 4.041608 3.302527 3.920523 11.078090 2.193748 35 H 2.791943 5.283261 7.165776 9.308209 2.826726 36 H 4.061828 5.508570 6.980818 11.058183 2.766532 37 H 3.260300 6.386792 7.984139 10.144009 3.501833 38 H 3.774988 1.925951 4.058724 9.687443 1.934129 39 H 5.269814 3.571322 4.975147 11.512412 2.705360 40 H 7.581438 6.068685 5.778683 15.052815 4.731482 41 H 7.577026 5.328194 5.871614 13.982731 4.713250 42 H 6.389083 3.228093 2.150899 12.839134 4.010027 43 H 3.357817 7.328773 8.678644 7.750394 5.835053 44 H 7.087621 2.103157 2.149015 11.834620 4.960986 45 H 4.105944 8.283229 9.911507 5.634557 7.129676 46 H 2.443904 5.723349 7.881250 5.656882 4.807887 47 H 5.843635 9.667183 11.442111 3.490777 8.910929 48 H 4.841597 7.608349 9.757105 3.495431 7.210165 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076755 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836071 4.488338 17 C 3.566565 3.643390 1.396974 3.626595 4.917215 18 C 3.674546 4.435582 5.908063 4.278249 2.220476 19 C 4.441058 4.406571 2.451568 4.854425 5.825691 20 C 4.741194 4.809447 2.442182 4.683566 6.169303 21 C 4.905388 2.535113 3.622756 6.123520 5.431498 22 C 3.914640 4.577173 6.193037 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188207 6.527988 24 C 4.938430 5.550315 7.042410 5.329569 3.583102 25 C 5.643705 3.476756 4.235516 6.570782 6.145169 26 C 6.169791 6.694188 8.339651 6.602541 4.730935 27 C 5.215048 5.789280 7.050696 5.375170 4.117686 28 C 7.360036 7.817273 9.441135 7.677050 5.977578 29 C 6.577040 7.055035 8.319616 6.646157 5.503325 30 C 7.541240 7.980788 9.438543 7.701976 6.306682 31 C 8.915675 9.301337 10.737029 9.008123 7.717562 32 H 1.094629 2.822276 2.628054 2.152805 2.108484 33 H 2.796485 1.093103 3.465817 4.141391 2.572122 34 H 2.764700 1.090007 2.830961 4.236136 3.116185 35 H 2.164129 4.177054 3.549560 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741524 3.777041 3.746622 39 H 3.751844 3.874706 2.129061 3.629615 4.942297 40 H 5.153076 5.090500 3.427544 5.634003 6.465876 41 H 5.624068 5.718023 3.427586 5.387093 7.027506 42 H 5.095846 2.875903 3.927155 6.401569 5.615639 43 H 4.949361 5.456336 7.194786 5.796491 3.499361 44 H 6.491720 4.459671 5.035293 7.286218 6.982980 45 H 6.358116 6.878704 8.610580 6.908400 4.862729 46 H 4.558419 5.182117 6.200694 4.615536 3.706004 47 H 8.301084 8.723972 10.427172 8.651767 6.875911 48 H 7.039285 7.481990 8.566467 6.976530 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640049 6.820612 0.000000 19 C 1.385139 2.783265 7.999353 0.000000 20 C 2.758233 1.391475 8.154895 2.424832 0.000000 21 C 3.755290 4.310233 6.809743 4.518642 4.996305 22 C 6.656188 7.297200 1.373577 8.007737 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912747 7.799714 1.470285 9.264693 9.168530 25 C 4.894755 4.354076 7.237846 5.569223 5.086685 26 C 9.127475 9.159552 2.511588 10.493195 10.524664 27 C 8.107856 7.575975 2.480669 9.411105 8.948725 28 C 10.321204 10.152111 3.780705 11.679783 11.530569 29 C 9.427918 8.743523 3.760706 10.714187 10.106071 30 C 10.462549 9.972276 4.273898 11.786856 11.347211 31 C 11.807368 11.189348 5.703207 13.117339 12.554717 32 H 2.738678 3.843868 4.309070 3.965697 4.809860 33 H 4.138442 4.493408 3.607637 5.471461 5.750348 34 H 2.893013 4.128594 4.767407 4.172084 5.124042 35 H 4.569130 3.844850 4.088383 5.589687 4.998911 36 H 3.378510 2.996090 5.344817 4.159310 3.841982 37 H 4.550117 4.626076 4.298230 5.510573 5.572313 38 H 4.027172 2.917034 4.923155 5.084975 4.237063 39 H 3.350937 1.084173 6.612277 3.867352 2.150099 40 H 2.153211 3.866590 8.649615 1.083376 3.410835 41 H 3.842261 2.166000 8.925378 3.400319 1.084118 42 H 3.681460 4.797797 7.083132 4.371920 5.362624 43 H 7.574294 8.336879 2.219293 8.914741 9.587476 44 H 5.783226 4.907160 7.943563 6.353982 5.546866 45 H 9.253746 9.553593 2.745246 10.621327 10.892344 46 H 7.341405 6.612907 2.665625 8.600298 7.974774 47 H 11.254606 11.183733 4.657330 12.621720 12.560743 48 H 9.765427 8.823597 4.628496 10.997375 10.153488 21 22 23 24 25 21 C 0.000000 22 C 6.870188 0.000000 23 C 5.065782 8.848583 0.000000 24 C 7.792423 2.540160 9.803150 0.000000 25 C 2.088318 7.661294 5.630089 7.918522 0.000000 26 C 8.851326 3.032191 11.106272 1.402987 9.050860 27 C 7.930081 3.775241 9.758728 1.402679 7.698244 28 C 9.879597 4.415258 12.209354 2.425239 9.864217 29 C 9.060520 4.958140 10.992461 2.425382 8.634680 30 C 9.979860 5.222075 12.164124 2.803843 9.679783 31 C 11.201468 6.627849 13.434239 4.233171 10.749969 32 H 4.947338 4.214903 4.833758 5.688161 6.037780 33 H 3.205684 3.820983 6.133926 4.623955 3.869279 34 H 2.649134 4.593432 5.115244 6.025247 4.136432 35 H 6.397502 4.862027 5.743186 4.889233 6.516803 36 H 6.149966 5.780856 4.329914 6.392623 6.577041 37 H 7.006405 4.633982 5.940666 5.357966 7.590263 38 H 3.680802 5.665405 5.137790 5.606097 3.147281 39 H 4.697110 7.280227 3.374801 7.422257 4.300542 40 H 5.026399 8.506828 2.162106 9.978839 6.313530 41 H 5.784535 9.435143 2.144341 9.843355 5.558592 42 H 1.081201 6.936439 5.155707 8.182292 3.147903 43 H 7.607417 1.080565 9.819366 2.949653 8.467682 44 H 3.133651 8.481644 6.222724 8.482676 1.081334 45 H 9.022570 2.737008 11.352021 2.164310 9.449617 46 H 7.309993 4.035907 8.850451 2.145745 6.970465 47 H 10.742328 5.077364 13.201392 3.408886 10.787293 48 H 9.372499 5.899549 11.143890 3.409092 8.716721 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810161 6.137405 8.077000 7.516407 8.392072 33 H 5.716574 4.913646 6.811530 6.150894 7.004278 34 H 7.061174 6.471586 8.276056 7.777660 8.598552 35 H 6.222074 4.681321 7.161954 5.866661 7.015305 36 H 7.683705 6.360624 8.741693 7.599556 8.710873 37 H 6.510990 5.556100 7.609449 6.806615 7.744265 38 H 6.936625 5.244658 7.785573 6.317976 7.521577 39 H 8.811553 7.019156 9.696234 8.094250 9.382624 40 H 11.148390 10.234065 12.384010 11.564575 12.581113 41 H 11.224399 9.493895 12.157801 10.573612 11.867267 42 H 9.172596 8.482695 10.281953 9.669637 10.513907 43 H 2.926499 4.321262 4.262382 5.322712 5.304159 44 H 9.613554 8.111370 10.314227 8.924579 10.002748 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320119 3.263553 0.000000 34 H 9.958552 2.611851 1.780344 0.000000 35 H 8.257374 3.059553 4.242078 4.737529 0.000000 36 H 9.989872 2.501011 4.711163 4.534438 1.776647 37 H 9.054077 2.479000 4.849972 4.878904 1.774639 38 H 8.686683 4.034336 2.585392 3.458181 3.474121 39 H 10.530986 4.299389 4.528267 4.585515 3.528666 40 H 13.938362 4.494634 6.149185 4.652193 6.463438 41 H 13.012017 5.787585 6.604601 6.125180 5.557271 42 H 11.782149 4.908993 3.592252 2.550534 6.832424 43 H 6.639453 5.148673 4.663682 5.376064 5.918426 44 H 10.974745 6.969643 4.762682 5.188528 7.113231 45 H 4.582564 6.843824 5.922675 7.083047 6.687675 46 H 4.600573 5.566142 4.424504 5.963722 3.823673 47 H 2.673618 8.956558 7.701417 9.117084 8.181590 48 H 2.675608 8.044561 6.640966 8.301175 6.083924 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979234 4.812332 0.000000 39 H 3.136401 4.685587 2.431614 0.000000 40 H 4.968751 6.161689 6.061819 4.950633 0.000000 41 H 4.505101 6.273832 4.788152 2.502344 4.298725 42 H 6.416395 7.182857 4.510513 5.360233 4.660064 43 H 6.816810 5.595017 6.660507 8.341612 9.345359 44 H 7.260878 8.336726 3.672705 4.689565 7.132959 45 H 7.995305 6.722523 7.465063 9.317527 11.187405 46 H 5.528198 4.943640 4.332827 5.999811 9.475946 47 H 9.728097 8.523287 8.816497 10.754360 13.287963 48 H 7.844788 7.220396 6.403104 8.068162 11.905884 41 42 43 44 45 41 H 0.000000 42 H 6.240056 0.000000 43 H 10.480483 7.601250 0.000000 44 H 5.831086 4.164493 9.289963 0.000000 45 H 11.663238 9.220786 2.266862 10.095156 0.000000 46 H 8.473818 7.927337 4.788895 7.359073 4.295808 47 H 13.209494 11.097273 4.713982 11.244172 2.455380 48 H 10.517004 10.071899 6.344096 8.886260 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709375802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1452 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3504 3075. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000117 -0.000000679 -0.000000743 2 9 0.000000122 -0.000001119 -0.000000295 3 9 -0.000000094 0.000000405 -0.000000072 4 8 -0.000000096 0.000000601 0.000000266 5 7 -0.000000182 -0.000000587 0.000001275 6 7 0.000000000 0.000000254 -0.000000581 7 7 0.000000181 0.000000455 0.000002153 8 7 0.000000268 -0.000000216 0.000002632 9 7 -0.000000213 0.000001250 -0.000000023 10 6 -0.000000016 0.000000003 0.000000085 11 6 0.000000143 -0.000000329 -0.000000724 12 6 0.000000054 -0.000000655 0.000000567 13 6 -0.000000058 0.000000050 0.000000008 14 6 0.000000002 0.000000410 -0.000001289 15 6 0.000000197 -0.000000911 -0.000000847 16 6 0.000000117 -0.000000396 -0.000000185 17 6 -0.000000069 0.000000791 0.000000217 18 6 0.000000120 -0.000000221 -0.000000527 19 6 0.000000046 -0.000000369 -0.000000190 20 6 -0.000000118 0.000000902 0.000000108 21 6 -0.000000107 -0.000001068 0.000001450 22 6 0.000000257 -0.000001657 -0.000000963 23 6 0.000000013 0.000000302 0.000000095 24 6 0.000000043 -0.000000031 -0.000000491 25 6 -0.000000789 -0.000000289 0.000001716 26 6 0.000000086 -0.000000453 -0.000000636 27 6 -0.000000077 0.000000623 -0.000000292 28 6 -0.000000001 -0.000000122 -0.000000405 29 6 -0.000000204 0.000000957 -0.000000222 30 6 -0.000000093 0.000000608 -0.000000265 31 6 0.000000115 0.000001075 -0.000000236 32 1 0.000000202 -0.000000584 -0.000000900 33 1 0.000000089 -0.000000679 0.000000639 34 1 0.000000129 -0.000001133 0.000000371 35 1 -0.000000018 0.000000885 -0.000001093 36 1 0.000000042 0.000000620 -0.000001268 37 1 0.000000126 0.000000292 -0.000001804 38 1 -0.000000182 0.000000655 0.000000750 39 1 -0.000000179 0.000001231 0.000000258 40 1 0.000000147 -0.000000807 -0.000000290 41 1 -0.000000213 0.000001412 0.000000225 42 1 0.000000063 -0.000001375 0.000001470 43 1 0.000000292 -0.000001658 -0.000000944 44 1 -0.000000288 0.000000529 0.000002658 45 1 0.000000208 -0.000001018 -0.000000831 46 1 -0.000000112 0.000000891 -0.000000228 47 1 0.000000126 -0.000000374 -0.000000581 48 1 -0.000000196 0.000001529 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000077 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= -3.41D-11 DEPred=-1.34D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.70941673D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 -0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62168 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90504 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 -0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19181 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 -0.00000 0.00000 0.00000 0.00000 2.07290 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00650 -0.00000 0.00000 -0.00002 -0.00002 0.00648 D2 3.12269 -0.00000 0.00000 -0.00001 -0.00001 3.12268 D3 -0.00447 0.00000 0.00000 0.00002 0.00002 -0.00445 D4 3.13255 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 0.00000 0.00000 -2.79056 D6 -0.71127 -0.00000 0.00000 -0.00000 -0.00000 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00000 -0.00000 1.41281 D8 3.11002 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D10 -0.99089 -0.00000 0.00000 -0.00001 -0.00001 -0.99090 D11 1.09355 -0.00000 0.00000 -0.00001 -0.00001 1.09354 D12 -3.12848 -0.00000 0.00000 -0.00001 -0.00001 -3.12849 D13 2.11113 -0.00000 0.00000 -0.00001 -0.00001 2.11111 D14 -2.08762 -0.00000 0.00000 -0.00001 -0.00001 -2.08763 D15 -0.02646 -0.00000 0.00000 -0.00001 -0.00001 -0.02648 D16 -0.00550 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D17 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D18 -3.11081 -0.00000 0.00000 0.00000 0.00000 -3.11081 D19 0.03747 0.00000 0.00000 0.00001 0.00001 0.03748 D20 -0.00658 0.00000 0.00000 0.00001 0.00001 -0.00656 D21 -3.12136 0.00000 0.00000 0.00001 0.00001 -3.12136 D22 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D23 -3.13376 -0.00000 0.00000 -0.00001 -0.00001 -3.13377 D24 0.00492 0.00000 0.00000 0.00001 0.00001 0.00494 D25 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00001 0.00001 0.00790 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 -0.00000 0.00000 -0.00001 -0.00001 -0.00812 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90782 -0.00000 0.00000 -0.00001 -0.00001 -0.90783 D31 1.25810 0.00000 0.00000 -0.00001 -0.00001 1.25810 D32 -2.97603 -0.00000 0.00000 -0.00001 -0.00001 -2.97603 D33 -2.97807 -0.00000 0.00000 -0.00001 -0.00001 -2.97807 D34 -0.81214 0.00000 0.00000 -0.00001 -0.00001 -0.81215 D35 1.23692 -0.00000 0.00000 -0.00001 -0.00001 1.23691 D36 1.18838 -0.00000 0.00000 -0.00001 -0.00001 1.18837 D37 -2.92888 0.00000 0.00000 -0.00001 -0.00001 -2.92889 D38 -0.87982 -0.00000 0.00000 -0.00001 -0.00001 -0.87983 D39 1.16345 0.00000 0.00000 0.00000 0.00000 1.16345 D40 -0.92102 -0.00000 0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 0.00000 0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 0.00000 0.00000 -0.00000 -0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 -0.00000 -0.00000 1.12959 D44 -0.97027 0.00000 0.00000 -0.00000 -0.00000 -0.97028 D45 -0.96422 0.00000 0.00000 0.00000 0.00000 -0.96422 D46 -3.04869 -0.00000 0.00000 -0.00000 -0.00000 -3.04869 D47 1.13463 0.00000 0.00000 -0.00000 -0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 -0.00001 -0.00001 -0.97632 D56 -3.06659 -0.00000 0.00000 -0.00001 -0.00001 -3.06660 D57 -1.06945 0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11188 0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11831 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02726 -0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93802 -0.00000 0.00000 -0.00003 -0.00003 1.93800 D64 -1.23220 -0.00000 0.00000 -0.00002 -0.00002 -1.23222 D65 -2.16751 -0.00000 0.00000 -0.00003 -0.00003 -2.16753 D66 0.94545 0.00000 0.00000 -0.00002 -0.00002 0.94543 D67 -0.10037 -0.00000 0.00000 -0.00002 -0.00002 -0.10039 D68 3.01259 0.00000 0.00000 -0.00002 -0.00002 3.01258 D69 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D70 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D71 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D72 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D73 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D75 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 -0.00000 0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 0.00000 0.00000 0.00000 0.00000 -0.00872 D85 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00187 D86 -3.13464 -0.00000 0.00000 -0.00000 -0.00000 -3.13464 D87 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D88 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D89 -3.04041 0.00000 0.00000 0.00003 0.00003 -3.04039 D90 0.10192 0.00000 0.00000 0.00002 0.00002 0.10195 D91 0.10657 -0.00000 0.00000 0.00002 0.00002 0.10659 D92 -3.03428 -0.00000 0.00000 0.00001 0.00001 -3.03426 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 0.00000 0.00000 0.01370 D103 0.00483 -0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.061408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743400 -1.730722 2.573141 2 9 0 -3.567919 -1.090237 1.752929 3 9 0 -7.014344 -1.105435 -1.411766 4 8 0 -0.869918 0.259124 -1.274022 5 7 0 -2.106315 2.040717 0.703486 6 7 0 1.543503 -1.027862 0.242236 7 7 0 -1.797465 2.734079 -0.414079 8 7 0 -3.462446 3.760853 0.708600 9 7 0 8.630864 0.988176 -1.660707 10 6 0 -1.555184 -0.221014 -0.146502 11 6 0 -0.890256 -1.574975 0.260692 12 6 0 -1.417055 0.802585 1.005379 13 6 0 -3.035683 -0.462142 -0.472677 14 6 0 -0.804273 -2.529801 -0.933114 15 6 0 0.472517 -1.397048 0.874959 16 6 0 -3.968321 -0.881657 0.476787 17 6 0 -3.517372 -0.273630 -1.770358 18 6 0 2.644713 -0.978629 1.067319 19 6 0 -5.305811 -1.104440 0.193771 20 6 0 -4.851172 -0.484633 -2.106001 21 6 0 -3.101102 2.664938 1.355269 22 6 0 2.396622 -1.327544 2.372472 23 6 0 -5.725532 -0.896835 -1.112152 24 6 0 3.938129 -0.566810 0.502324 25 6 0 -2.640854 3.753588 -0.366383 26 6 0 5.121917 -0.608998 1.254148 27 6 0 3.997753 -0.117085 -0.824966 28 6 0 6.328524 -0.209955 0.703445 29 6 0 5.199920 0.283643 -1.386350 30 6 0 6.375438 0.240831 -0.624074 31 6 0 7.618771 0.652813 -1.196245 32 1 0 -1.537147 -2.017061 1.025091 33 1 0 -0.355844 1.022713 1.147680 34 1 0 -1.831624 0.413286 1.935269 35 1 0 -0.144038 -2.117009 -1.697065 36 1 0 -1.793254 -2.690970 -1.369760 37 1 0 -0.407312 -3.496447 -0.612085 38 1 0 -1.048429 1.217798 -1.335569 39 1 0 -2.809543 0.040321 -2.529202 40 1 0 -5.992640 -1.428047 0.966590 41 1 0 -5.212713 -0.335078 -3.117057 42 1 0 -3.517958 2.295149 2.281811 43 1 0 3.079461 -1.364549 3.209121 44 1 0 -2.653871 4.514884 -1.134199 45 1 0 5.107765 -0.963826 2.279560 46 1 0 3.082837 -0.086478 -1.406073 47 1 0 7.238779 -0.247459 1.292400 48 1 0 5.236078 0.631692 -2.413294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083330 3.611163 6.201719 2.934841 0.000000 6 N 2.562674 5.330358 8.716563 3.127294 4.790626 7 N 5.942553 4.738758 6.553859 2.779433 1.350959 8 N 7.164011 4.963348 6.386915 4.786867 2.190430 9 N 9.355745 12.836784 15.786630 9.536556 11.044648 10 C 3.867709 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365692 2.391585 3.840325 12 C 3.680094 2.961051 6.388487 2.406321 1.448859 13 C 5.016750 2.372994 4.138292 2.419280 2.917428 14 C 3.915053 4.113989 6.389281 2.810450 5.026272 15 C 1.751724 4.146093 7.833724 3.027071 4.300931 16 C 5.226464 1.353649 3.590956 3.737220 3.472569 17 C 6.256459 3.617036 3.612382 2.745758 3.669767 18 C 2.539318 6.251345 9.972929 4.400743 5.641019 19 C 6.530436 2.334832 2.344533 4.867328 4.515374 20 C 7.399077 4.111548 2.355137 4.134700 4.669566 21 C 5.965337 3.804917 6.098005 4.204675 1.343158 22 C 1.713465 6.001325 10.145741 5.146330 5.865760 23 C 7.491585 3.591850 1.339521 4.993940 5.002448 24 C 3.981114 7.627499 11.131510 5.191809 6.585967 25 C 7.083194 5.367828 6.620449 4.021356 2.089085 26 C 4.708441 8.717432 12.435528 6.561049 7.718261 27 C 4.974110 8.051830 11.071921 4.902795 6.652211 28 C 6.082935 9.990790 13.539132 7.479837 8.729950 29 C 6.292520 9.413694 12.293023 6.070927 7.799730 30 C 6.769716 10.309813 13.480325 7.274472 8.771667 31 C 8.195135 11.699482 14.739943 8.498169 10.005626 32 H 2.771163 2.347932 6.063746 3.303352 4.110103 33 H 3.289633 3.892083 7.444152 2.590749 2.073111 34 H 3.410924 2.304030 6.353719 3.353833 2.059436 35 H 4.378518 4.967864 6.950236 2.520293 5.186508 36 H 4.785725 3.932297 5.456689 3.092697 5.175444 37 H 3.819371 4.623048 7.071725 3.841416 5.939489 38 H 5.213678 4.605830 6.402762 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866056 40 H 6.931584 2.571325 2.608551 5.840306 5.215848 41 H 8.354727 5.195418 2.597564 4.754968 5.467235 42 H 5.869556 3.426814 6.118104 4.878674 2.132741 43 H 2.448619 6.810537 11.104262 6.191323 6.690764 44 H 8.018318 6.370901 7.118901 4.616658 3.130240 45 H 4.440945 8.692572 12.672468 7.060895 7.972091 46 H 4.900067 7.430975 10.148466 3.970031 5.991869 47 H 6.784565 10.849290 14.532727 8.520218 9.639157 48 H 7.115454 9.891047 12.413440 6.222534 8.100025 6 7 8 9 10 6 N 0.000000 7 N 5.073954 0.000000 8 N 6.943256 2.255401 0.000000 9 N 7.610275 10.646704 12.631290 0.000000 10 C 3.225520 2.977057 4.497122 10.368728 0.000000 11 C 2.494565 4.454917 5.940356 10.045558 1.562417 12 C 3.563401 2.426982 3.608746 10.397266 1.547147 13 C 4.669056 3.428183 4.405817 11.816224 1.535060 14 C 3.024784 5.381845 7.023776 10.095908 2.552082 15 C 1.297555 4.886783 6.489650 8.870035 2.556954 16 C 5.518749 4.310430 4.675740 12.915286 2.578405 17 C 5.498350 3.720737 4.735536 12.214082 2.547520 18 C 1.376899 5.975925 7.738782 6.866181 4.436944 19 C 6.849914 5.235667 5.228204 14.214396 3.868260 20 C 6.833826 4.748455 5.279648 13.569552 3.843523 21 C 6.037215 2.198828 1.322792 12.228927 3.601930 22 C 2.314201 6.469313 7.936556 7.777844 4.815226 23 C 7.395296 5.394493 5.489148 14.490006 4.333707 24 C 2.452437 6.680771 8.575530 5.396151 5.542295 25 C 6.382909 1.324001 1.353016 11.677946 4.126074 26 C 3.742253 7.863650 9.648031 4.833224 6.833449 27 C 2.826973 6.471670 8.546625 4.835885 5.595196 28 C 4.876280 8.714808 10.565530 3.510770 7.929399 29 C 4.212093 7.477522 9.566420 3.513262 6.886460 30 C 5.070274 8.547323 10.533306 2.592311 7.958401 31 C 6.465507 9.675172 11.665407 1.162981 9.275073 32 H 3.328930 4.971147 6.098461 10.937705 2.144467 33 H 2.938062 2.728760 4.164273 9.415368 2.158745 34 H 4.041627 3.302527 3.920523 11.078140 2.193748 35 H 2.791939 5.283268 7.165773 9.308190 2.826725 36 H 4.061823 5.508584 6.980816 11.058165 2.766536 37 H 3.260285 6.386798 7.984137 10.143968 3.501834 38 H 3.774992 1.925956 4.058723 9.687474 1.934130 39 H 5.269809 3.571327 4.975138 11.512412 2.705360 40 H 7.581443 6.068693 5.778678 15.052830 4.731482 41 H 7.577021 5.328201 5.871604 13.982724 4.713250 42 H 6.389104 3.228093 2.150898 12.839217 4.010020 43 H 3.357817 7.328761 8.678646 7.750395 5.835051 44 H 7.087634 2.103157 2.149015 11.834700 4.960986 45 H 4.105941 8.283260 9.911560 5.634558 7.129686 46 H 2.443906 5.723368 7.881277 5.656883 4.807895 47 H 5.843633 9.667231 11.442186 3.490779 8.910944 48 H 4.841598 7.608391 9.757161 3.495431 7.210179 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902736 3.872679 2.486453 0.000000 16 C 3.162573 3.102425 1.395453 3.836065 4.488342 17 C 3.566567 3.643389 1.396974 3.626595 4.917213 18 C 3.674545 4.435597 5.908066 4.278243 2.220476 19 C 4.441059 4.406572 2.451568 4.854418 5.825694 20 C 4.741195 4.809446 2.442182 4.683564 6.169302 21 C 4.905385 2.535113 3.622747 6.123515 5.431499 22 C 3.914639 4.577174 6.193038 4.755843 2.439171 23 C 5.071929 5.092636 2.798781 5.188201 6.527989 24 C 4.938429 5.550342 7.042416 5.329558 3.583102 25 C 5.643704 3.476757 4.235512 6.570783 6.145166 26 C 6.169789 6.694222 8.339660 6.602524 4.730933 27 C 5.215049 5.789309 7.050701 5.375160 4.117687 28 C 7.360033 7.817313 9.441145 7.677030 5.977577 29 C 6.577040 7.055071 8.319624 6.646143 5.503325 30 C 7.541238 7.980829 9.438553 7.701958 6.306681 31 C 8.915674 9.301383 10.737041 9.008103 7.717562 32 H 1.094629 2.822270 2.628059 2.152805 2.108483 33 H 2.796485 1.093103 3.465817 4.141394 2.572121 34 H 2.764700 1.090007 2.830961 4.236134 3.116189 35 H 2.164129 4.177057 3.549552 1.090838 2.741129 36 H 2.172378 4.241195 2.704822 1.093033 3.441906 37 H 2.164955 4.702919 4.016812 1.093180 2.718984 38 H 3.220659 2.405893 2.741524 3.777046 3.746616 39 H 3.751846 3.874704 2.129061 3.629619 4.942293 40 H 5.153076 5.090501 3.427544 5.633994 6.465880 41 H 5.624070 5.718022 3.427586 5.387092 7.027504 42 H 5.095841 2.875903 3.927142 6.401560 5.615642 43 H 4.949360 5.456336 7.194787 5.796491 3.499361 44 H 6.491721 4.459672 5.035293 7.286222 6.982977 45 H 6.358112 6.878736 8.610588 6.908381 4.862726 46 H 4.558421 5.182139 6.200696 4.615532 3.706006 47 H 8.301081 8.724015 10.427184 8.651745 6.875909 48 H 7.039286 7.482026 8.566475 6.976518 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640056 6.820610 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755281 4.310221 6.809764 4.518632 4.996292 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912757 7.799713 1.470285 9.264701 9.168529 25 C 4.894752 4.354069 7.237859 5.569220 5.086678 26 C 9.127489 9.159553 2.511587 10.493206 10.524664 27 C 8.107864 7.575973 2.480669 9.411111 8.948721 28 C 10.321219 10.152114 3.780704 11.679795 11.530569 29 C 9.427929 8.743523 3.760706 10.714194 10.106067 30 C 10.462563 9.972278 4.273898 11.786866 11.347210 31 C 11.807384 11.189351 5.703207 13.117351 12.554716 32 H 2.738683 3.843875 4.309069 3.965703 4.809868 33 H 4.138443 4.493407 3.607655 5.471462 5.750348 34 H 2.893013 4.128593 4.767426 4.172085 5.124041 35 H 4.569121 3.844840 4.088381 5.589674 4.998899 36 H 3.378500 2.996096 5.344812 4.159298 3.841983 37 H 4.550116 4.626080 4.298217 5.510571 5.572315 38 H 4.027172 2.917033 4.923155 5.084976 4.237062 39 H 3.350937 1.084173 6.612271 3.867353 2.150098 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681445 4.797781 7.083157 4.371903 5.362606 43 H 7.574303 8.336877 2.219292 8.914751 9.587477 44 H 5.783226 4.907158 7.943573 6.353983 5.546864 45 H 9.253760 9.553595 2.745245 10.621339 10.892345 46 H 7.341410 6.612903 2.665625 8.600301 7.974768 47 H 11.254623 11.183736 4.657330 12.621734 12.560745 48 H 9.765437 8.823597 4.628496 10.997380 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065770 8.848587 0.000000 24 C 7.792463 2.540160 9.803152 0.000000 25 C 2.088318 7.661292 5.630084 7.918555 0.000000 26 C 8.851379 3.032192 11.106276 1.402987 9.050905 27 C 7.930121 3.775240 9.758727 1.402679 7.698280 28 C 9.879662 4.415258 12.209359 2.425239 9.864276 29 C 9.060574 4.958140 10.992462 2.425382 8.634732 30 C 9.979925 5.222075 12.164127 2.803843 9.679845 31 C 11.201542 6.627850 13.434244 4.233172 10.750041 32 H 4.947331 4.214903 4.833765 5.688159 6.037777 33 H 3.205688 3.820981 6.133926 4.623989 3.869281 34 H 2.649134 4.593440 5.115244 6.025277 4.136432 35 H 6.397498 4.862030 5.743172 4.889224 6.516803 36 H 6.149959 5.780855 4.329907 6.392613 6.577045 37 H 7.006401 4.633980 5.940666 5.357942 7.590263 38 H 3.680800 5.665395 5.137790 5.606106 3.147280 39 H 4.697099 7.280221 3.374801 7.422253 4.300534 40 H 5.026390 8.506839 2.162106 9.978849 6.313527 41 H 5.784522 9.435141 2.144341 9.843349 5.558584 42 H 1.081200 6.936452 5.155689 8.182335 3.147902 43 H 7.607424 1.080565 9.819372 2.949653 8.467678 44 H 3.133650 8.481638 6.222723 8.482705 1.081334 45 H 9.022623 2.737009 11.352027 2.164310 9.449662 46 H 7.310020 4.035906 8.850448 2.145746 6.970488 47 H 10.742400 5.077364 13.201399 3.408886 10.787358 48 H 9.372552 5.899548 11.143889 3.409092 8.716774 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810157 6.137404 8.076996 7.516406 8.392069 33 H 5.716615 4.913683 6.811578 6.150939 7.004328 34 H 7.061212 6.471617 8.276099 7.777697 8.598595 35 H 6.222060 4.681312 7.161938 5.866648 7.015290 36 H 7.683690 6.360617 8.741676 7.599545 8.710858 37 H 6.510957 5.556079 7.609411 6.806587 7.744230 38 H 6.936640 5.244671 7.785594 6.317997 7.521601 39 H 8.811550 7.019151 9.696232 8.094246 9.382622 40 H 11.148403 10.234073 12.384024 11.564584 12.581125 41 H 11.224394 9.493886 12.157797 10.573603 11.867261 42 H 9.172654 8.482738 10.282022 9.669693 10.513975 43 H 2.926500 4.321260 4.262383 5.322711 5.304159 44 H 9.613597 8.111403 10.314284 8.924629 10.002809 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320174 3.263546 0.000000 34 H 9.958600 2.611844 1.780343 0.000000 35 H 8.257356 3.059554 4.242085 4.737530 0.000000 36 H 9.989855 2.501010 4.711167 4.534435 1.776647 37 H 9.054038 2.479003 4.849973 4.878903 1.774639 38 H 8.686712 4.034336 2.585392 3.458181 3.474124 39 H 10.530985 4.299396 4.528266 4.585514 3.528660 40 H 13.938376 4.494639 6.149186 4.652194 6.463425 41 H 13.012010 5.787593 6.604600 6.125179 5.557258 42 H 11.782227 4.908982 3.592257 2.550533 6.832417 43 H 6.639453 5.148673 4.663677 5.376072 5.918429 44 H 10.974817 6.969642 4.762683 5.188529 7.113233 45 H 4.582564 6.843818 5.922712 7.083084 6.687660 46 H 4.600573 5.566144 4.424533 5.963745 3.823670 47 H 2.673619 8.956552 7.701467 9.117131 8.181571 48 H 2.675608 8.044561 6.641011 8.301211 6.083912 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979246 4.812334 0.000000 39 H 3.136415 4.685592 2.431612 0.000000 40 H 4.968736 6.161686 6.061819 4.950633 0.000000 41 H 4.505105 6.273835 4.788151 2.502343 4.298725 42 H 6.416382 7.182850 4.510510 5.360219 4.660048 43 H 6.816810 5.595015 6.660495 8.341606 9.345373 44 H 7.260887 8.336729 3.672706 4.689561 7.132960 45 H 7.995287 6.722489 7.465075 9.317525 11.187420 46 H 5.528197 4.943627 4.332835 5.999803 9.475949 47 H 9.728077 8.523245 8.816519 10.754359 13.287979 48 H 7.844779 7.220370 6.403127 8.068158 11.905891 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480481 7.601265 0.000000 44 H 5.831083 4.164493 9.289955 0.000000 45 H 11.663235 9.220846 2.266865 10.095197 0.000000 46 H 8.473807 7.927366 4.788894 7.359094 4.295808 47 H 13.209491 11.097350 4.713984 11.244235 2.455380 48 H 10.516994 10.071953 6.344094 8.886313 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740828 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5704688678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000394 -0.000002362 -0.000001117 2 9 0.000000218 -0.000001099 -0.000000289 3 9 0.000000043 0.000000435 0.000000018 4 8 -0.000000092 0.000000670 0.000000190 5 7 0.000000283 -0.000000375 0.000001244 6 7 0.000000321 -0.000000507 -0.000000612 7 7 -0.000000727 -0.000000297 0.000000832 8 7 -0.000000724 -0.000000968 0.000001678 9 7 -0.000000093 0.000001339 -0.000000058 10 6 0.000000038 0.000000011 -0.000000014 11 6 -0.000000010 -0.000000045 -0.000000725 12 6 -0.000000032 -0.000000506 0.000000602 13 6 0.000000087 0.000000213 -0.000000100 14 6 0.000000129 0.000000482 -0.000001207 15 6 0.000000119 0.000000259 -0.000000570 16 6 -0.000000066 -0.000000576 0.000000111 17 6 -0.000000235 0.000000750 -0.000000010 18 6 -0.000000044 -0.000000834 -0.000000982 19 6 0.000000127 -0.000000347 -0.000000088 20 6 -0.000000163 0.000000860 0.000000229 21 6 0.000000014 -0.000000641 0.000002125 22 6 0.000000262 -0.000000372 -0.000000667 23 6 -0.000000108 0.000000376 -0.000000339 24 6 0.000000056 -0.000000174 -0.000000558 25 6 0.000000691 0.000000567 0.000003090 26 6 0.000000081 -0.000000439 -0.000000612 27 6 -0.000000092 0.000000590 -0.000000283 28 6 0.000000120 -0.000000121 -0.000000422 29 6 -0.000000178 0.000000995 -0.000000160 30 6 -0.000000048 0.000000648 -0.000000323 31 6 -0.000000225 0.000000914 -0.000000091 32 1 0.000000085 -0.000000682 -0.000000940 33 1 -0.000000027 -0.000000585 0.000000593 34 1 0.000000081 -0.000001140 0.000000473 35 1 -0.000000030 0.000000916 -0.000001039 36 1 -0.000000007 0.000000678 -0.000001226 37 1 0.000000096 0.000000334 -0.000001753 38 1 -0.000000136 0.000000647 0.000000838 39 1 -0.000000175 0.000001174 0.000000311 40 1 0.000000091 -0.000000809 -0.000000279 41 1 -0.000000197 0.000001407 0.000000279 42 1 0.000000008 -0.000001421 0.000001651 43 1 0.000000266 -0.000001467 -0.000000836 44 1 -0.000000295 0.000000372 0.000002640 45 1 0.000000211 -0.000000939 -0.000000853 46 1 -0.000000034 0.000000876 -0.000000175 47 1 0.000000120 -0.000000336 -0.000000601 48 1 -0.000000200 0.000001529 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000116 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= 5.00D-11 DEPred=-3.06D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.76770537D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58414385D-03 Quartic linear search produced a step of -0.81402. Iteration 1 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 -0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 -0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49972 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63703 R25 2.63990 0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 -0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 -0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59568 -0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62168 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 -0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 0.00000 0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 -0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 -0.00000 0.00000 -0.00000 2.05002 R49 2.64881 0.00000 -0.00000 0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 -0.00000 -0.00000 -0.00000 1.95853 A7 1.79238 -0.00000 -0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 -0.00000 -0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 0.00000 -0.00000 0.00000 0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 -0.00000 0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94432 A26 1.90721 -0.00000 0.00000 -0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 -0.00000 -0.00000 1.93116 A32 1.92076 -0.00000 -0.00000 -0.00000 -0.00000 1.92075 A33 1.90040 0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 -0.00000 -0.00000 -0.00000 2.10954 A38 2.19181 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 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A58 2.10711 0.00000 -0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 0.00000 -0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 -0.00000 -0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 0.00000 0.00000 -0.00000 0.00000 2.00376 A67 2.12258 -0.00000 -0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07290 -0.00000 -0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 -0.00000 -0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 -0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 -0.00000 0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 -0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 0.00000 0.00000 -0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.604274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743399 -1.730840 2.573106 2 9 0 -3.567903 -1.090218 1.752941 3 9 0 -7.014371 -1.105389 -1.411705 4 8 0 -0.869925 0.259085 -1.274057 5 7 0 -2.106266 2.040710 0.703458 6 7 0 1.543489 -1.027874 0.242229 7 7 0 -1.797427 2.734054 -0.414122 8 7 0 -3.462354 3.760879 0.708591 9 7 0 8.630828 0.988295 -1.660655 10 6 0 -1.555181 -0.221035 -0.146523 11 6 0 -0.890268 -1.575002 0.260673 12 6 0 -1.417022 0.802568 1.005350 13 6 0 -3.035688 -0.462145 -0.472676 14 6 0 -0.804293 -2.529831 -0.933132 15 6 0 0.472507 -1.397093 0.874941 16 6 0 -3.968319 -0.881641 0.476804 17 6 0 -3.517392 -0.273638 -1.770352 18 6 0 2.644701 -0.978665 1.067311 19 6 0 -5.305816 -1.104407 0.193808 20 6 0 -4.851200 -0.484624 -2.105975 21 6 0 -3.101019 2.664962 1.355261 22 6 0 2.396616 -1.327635 2.372451 23 6 0 -5.725552 -0.896805 -1.112111 24 6 0 3.938112 -0.566812 0.502330 25 6 0 -2.640787 3.753587 -0.366410 26 6 0 5.121890 -0.608945 1.254174 27 6 0 3.997742 -0.117107 -0.824967 28 6 0 6.328492 -0.209872 0.703482 29 6 0 5.199904 0.283651 -1.386340 30 6 0 6.375412 0.240891 -0.624045 31 6 0 7.618739 0.652905 -1.196204 32 1 0 -1.537164 -2.017081 1.025070 33 1 0 -0.355806 1.022680 1.147637 34 1 0 -1.831586 0.413281 1.935247 35 1 0 -0.144043 -2.117053 -1.697077 36 1 0 -1.793275 -2.690979 -1.369787 37 1 0 -0.407357 -3.496486 -0.612099 38 1 0 -1.048422 1.217761 -1.335605 39 1 0 -2.809569 0.040297 -2.529207 40 1 0 -5.992640 -1.427999 0.966638 41 1 0 -5.212752 -0.335072 -3.117027 42 1 0 -3.517862 2.295191 2.281818 43 1 0 3.079457 -1.364673 3.209097 44 1 0 -2.653804 4.514876 -1.134234 45 1 0 5.107734 -0.963748 2.279594 46 1 0 3.082833 -0.086540 -1.406088 47 1 0 7.238740 -0.247332 1.292453 48 1 0 5.236066 0.631683 -2.413289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435131 0.000000 3 F 8.743735 4.679034 0.000000 4 O 4.622042 4.273456 6.295630 0.000000 5 N 5.083381 3.611165 6.201722 2.934841 0.000000 6 N 2.562673 5.330335 8.716563 3.127291 4.790580 7 N 5.942609 4.738755 6.553854 2.779428 1.350959 8 N 7.164060 4.963361 6.386944 4.786872 2.190430 9 N 9.355745 12.836740 15.786632 9.536535 11.044537 10 C 3.867734 2.900775 5.673229 1.404074 2.478236 11 C 2.835578 3.103484 6.365691 2.391586 3.840324 12 C 3.680141 2.961051 6.388487 2.406322 1.448858 13 C 5.016760 2.372994 4.138291 2.419280 2.917431 14 C 3.915028 4.114002 6.389298 2.810443 5.026271 15 C 1.751723 4.146079 7.833721 3.027085 4.300926 16 C 5.226463 1.353648 3.590955 3.737221 3.472571 17 C 6.256469 3.617036 3.612382 2.745758 3.669771 18 C 2.539318 6.251318 9.972926 4.400752 5.640984 19 C 6.530428 2.334832 2.344533 4.867327 4.515377 20 C 7.399080 4.111549 2.355137 4.134700 4.669570 21 C 5.965381 3.804932 6.098030 4.204681 1.343158 22 C 1.713465 6.001303 10.145733 5.146356 5.865767 23 C 7.491580 3.591850 1.339521 4.993939 5.002452 24 C 3.981114 7.627466 11.131509 5.191808 6.585904 25 C 7.083249 5.367835 6.620463 4.021358 2.089086 26 C 4.708441 8.717390 12.435521 6.561041 7.718173 27 C 4.974111 8.051803 11.071928 4.902793 6.652155 28 C 6.082935 9.990746 13.539127 7.479825 8.729848 29 C 6.292521 9.413662 12.293030 6.070917 7.799655 30 C 6.769717 10.309773 13.480325 7.274459 8.771571 31 C 8.195135 11.699440 14.739944 8.498151 10.005520 32 H 2.771158 2.347929 6.063733 3.303350 4.110107 33 H 3.289694 3.892082 7.444152 2.590752 2.073111 34 H 3.410962 2.304027 6.353716 3.353833 2.059437 35 H 4.378491 4.967880 6.950274 2.520294 5.186509 36 H 4.785706 3.932324 5.456711 3.092671 5.175441 37 H 3.819329 4.623049 7.071728 3.841414 5.939488 38 H 5.213722 4.605830 6.402762 0.977092 2.440094 39 H 6.464836 4.493321 4.499086 2.320666 3.866059 40 H 6.931571 2.571327 2.608548 5.840306 5.215852 41 H 8.354731 5.195418 2.597565 4.754967 5.467239 42 H 5.869593 3.426837 6.118140 4.878682 2.132741 43 H 2.448618 6.810515 11.104252 6.191355 6.690784 44 H 8.018374 6.370905 7.118913 4.616658 3.130240 45 H 4.440945 8.692527 12.672457 7.060889 7.971998 46 H 4.900067 7.430957 10.148479 3.970036 5.991838 47 H 6.784565 10.849241 14.532718 8.520203 9.639044 48 H 7.115456 9.891020 12.413452 6.222523 8.099957 6 7 8 9 10 6 N 0.000000 7 N 5.073916 0.000000 8 N 6.943207 2.255401 0.000000 9 N 7.610274 10.646597 12.631136 0.000000 10 C 3.225504 2.977053 4.497129 10.368696 0.000000 11 C 2.494567 4.454913 5.940361 10.045559 1.562416 12 C 3.563355 2.426982 3.608747 10.397181 1.547147 13 C 4.669047 3.428179 4.405834 11.816204 1.535061 14 C 3.024803 5.381837 7.023786 10.095941 2.552082 15 C 1.297555 4.886784 6.489644 8.870035 2.556956 16 C 5.518736 4.310426 4.675759 12.915259 2.578405 17 C 5.498352 3.720732 4.735559 12.214080 2.547520 18 C 1.376898 5.975904 7.738739 6.866182 4.436936 19 C 6.849904 5.235662 5.228228 14.214376 3.868260 20 C 6.833830 4.748450 5.279676 13.569557 3.843523 21 C 6.037163 2.198828 1.322792 12.228786 3.601938 22 C 2.314201 6.469335 7.936556 7.777845 4.815235 23 C 7.395295 5.394487 5.489176 14.490002 4.333708 24 C 2.452437 6.680719 8.575451 5.396151 5.542278 25 C 6.382866 1.324002 1.353016 11.677809 4.126077 26 C 3.742257 7.863574 9.647915 4.833224 6.833425 27 C 2.826970 6.471622 8.546555 4.835884 5.595180 28 C 4.876282 8.714717 10.565394 3.510769 7.929371 29 C 4.212090 7.477454 9.566324 3.513262 6.886438 30 C 5.070273 8.547235 10.533179 2.592311 7.958373 31 C 6.465506 9.675072 11.665263 1.162981 9.275042 32 H 3.328933 4.971146 6.098470 10.937709 2.144466 33 H 2.938003 2.728765 4.164269 9.415268 2.158745 34 H 4.041580 3.302527 3.920524 11.078053 2.193746 35 H 2.791950 5.283265 7.165788 9.308215 2.826731 36 H 4.061835 5.508565 6.980827 11.058191 2.766529 37 H 3.260325 6.386792 7.984145 10.144039 3.501833 38 H 3.774976 1.925951 4.058726 9.687425 1.934129 39 H 5.269816 3.571322 4.975158 11.512417 2.705359 40 H 7.581432 6.068689 5.778702 15.052806 4.731483 41 H 7.577030 5.328197 5.871632 13.982741 4.713250 42 H 6.389050 3.228093 2.150898 12.839071 4.010031 43 H 3.357817 7.328798 8.678658 7.750398 5.835063 44 H 7.087594 2.103157 2.149015 11.834559 4.960987 45 H 4.105948 8.283181 9.911435 5.634557 7.129663 46 H 2.443898 5.723346 7.881242 5.656883 4.807886 47 H 5.843637 9.667128 11.442030 3.490778 8.910914 48 H 4.841593 7.608328 9.757075 3.495431 7.210159 11 12 13 14 15 11 C 0.000000 12 C 2.546538 0.000000 13 C 2.525684 2.530641 0.000000 14 C 1.531097 3.903592 3.076762 0.000000 15 C 1.505368 2.902729 3.872678 2.486452 0.000000 16 C 3.162573 3.102425 1.395454 3.836080 4.488334 17 C 3.566566 3.643390 1.396973 3.626603 4.917217 18 C 3.674546 4.435564 5.908060 4.278253 2.220476 19 C 4.441059 4.406572 2.451568 4.854435 5.825687 20 C 4.741195 4.809447 2.442182 4.683576 6.169305 21 C 4.905390 2.535113 3.622765 6.123526 5.431491 22 C 3.914639 4.577178 6.193040 4.755836 2.439170 23 C 5.071929 5.092636 2.798781 5.188217 6.527987 24 C 4.938431 5.550288 7.042406 5.329578 3.583102 25 C 5.643706 3.476757 4.235521 6.570786 6.145166 26 C 6.169793 6.694151 8.339643 6.602557 4.730936 27 C 5.215046 5.789260 7.050695 5.375172 4.117685 28 C 7.360037 7.817234 9.441126 7.677066 5.977579 29 C 6.577038 7.055010 8.319614 6.646161 5.503324 30 C 7.541239 7.980754 9.438537 7.701987 6.306682 31 C 8.915675 9.301302 10.737022 9.008135 7.717562 32 H 1.094629 2.822276 2.628049 2.152805 2.108483 33 H 2.796482 1.093103 3.465817 4.141386 2.572114 34 H 2.764697 1.090007 2.830959 4.236134 3.116175 35 H 2.164129 4.177053 3.549576 1.090838 2.741123 36 H 2.172377 4.241192 2.704828 1.093033 3.441905 37 H 2.164955 4.702917 4.016812 1.093180 2.718989 38 H 3.220659 2.405893 2.741525 3.777039 3.746626 39 H 3.751844 3.874705 2.129060 3.629620 4.942301 40 H 5.153077 5.090502 3.427545 5.634013 6.465872 41 H 5.624070 5.718023 3.427586 5.387103 7.027509 42 H 5.095849 2.875903 3.927166 6.401578 5.615631 43 H 4.949360 5.456351 7.194791 5.796479 3.499360 44 H 6.491721 4.459672 5.035299 7.286221 6.982978 45 H 6.358120 6.878663 8.610570 6.908421 4.862732 46 H 4.558414 5.182108 6.200697 4.615529 3.706001 47 H 8.301087 8.723929 10.427161 8.651786 6.875912 48 H 7.039282 7.481970 8.566467 6.976530 6.133505 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640041 6.820614 0.000000 19 C 1.385139 2.783265 7.999346 0.000000 20 C 2.758233 1.391475 8.154897 2.424832 0.000000 21 C 3.755302 4.310243 6.809717 4.518655 4.996317 22 C 6.656184 7.297205 1.373578 8.007732 8.561413 23 C 2.369124 2.386963 8.649724 1.387337 1.386417 24 C 7.912738 7.799716 1.470286 9.264686 9.168534 25 C 4.894762 4.354082 7.237828 5.569231 5.086693 26 C 9.127462 9.159551 2.511588 10.493184 10.524665 27 C 8.107851 7.575981 2.480669 9.411103 8.948733 28 C 10.321191 10.152110 3.780705 11.679772 11.530570 29 C 9.427912 8.743528 3.760706 10.714184 10.106078 30 C 10.462539 9.972278 4.273898 11.786849 11.347215 31 C 11.807358 11.189349 5.703208 13.117332 12.554721 32 H 2.738674 3.843863 4.309070 3.965692 4.809855 33 H 4.138443 4.493409 3.607614 5.471461 5.750349 34 H 2.893010 4.128590 4.767386 4.172081 5.124039 35 H 4.569146 3.844871 4.088381 5.589705 4.998935 36 H 3.378523 2.996092 5.344819 4.159326 3.841989 37 H 4.550118 4.626079 4.298243 5.510574 5.572317 38 H 4.027172 2.917034 4.923155 5.084975 4.237063 39 H 3.350937 1.084173 6.612283 3.867352 2.150099 40 H 2.153211 3.866589 8.649607 1.083376 3.410834 41 H 3.842262 2.166000 8.925384 3.400319 1.084118 42 H 3.681474 4.797808 7.083103 4.371937 5.362638 43 H 7.574292 8.336887 2.219293 8.914736 9.587481 44 H 5.783233 4.907168 7.943547 6.353991 5.546875 45 H 9.253731 9.553591 2.745247 10.621314 10.892343 46 H 7.341405 6.612916 2.665624 8.600300 7.974785 47 H 11.254590 11.183730 4.657331 12.621707 12.560743 48 H 9.765423 8.823604 4.628496 10.997374 10.153497 21 22 23 24 25 21 C 0.000000 22 C 6.870189 0.000000 23 C 5.065796 8.848582 0.000000 24 C 7.792383 2.540160 9.803149 0.000000 25 C 2.088318 7.661305 5.630097 7.918489 0.000000 26 C 8.851267 3.032190 11.106267 1.402988 9.050808 27 C 7.930051 3.775243 9.758731 1.402679 7.698221 28 C 9.879533 4.415258 12.209350 2.425239 9.864159 29 C 9.060483 4.958142 10.992464 2.425383 8.634648 30 C 9.979806 5.222076 12.164123 2.803843 9.679734 31 C 11.201409 6.627851 13.434239 4.233172 10.749914 32 H 4.947342 4.214901 4.833752 5.688162 6.037782 33 H 3.205681 3.820991 6.133927 4.623921 3.869280 34 H 2.649135 4.593432 5.115241 6.025218 4.136433 35 H 6.397511 4.862014 5.743208 4.889236 6.516811 36 H 6.149975 5.780850 4.329926 6.392629 6.577041 37 H 7.006409 4.633974 5.940669 5.357989 7.590265 38 H 3.680803 5.665422 5.137790 5.606089 3.147282 39 H 4.697117 7.280236 3.374801 7.422263 4.300547 40 H 5.026413 8.506821 2.162105 9.978831 6.313539 41 H 5.784547 9.435149 2.144341 9.843362 5.558600 42 H 1.081200 6.936435 5.155724 8.182248 3.147902 43 H 7.607428 1.080565 9.819365 2.949654 8.467705 44 H 3.133651 8.481656 6.222734 8.482644 1.081334 45 H 9.022503 2.737005 11.352014 2.164311 9.449559 46 H 7.309983 4.035910 8.850458 2.145745 6.970462 47 H 10.742254 5.077363 13.201387 3.408886 10.787225 48 H 9.372470 5.899552 11.143896 3.409092 8.716697 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810164 6.137403 8.077002 7.516405 8.392072 33 H 5.716529 4.913620 6.811483 6.150863 7.004238 34 H 7.061135 6.471565 8.276015 7.777634 8.598517 35 H 6.222083 4.681318 7.161964 5.866661 7.015311 36 H 7.683719 6.360622 8.741706 7.599555 8.710880 37 H 6.511025 5.556114 7.609484 6.806634 7.744294 38 H 6.936610 5.244654 7.785555 6.317968 7.521563 39 H 8.811556 7.019165 9.696237 8.094258 9.382630 40 H 11.148377 10.234061 12.383997 11.564571 12.581104 41 H 11.224404 9.493906 12.157807 10.573623 11.867276 42 H 9.172533 8.482664 10.281885 9.669597 10.513850 43 H 2.926496 4.321266 4.262382 5.322716 5.304161 44 H 9.613503 8.111348 10.314168 8.924547 10.002698 45 H 1.085160 3.403995 2.131363 3.873445 3.389584 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408207 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320078 3.263553 0.000000 34 H 9.958516 2.611850 1.780343 0.000000 35 H 8.257380 3.059553 4.242071 4.737527 0.000000 36 H 9.989880 2.501014 4.711157 4.534440 1.776647 37 H 9.054107 2.478997 4.849968 4.878900 1.774640 38 H 8.686667 4.034335 2.585395 3.458180 3.474125 39 H 10.530992 4.299384 4.528268 4.585512 3.528686 40 H 13.938353 4.494630 6.149186 4.652192 6.463456 41 H 13.012027 5.787580 6.604603 6.125177 5.557295 42 H 11.782089 4.908999 3.592248 2.550534 6.832434 43 H 6.639456 5.148670 4.663701 5.376073 5.918410 44 H 10.974689 6.969644 4.762683 5.188529 7.113239 45 H 4.582563 6.843830 5.922625 7.083003 6.687689 46 H 4.600573 5.566138 4.424491 5.963711 3.823662 47 H 2.673619 8.956561 7.701365 9.117039 8.181603 48 H 2.675608 8.044558 6.640941 8.301154 6.083920 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979223 4.812332 0.000000 39 H 3.136395 4.685590 2.431613 0.000000 40 H 4.968769 6.161691 6.061820 4.950633 0.000000 41 H 4.505105 6.273836 4.788152 2.502344 4.298725 42 H 6.416409 7.182862 4.510514 5.360241 4.660083 43 H 6.816801 5.595001 6.660531 8.341624 9.345351 44 H 7.260877 8.336729 3.672706 4.689570 7.132969 45 H 7.995325 6.722565 7.465045 9.317529 11.187389 46 H 5.528187 4.943640 4.332833 5.999824 9.475946 47 H 9.728115 8.523328 8.816475 10.754362 13.287947 48 H 7.844782 7.220408 6.403099 8.068172 11.905882 41 42 43 44 45 41 H 0.000000 42 H 6.240069 0.000000 43 H 10.480490 7.601255 0.000000 44 H 5.831096 4.164493 9.289989 0.000000 45 H 11.663241 9.220715 2.266853 10.095098 0.000000 46 H 8.473832 7.927324 4.788900 7.359071 4.295808 47 H 13.209499 11.097195 4.713980 11.244102 2.455379 48 H 10.517018 10.071868 6.344101 8.886237 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740815 0.0626770 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5711679317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000000 -0.000000 0.000003 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000003 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000388 -0.000001516 -0.000000765 2 9 0.000000240 -0.000001139 -0.000000046 3 9 -0.000000078 0.000000425 -0.000000114 4 8 -0.000000068 0.000000587 0.000000428 5 7 -0.000000045 -0.000000055 0.000001199 6 7 -0.000000188 -0.000000625 -0.000000448 7 7 -0.000000174 0.000000081 0.000001619 8 7 -0.000000302 -0.000000882 0.000002406 9 7 -0.000000309 0.000001186 0.000000044 10 6 -0.000000095 -0.000000009 -0.000000059 11 6 0.000000161 -0.000000265 -0.000000817 12 6 0.000000037 -0.000000751 0.000000531 13 6 0.000000055 0.000000016 0.000000288 14 6 -0.000000073 0.000000656 -0.000001130 15 6 0.000000146 -0.000000032 -0.000001112 16 6 0.000000289 -0.000000337 -0.000000557 17 6 -0.000000194 0.000000812 0.000000064 18 6 0.000000460 -0.000000323 -0.000000530 19 6 -0.000000320 -0.000000382 -0.000000475 20 6 -0.000000027 0.000000907 0.000000063 21 6 -0.000000220 -0.000000683 0.000001668 22 6 0.000000042 -0.000000978 -0.000000911 23 6 0.000000019 0.000000236 0.000000397 24 6 0.000000002 -0.000000170 -0.000000570 25 6 0.000000198 -0.000000078 0.000002258 26 6 0.000000012 -0.000000436 -0.000000747 27 6 -0.000000050 0.000000617 -0.000000128 28 6 0.000000030 -0.000000079 -0.000000666 29 6 -0.000000186 0.000000983 -0.000000178 30 6 -0.000000168 0.000000502 -0.000000046 31 6 0.000000246 0.000001182 -0.000000349 32 1 0.000000191 -0.000000722 -0.000000888 33 1 0.000000007 -0.000000626 0.000000560 34 1 0.000000098 -0.000001044 0.000000470 35 1 -0.000000042 0.000000880 -0.000001083 36 1 0.000000007 0.000000591 -0.000001269 37 1 0.000000186 0.000000257 -0.000001839 38 1 -0.000000154 0.000000761 0.000000691 39 1 -0.000000222 0.000001218 0.000000245 40 1 0.000000220 -0.000000790 -0.000000250 41 1 -0.000000188 0.000001415 0.000000249 42 1 0.000000063 -0.000001398 0.000001559 43 1 0.000000300 -0.000001552 -0.000000861 44 1 -0.000000357 0.000000497 0.000002674 45 1 0.000000229 -0.000001016 -0.000000777 46 1 -0.000000107 0.000000912 -0.000000239 47 1 0.000000117 -0.000000376 -0.000000576 48 1 -0.000000176 0.000001541 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002674 RMS 0.000000736 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 0.000000080 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= -3.64D-12 DEPred=-2.60D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.02025947D-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: 0.27281 0.72719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 -0.00000 0.00000 2.53133 R5 2.65331 -0.00000 -0.00000 0.00000 -0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 -0.00000 -0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 0.00000 -0.00000 0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 -0.00000 -0.00000 2.50200 R13 2.49972 -0.00000 -0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 -0.00000 0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 -0.00000 0.00000 -0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63703 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 -0.00000 0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13972 D115 3.14027 0.00000 0.00000 -0.00000 0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 -0.00000 -0.00000 0.00000 -0.00000 3.13684 D120 -0.00320 0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 -0.00000 0.00000 0.00180 D122 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 -0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.379729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743405 -1.730776 2.573128 2 9 0 -3.567913 -1.090227 1.752934 3 9 0 -7.014351 -1.105417 -1.411746 4 8 0 -0.869916 0.259112 -1.274030 5 7 0 -2.106299 2.040716 0.703476 6 7 0 1.543501 -1.027878 0.242232 7 7 0 -1.797455 2.734068 -0.414097 8 7 0 -3.462423 3.760856 0.708589 9 7 0 8.630849 0.988227 -1.660687 10 6 0 -1.555181 -0.221020 -0.146507 11 6 0 -0.890260 -1.574984 0.260688 12 6 0 -1.417044 0.802581 1.005371 13 6 0 -3.035683 -0.462141 -0.472676 14 6 0 -0.804283 -2.529809 -0.933118 15 6 0 0.472515 -1.397067 0.874954 16 6 0 -3.968319 -0.881649 0.476793 17 6 0 -3.517376 -0.273633 -1.770356 18 6 0 2.644711 -0.978649 1.067315 19 6 0 -5.305812 -1.104426 0.193784 20 6 0 -4.851178 -0.484630 -2.105992 21 6 0 -3.101078 2.664946 1.355264 22 6 0 2.396620 -1.327570 2.372466 23 6 0 -5.725537 -0.896823 -1.112138 24 6 0 3.938125 -0.566818 0.502324 25 6 0 -2.640832 3.753587 -0.366394 26 6 0 5.121910 -0.608988 1.254154 27 6 0 3.997749 -0.117094 -0.824966 28 6 0 6.328514 -0.209932 0.703455 29 6 0 5.199913 0.283649 -1.386346 30 6 0 6.375429 0.240853 -0.624064 31 6 0 7.618758 0.652851 -1.196230 32 1 0 -1.537153 -2.017067 1.025086 33 1 0 -0.355832 1.022706 1.147667 34 1 0 -1.831611 0.413288 1.935265 35 1 0 -0.144045 -2.117022 -1.697069 36 1 0 -1.793266 -2.690971 -1.369765 37 1 0 -0.407331 -3.496459 -0.612091 38 1 0 -1.048423 1.217786 -1.335578 39 1 0 -2.809548 0.040311 -2.529204 40 1 0 -5.992639 -1.428026 0.966607 41 1 0 -5.212723 -0.335077 -3.117047 42 1 0 -3.517930 2.295163 2.281811 43 1 0 3.079459 -1.364577 3.209116 44 1 0 -2.653850 4.514878 -1.134215 45 1 0 5.107758 -0.963813 2.279567 46 1 0 3.082835 -0.086498 -1.406077 47 1 0 7.238768 -0.247422 1.292415 48 1 0 5.236071 0.631698 -2.413290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622022 4.273454 6.295632 0.000000 5 N 5.083362 3.611161 6.201716 2.934840 0.000000 6 N 2.562673 5.330352 8.716564 3.127296 4.790622 7 N 5.942585 4.738753 6.553850 2.779428 1.350959 8 N 7.164044 4.963346 6.386910 4.786866 2.190429 9 N 9.355745 12.836767 15.786628 9.536544 11.044608 10 C 3.867722 2.900773 5.673228 1.404074 2.478235 11 C 2.835580 3.103483 6.365690 2.391585 3.840325 12 C 3.680122 2.961049 6.388486 2.406321 1.448858 13 C 5.016758 2.372994 4.138292 2.419280 2.917427 14 C 3.915042 4.113991 6.389282 2.810446 5.026270 15 C 1.751724 4.146089 7.833723 3.027075 4.300935 16 C 5.226469 1.353649 3.590956 3.737221 3.472567 17 C 6.256466 3.617036 3.612381 2.745760 3.669767 18 C 2.539318 6.251337 9.972928 4.400745 5.641014 19 C 6.530437 2.334833 2.344533 4.867328 4.515372 20 C 7.399081 4.111548 2.355137 4.134702 4.669566 21 C 5.965368 3.804918 6.098006 4.204677 1.343159 22 C 1.713465 6.001317 10.145738 5.146334 5.865762 23 C 7.491587 3.591850 1.339521 4.993941 5.002447 24 C 3.981113 7.627489 11.131508 5.191806 6.585951 25 C 7.083226 5.367827 6.620449 4.021356 2.089085 26 C 4.708440 8.717419 12.435526 6.561044 7.718237 27 C 4.974110 8.051820 11.071921 4.902791 6.652194 28 C 6.082935 9.990776 13.539129 7.479830 8.729920 29 C 6.292520 9.413681 12.293023 6.070918 7.799704 30 C 6.769716 10.309798 13.480322 7.274463 8.771635 31 C 8.195135 11.699466 14.739940 8.498158 10.005589 32 H 2.771163 2.347931 6.063741 3.303351 4.110105 33 H 3.289670 3.892082 7.444151 2.590748 2.073110 34 H 3.410951 2.304029 6.353719 3.353834 2.059436 35 H 4.378508 4.967866 6.950241 2.520290 5.186505 36 H 4.785716 3.932301 5.456690 3.092689 5.175440 37 H 3.819351 4.623048 7.071722 3.841414 5.939488 38 H 5.213698 4.605829 6.402763 0.977092 2.440094 39 H 6.464829 4.493321 4.499085 2.320669 3.866057 40 H 6.931584 2.571326 2.608550 5.840306 5.215846 41 H 8.354731 5.195418 2.597564 4.754970 5.467235 42 H 5.869585 3.426818 6.118110 4.878677 2.132742 43 H 2.448618 6.810528 11.104257 6.191327 6.690766 44 H 8.018350 6.370898 7.118897 4.616656 3.130239 45 H 4.440945 8.692559 12.672465 7.060891 7.972068 46 H 4.900067 7.430967 10.148467 3.970028 5.991858 47 H 6.784564 10.849274 14.532723 8.520210 9.639124 48 H 7.115455 9.891035 12.413440 6.222525 8.099998 6 7 8 9 10 6 N 0.000000 7 N 5.073952 0.000000 8 N 6.943252 2.255402 0.000000 9 N 7.610276 10.646665 12.631238 0.000000 10 C 3.225519 2.977053 4.497121 10.368715 0.000000 11 C 2.494566 4.454914 5.940356 10.045560 1.562417 12 C 3.563396 2.426982 3.608746 10.397235 1.547147 13 C 4.669055 3.428176 4.405815 11.816214 1.535060 14 C 3.024787 5.381838 7.023773 10.095923 2.552081 15 C 1.297555 4.886788 6.489653 8.870036 2.556956 16 C 5.518746 4.310423 4.675737 12.915274 2.578404 17 C 5.498351 3.720730 4.735535 12.214078 2.547520 18 C 1.376899 5.975925 7.738778 6.866182 4.436943 19 C 6.849912 5.235658 5.228200 14.214387 3.868260 20 C 6.833828 4.748447 5.279646 13.569550 3.843523 21 C 6.037210 2.198828 1.322792 12.228878 3.601931 22 C 2.314201 6.469320 7.936559 7.777844 4.815228 23 C 7.395296 5.394484 5.489144 14.490002 4.333708 24 C 2.452437 6.680760 8.575513 5.396151 5.542289 25 C 6.382905 1.324001 1.353016 11.677894 4.126074 26 C 3.742254 7.863631 9.648003 4.833224 6.833441 27 C 2.826973 6.471656 8.546605 4.835885 5.595189 28 C 4.876281 8.714783 10.565493 3.510769 7.929389 29 C 4.212093 7.477499 9.566389 3.513263 6.886450 30 C 5.070274 8.547294 10.533267 2.592311 7.958390 31 C 6.465507 9.675137 11.665360 1.162981 9.275060 32 H 3.328932 4.971146 6.098462 10.937708 2.144468 33 H 2.938056 2.728762 4.164272 9.415332 2.158745 34 H 4.041621 3.302527 3.920522 11.078109 2.193749 35 H 2.791941 5.283261 7.165771 9.308205 2.826724 36 H 4.061825 5.508571 6.980810 11.058179 2.766532 37 H 3.260292 6.386792 7.984135 10.143997 3.501833 38 H 3.774992 1.925951 4.058722 9.687451 1.934130 39 H 5.269812 3.571321 4.975138 11.512409 2.705360 40 H 7.581441 6.068685 5.778674 15.052819 4.731482 41 H 7.577024 5.328193 5.871602 13.982725 4.713250 42 H 6.389098 3.228094 2.150899 12.839167 4.010023 43 H 3.357817 7.328769 8.678648 7.750394 5.835051 44 H 7.087631 2.103157 2.149015 11.834648 4.960985 45 H 4.105943 8.283243 9.911532 5.634558 7.129680 46 H 2.443905 5.723360 7.881266 5.656883 4.807890 47 H 5.843635 9.667202 11.442143 3.490778 8.910934 48 H 4.841597 7.608365 9.757129 3.495432 7.210169 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076752 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488340 17 C 3.566565 3.643390 1.396974 3.626592 4.917214 18 C 3.674546 4.435592 5.908064 4.278247 2.220476 19 C 4.441058 4.406571 2.451568 4.854419 5.825692 20 C 4.741194 4.809446 2.442182 4.683562 6.169302 21 C 4.905386 2.535113 3.622750 6.123515 5.431502 22 C 3.914640 4.577175 6.193038 4.755844 2.439171 23 C 5.071928 5.092635 2.798781 5.188201 6.527988 24 C 4.938430 5.550328 7.042412 5.329566 3.583102 25 C 5.643705 3.476756 4.235513 6.570781 6.145170 26 C 6.169791 6.694202 8.339654 6.602536 4.730934 27 C 5.215048 5.789294 7.050697 5.375166 4.117686 28 C 7.360035 7.817289 9.441138 7.677044 5.977578 29 C 6.577040 7.055050 8.319618 6.646153 5.503325 30 C 7.541239 7.980804 9.438545 7.701971 6.306682 31 C 8.915675 9.301355 10.737032 9.008118 7.717562 32 H 1.094629 2.822275 2.628056 2.152804 2.108484 33 H 2.796487 1.093103 3.465816 4.141394 2.572127 34 H 2.764702 1.090007 2.830962 4.236136 3.116190 35 H 2.164128 4.177055 3.549554 1.090838 2.741128 36 H 2.172377 4.241193 2.704819 1.093033 3.441905 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741525 3.777042 3.746620 39 H 3.751845 3.874706 2.129061 3.629614 4.942296 40 H 5.153075 5.090500 3.427544 5.633996 6.465878 41 H 5.624068 5.718022 3.427586 5.387089 7.027505 42 H 5.095844 2.875904 3.927148 6.401563 5.615645 43 H 4.949361 5.456337 7.194786 5.796493 3.499361 44 H 6.491719 4.459671 5.035290 7.286217 6.982980 45 H 6.358115 6.878718 8.610583 6.908395 4.862728 46 H 4.558419 5.182128 6.200694 4.615534 3.706004 47 H 8.301083 8.723989 10.427176 8.651761 6.875910 48 H 7.039285 7.482004 8.566468 6.976526 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820611 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755284 4.310226 6.809757 4.518634 4.996296 22 C 6.656191 7.297199 1.373577 8.007741 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912751 7.799713 1.470285 9.264696 9.168529 25 C 4.894753 4.354072 7.237855 5.569220 5.086680 26 C 9.127480 9.159551 2.511588 10.493199 10.524663 27 C 8.107858 7.575973 2.480669 9.411106 8.948722 28 C 10.321209 10.152111 3.780704 11.679787 11.530567 29 C 9.427921 8.743521 3.760706 10.714188 10.106067 30 C 10.462553 9.972275 4.273898 11.786859 11.347209 31 C 11.807373 11.189347 5.703208 13.117343 12.554714 32 H 2.738680 3.843870 4.309070 3.965698 4.809862 33 H 4.138442 4.493407 3.607650 5.471461 5.750348 34 H 2.893013 4.128594 4.767419 4.172084 5.124042 35 H 4.569124 3.844842 4.088383 5.589679 4.998902 36 H 3.378502 2.996089 5.344815 4.159301 3.841978 37 H 4.550114 4.626075 4.298224 5.510569 5.572310 38 H 4.027172 2.917035 4.923155 5.084976 4.237064 39 H 3.350937 1.084173 6.612274 3.867353 2.150099 40 H 2.153211 3.866590 8.649619 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681450 4.797788 7.083148 4.371908 5.362613 43 H 7.574298 8.336878 2.219293 8.914745 9.587476 44 H 5.783224 4.907157 7.943571 6.353980 5.546862 45 H 9.253751 9.553594 2.745246 10.621332 10.892344 46 H 7.341406 6.612904 2.665624 8.600298 7.974770 47 H 11.254612 11.183733 4.657330 12.621725 12.560742 48 H 9.765429 8.823595 4.628496 10.997375 10.153483 21 22 23 24 25 21 C 0.000000 22 C 6.870195 0.000000 23 C 5.065773 8.848585 0.000000 24 C 7.792444 2.540160 9.803150 0.000000 25 C 2.088318 7.661295 5.630085 7.918538 0.000000 26 C 8.851350 3.032192 11.106273 1.402987 9.050878 27 C 7.930100 3.775240 9.758726 1.402678 7.698260 28 C 9.879625 4.415258 12.209355 2.425239 9.864240 29 C 9.060544 4.958139 10.992460 2.425382 8.634700 30 C 9.979887 5.222075 12.164124 2.803843 9.679806 31 C 11.201497 6.627850 13.434239 4.233172 10.749995 32 H 4.947335 4.214904 4.833760 5.688161 6.037779 33 H 3.205686 3.820985 6.133926 4.623972 3.869278 34 H 2.649134 4.593438 5.115244 6.025261 4.136432 35 H 6.397499 4.862029 5.743177 4.889231 6.516800 36 H 6.149959 5.780857 4.329907 6.392620 6.577039 37 H 7.006402 4.633983 5.940663 5.357957 7.590261 38 H 3.680801 5.665400 5.137791 5.606100 3.147280 39 H 4.697104 7.280224 3.374801 7.422254 4.300538 40 H 5.026391 8.506833 2.162106 9.978843 6.313527 41 H 5.784526 9.435142 2.144341 9.843351 5.558587 42 H 1.081201 6.936449 5.155695 8.182314 3.147903 43 H 7.607422 1.080565 9.819368 2.949653 8.467680 44 H 3.133651 8.481643 6.222721 8.482690 1.081334 45 H 9.022595 2.737009 11.352023 2.164310 9.449635 46 H 7.310009 4.035906 8.850449 2.145745 6.970477 47 H 10.742358 5.077364 13.201394 3.408886 10.787317 48 H 9.372521 5.899548 11.143887 3.409092 8.716741 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810160 6.137405 8.076999 7.516407 8.392071 33 H 5.716592 4.913664 6.811549 6.150913 7.004298 34 H 7.061190 6.471601 8.276074 7.777675 8.598569 35 H 6.222071 4.681318 7.161951 5.866657 7.015302 36 H 7.683701 6.360622 8.741689 7.599553 8.710869 37 H 6.510980 5.556092 7.609437 6.806605 7.744254 38 H 6.936629 5.244662 7.785579 6.317982 7.521584 39 H 8.811550 7.019152 9.696231 8.094246 9.382621 40 H 11.148395 10.234067 12.384015 11.564577 12.581117 41 H 11.224396 9.493890 12.157798 10.573606 11.867262 42 H 9.172623 8.482717 10.281983 9.669662 10.513936 43 H 2.926500 4.321261 4.262383 5.322711 5.304158 44 H 9.613572 8.111385 10.314249 8.924599 10.002771 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320140 3.263552 0.000000 34 H 9.958571 2.611850 1.780344 0.000000 35 H 8.257370 3.059553 4.242082 4.737530 0.000000 36 H 9.989868 2.501009 4.711165 4.534436 1.776647 37 H 9.054065 2.479001 4.849975 4.878905 1.774639 38 H 8.686691 4.034336 2.585391 3.458181 3.474121 39 H 10.530983 4.299392 4.528267 4.585516 3.528660 40 H 13.938367 4.494635 6.149185 4.652193 6.463430 41 H 13.012012 5.787587 6.604601 6.125180 5.557261 42 H 11.782181 4.908988 3.592255 2.550533 6.832419 43 H 6.639453 5.148674 4.663681 5.376068 5.918429 44 H 10.974771 6.969641 4.762682 5.188528 7.113228 45 H 4.582564 6.843823 5.922691 7.083063 6.687672 46 H 4.600573 5.566143 4.424519 5.963734 3.823671 47 H 2.673619 8.956557 7.701437 9.117103 8.181586 48 H 2.675608 8.044561 6.640985 8.301190 6.083920 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979238 4.812332 0.000000 39 H 3.136404 4.685586 2.431615 0.000000 40 H 4.968741 6.161686 6.061819 4.950633 0.000000 41 H 4.505098 6.273829 4.788153 2.502343 4.298725 42 H 6.416385 7.182853 4.510511 5.360226 4.660052 43 H 6.816812 5.595020 6.660500 8.341609 9.345365 44 H 7.260877 8.336725 3.672705 4.689561 7.132957 45 H 7.995301 6.722513 7.465066 9.317525 11.187411 46 H 5.528197 4.943633 4.332830 5.999806 9.475946 47 H 9.728092 8.523275 8.816503 10.754358 13.287969 48 H 7.844785 7.220387 6.403111 8.068158 11.905885 41 42 43 44 45 41 H 0.000000 42 H 6.240045 0.000000 43 H 10.480482 7.601259 0.000000 44 H 5.831082 4.164493 9.289960 0.000000 45 H 11.663236 9.220815 2.266864 10.095173 0.000000 46 H 8.473812 7.927353 4.788894 7.359084 4.295808 47 H 13.209491 11.097306 4.713983 11.244195 2.455380 48 H 10.516997 10.071923 6.344095 8.886280 4.958328 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740823 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5706513286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 -0.000000053 -0.000000156 -0.000000746 2 9 0.000000079 -0.000001098 -0.000000443 3 9 -0.000000096 0.000000399 -0.000000047 4 8 -0.000000136 0.000000641 0.000000230 5 7 -0.000000152 -0.000000906 0.000001281 6 7 -0.000000084 0.000000622 -0.000000544 7 7 0.000000349 0.000000667 0.000002478 8 7 0.000000634 0.000000201 0.000002762 9 7 -0.000000174 0.000001290 -0.000000041 10 6 0.000000061 -0.000000016 0.000000133 11 6 0.000000150 -0.000000272 -0.000000644 12 6 0.000000032 -0.000000649 0.000000588 13 6 -0.000000095 0.000000067 -0.000000062 14 6 0.000000061 0.000000320 -0.000001367 15 6 0.000000265 -0.000001463 -0.000000875 16 6 0.000000082 -0.000000429 0.000000051 17 6 -0.000000052 0.000000773 0.000000238 18 6 -0.000000026 -0.000000112 -0.000000545 19 6 0.000000182 -0.000000360 -0.000000068 20 6 -0.000000144 0.000000901 0.000000122 21 6 -0.000000099 -0.000001211 0.000001299 22 6 0.000000409 -0.000002079 -0.000000980 23 6 -0.000000023 0.000000340 -0.000000094 24 6 0.000000109 0.000000037 -0.000000440 25 6 -0.000001378 -0.000000446 0.000001413 26 6 0.000000160 -0.000000475 -0.000000644 27 6 -0.000000037 0.000000668 -0.000000351 28 6 -0.000000001 -0.000000082 -0.000000411 29 6 -0.000000080 0.000000937 -0.000000213 30 6 -0.000000073 0.000000657 -0.000000337 31 6 -0.000000104 0.000000967 -0.000000129 32 1 0.000000207 -0.000000535 -0.000000900 33 1 0.000000105 -0.000000696 0.000000665 34 1 0.000000153 -0.000001178 0.000000336 35 1 -0.000000026 0.000000878 -0.000001091 36 1 0.000000050 0.000000615 -0.000001280 37 1 0.000000108 0.000000307 -0.000001795 38 1 -0.000000178 0.000000573 0.000000768 39 1 -0.000000161 0.000001233 0.000000266 40 1 0.000000112 -0.000000810 -0.000000302 41 1 -0.000000220 0.000001409 0.000000226 42 1 0.000000075 -0.000001385 0.000001445 43 1 0.000000311 -0.000001697 -0.000000944 44 1 -0.000000254 0.000000538 0.000002660 45 1 0.000000192 -0.000001015 -0.000000832 46 1 -0.000000130 0.000000875 -0.000000238 47 1 0.000000094 -0.000000361 -0.000000601 48 1 -0.000000201 0.000001516 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002762 RMS 0.000000767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000675 RMS 0.000000135 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -3.68D-11 DEPred=-4.38D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00158 0.00267 0.00333 0.00356 0.00537 Eigenvalues --- 0.00596 0.00969 0.01308 0.01451 0.01488 Eigenvalues --- 0.01800 0.01930 0.01972 0.02056 0.02063 Eigenvalues --- 0.02126 0.02132 0.02154 0.02163 0.02175 Eigenvalues --- 0.02187 0.02195 0.02202 0.02228 0.02238 Eigenvalues --- 0.02246 0.02264 0.02269 0.02296 0.02475 Eigenvalues --- 0.02488 0.02559 0.02630 0.02888 0.03882 Eigenvalues --- 0.04848 0.04925 0.05490 0.05603 0.05651 Eigenvalues --- 0.05694 0.05850 0.06196 0.06509 0.06765 Eigenvalues --- 0.06887 0.08269 0.08334 0.09347 0.12388 Eigenvalues --- 0.14622 0.14855 0.15424 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16025 Eigenvalues --- 0.16070 0.16094 0.16205 0.16938 0.17569 Eigenvalues --- 0.17812 0.18698 0.20281 0.22033 0.22251 Eigenvalues --- 0.22749 0.22929 0.23311 0.24002 0.24101 Eigenvalues --- 0.24431 0.24693 0.24900 0.24987 0.25066 Eigenvalues --- 0.25262 0.25774 0.25839 0.26447 0.27173 Eigenvalues --- 0.27368 0.28469 0.29514 0.30258 0.30963 Eigenvalues --- 0.32419 0.33102 0.33810 0.34446 0.34497 Eigenvalues --- 0.34559 0.34580 0.34805 0.35081 0.35244 Eigenvalues --- 0.35398 0.35437 0.35481 0.35529 0.35550 Eigenvalues --- 0.35587 0.35668 0.35734 0.36040 0.36096 Eigenvalues --- 0.36331 0.41422 0.42159 0.42471 0.42859 Eigenvalues --- 0.43000 0.44583 0.45015 0.45661 0.46310 Eigenvalues --- 0.46648 0.47040 0.47530 0.47601 0.47694 Eigenvalues --- 0.48407 0.49056 0.49569 0.50080 0.52792 Eigenvalues --- 0.53218 0.54673 0.55680 0.56726 0.61015 Eigenvalues --- 0.63691 0.67305 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-5.01712734D-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=F Rises=F RFO-DIIS coefs: 0.80917 0.19083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 -0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 -0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 0.00000 -0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 0.00000 2.45202 R11 2.60196 0.00000 -0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 -0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 -0.00000 -0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 -0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 -0.00000 0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 -0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 -0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 -0.00000 -0.00000 0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 -0.00000 0.00000 0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 -0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 -0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 -0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 -0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 -0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 -0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 -0.00000 -0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 -0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 -0.00000 -0.00000 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1.92850 A55 2.14415 -0.00000 -0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 -0.00000 -0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 -0.00000 0.00000 0.00000 1.92337 A58 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10711 A59 2.25269 -0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 -0.00000 0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 -0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 0.00000 -0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A66 2.00376 -0.00000 -0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 -0.00000 0.00000 0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 -0.00000 -0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 -0.00000 0.00000 0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 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D25 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D26 0.00789 0.00000 0.00000 0.00001 0.00001 0.00790 D27 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14071 D28 -0.00810 -0.00000 -0.00000 -0.00002 -0.00002 -0.00812 D29 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90783 0.00000 0.00000 -0.00000 0.00000 -0.90782 D31 1.25810 0.00000 0.00000 -0.00000 0.00000 1.25810 D32 -2.97603 -0.00000 0.00000 -0.00000 -0.00000 -2.97603 D33 -2.97807 0.00000 0.00000 -0.00000 0.00000 -2.97807 D34 -0.81214 0.00000 0.00000 0.00000 0.00000 -0.81214 D35 1.23691 -0.00000 0.00000 -0.00000 0.00000 1.23691 D36 1.18838 -0.00000 0.00000 -0.00000 0.00000 1.18838 D37 -2.92889 0.00000 0.00000 -0.00000 0.00000 -2.92888 D38 -0.87983 -0.00000 0.00000 -0.00000 0.00000 -0.87983 D39 1.16345 0.00000 -0.00000 -0.00000 -0.00000 1.16345 D40 -0.92102 -0.00000 -0.00000 -0.00000 -0.00000 -0.92102 D41 -3.02089 0.00000 -0.00000 -0.00000 -0.00000 -3.02089 D42 -3.06912 -0.00000 -0.00000 -0.00000 -0.00000 -3.06913 D43 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0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13603 -0.00000 -0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 -0.00000 -0.00000 -0.00000 0.01370 D103 0.00483 0.00000 -0.00000 0.00000 0.00000 0.00483 D104 -3.12863 0.00000 -0.00000 0.00000 0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13120 D112 -0.00659 -0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 -0.00000 -0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 -0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 -0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 0.00000 -0.00320 D121 0.00180 0.00000 -0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.371807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743397 -1.730749 2.573133 2 9 0 -3.567916 -1.090231 1.752932 3 9 0 -7.014353 -1.105418 -1.411749 4 8 0 -0.869920 0.259109 -1.274033 5 7 0 -2.106297 2.040714 0.703477 6 7 0 1.543498 -1.027867 0.242233 7 7 0 -1.797451 2.734070 -0.414092 8 7 0 -3.462411 3.760863 0.708600 9 7 0 8.630852 0.988216 -1.660690 10 6 0 -1.555183 -0.221023 -0.146509 11 6 0 -0.890260 -1.574986 0.260686 12 6 0 -1.417044 0.802577 1.005370 13 6 0 -3.035685 -0.462144 -0.472677 14 6 0 -0.804279 -2.529813 -0.933119 15 6 0 0.472513 -1.397064 0.874953 16 6 0 -3.968322 -0.881652 0.476792 17 6 0 -3.517378 -0.273634 -1.770357 18 6 0 2.644708 -0.978639 1.067316 19 6 0 -5.305814 -1.104428 0.193782 20 6 0 -4.851180 -0.484630 -2.105994 21 6 0 -3.101072 2.664946 1.355268 22 6 0 2.396619 -1.327569 2.372465 23 6 0 -5.725539 -0.896824 -1.112140 24 6 0 3.938123 -0.566810 0.502325 25 6 0 -2.640831 3.753587 -0.366391 26 6 0 5.121908 -0.608983 1.254155 27 6 0 3.997748 -0.117089 -0.824966 28 6 0 6.328513 -0.209930 0.703456 29 6 0 5.199914 0.283649 -1.386347 30 6 0 6.375429 0.240851 -0.624065 31 6 0 7.618760 0.652844 -1.196232 32 1 0 -1.537152 -2.017069 1.025085 33 1 0 -0.355831 1.022699 1.147666 34 1 0 -1.831611 0.413282 1.935262 35 1 0 -0.144041 -2.117025 -1.697069 36 1 0 -1.793261 -2.690978 -1.369767 37 1 0 -0.407325 -3.496461 -0.612089 38 1 0 -1.048427 1.217783 -1.335581 39 1 0 -2.809550 0.040311 -2.529204 40 1 0 -5.992642 -1.428029 0.966604 41 1 0 -5.212724 -0.335077 -3.117049 42 1 0 -3.517922 2.295163 2.281816 43 1 0 3.079458 -1.364582 3.209114 44 1 0 -2.653847 4.514880 -1.134210 45 1 0 5.107754 -0.963806 2.279569 46 1 0 3.082834 -0.086493 -1.406077 47 1 0 7.238766 -0.247422 1.292416 48 1 0 5.236073 0.631694 -2.413292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435134 0.000000 3 F 8.743741 4.679034 0.000000 4 O 4.622014 4.273456 6.295630 0.000000 5 N 5.083335 3.611163 6.201720 2.934841 0.000000 6 N 2.562674 5.330352 8.716563 3.127292 4.790609 7 N 5.942560 4.738757 6.553858 2.779432 1.350959 8 N 7.164014 4.963353 6.386929 4.786870 2.190430 9 N 9.355745 12.836771 15.786630 9.536549 11.044610 10 C 3.867712 2.900775 5.673229 1.404074 2.478236 11 C 2.835579 3.103486 6.365692 2.391585 3.840324 12 C 3.680099 2.961051 6.388488 2.406321 1.448859 13 C 5.016750 2.372994 4.138292 2.419280 2.917430 14 C 3.915049 4.113995 6.389288 2.810448 5.026272 15 C 1.751724 4.146090 7.833724 3.027074 4.300928 16 C 5.226462 1.353649 3.590956 3.737221 3.472570 17 C 6.256459 3.617036 3.612381 2.745758 3.669769 18 C 2.539318 6.251338 9.972928 4.400744 5.641003 19 C 6.530432 2.334832 2.344533 4.867327 4.515375 20 C 7.399076 4.111548 2.355137 4.134700 4.669569 21 C 5.965339 3.804923 6.098016 4.204678 1.343158 22 C 1.713465 6.001319 10.145739 5.146336 5.865757 23 C 7.491582 3.591850 1.339521 4.993939 5.002450 24 C 3.981114 7.627490 11.131509 5.191808 6.585944 25 C 7.083201 5.367829 6.620453 4.021357 2.089086 26 C 4.708441 8.717420 12.435526 6.561045 7.718231 27 C 4.974110 8.051822 11.071923 4.902793 6.652189 28 C 6.082935 9.990778 13.539130 7.479833 8.729915 29 C 6.292520 9.413685 12.293025 6.070922 7.799703 30 C 6.769716 10.309801 13.480324 7.274467 8.771633 31 C 8.195135 11.699470 14.739943 8.498162 10.005589 32 H 2.771162 2.347934 6.063744 3.303351 4.110104 33 H 3.289640 3.892083 7.444152 2.590750 2.073111 34 H 3.410926 2.304029 6.353719 3.353833 2.059437 35 H 4.378514 4.967870 6.950247 2.520292 5.186508 36 H 4.785722 3.932307 5.456698 3.092691 5.175445 37 H 3.819364 4.623052 7.071730 3.841416 5.939489 38 H 5.213685 4.605830 6.402760 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320666 3.866058 40 H 6.931580 2.571326 2.608550 5.840306 5.215850 41 H 8.354726 5.195418 2.597564 4.754967 5.467238 42 H 5.869555 3.426822 6.118121 4.878678 2.132741 43 H 2.448619 6.810530 11.104259 6.191331 6.690764 44 H 8.018325 6.370901 7.118904 4.616658 3.130240 45 H 4.440945 8.692559 12.672465 7.060892 7.972060 46 H 4.900067 7.430970 10.148469 3.970031 5.991854 47 H 6.784565 10.849276 14.532724 8.520213 9.639120 48 H 7.115455 9.891040 12.413443 6.222530 8.099999 6 7 8 9 10 6 N 0.000000 7 N 5.073940 0.000000 8 N 6.943238 2.255401 0.000000 9 N 7.610275 10.646666 12.631235 0.000000 10 C 3.225514 2.977056 4.497126 10.368717 0.000000 11 C 2.494566 4.454916 5.940359 10.045559 1.562417 12 C 3.563385 2.426983 3.608747 10.397237 1.547147 13 C 4.669053 3.428183 4.405825 11.816217 1.535060 14 C 3.024790 5.381843 7.023782 10.095919 2.552082 15 C 1.297555 4.886782 6.489646 8.870035 2.556953 16 C 5.518745 4.310429 4.675748 12.915278 2.578405 17 C 5.498349 3.720737 4.735548 12.214081 2.547520 18 C 1.376898 5.975914 7.738763 6.866182 4.436940 19 C 6.849911 5.235665 5.228215 14.214390 3.868260 20 C 6.833827 4.748455 5.279662 13.569553 3.843523 21 C 6.037197 2.198827 1.322792 12.228878 3.601933 22 C 2.314201 6.469314 7.936549 7.777844 4.815227 23 C 7.395296 5.394491 5.489161 14.490005 4.333708 24 C 2.452437 6.680751 8.575500 5.396151 5.542288 25 C 6.382894 1.324002 1.353016 11.677898 4.126075 26 C 3.742254 7.863623 9.647990 4.833224 6.833441 27 C 2.826973 6.471650 8.546596 4.835885 5.595190 28 C 4.876281 8.714777 10.565482 3.510770 7.929390 29 C 4.212093 7.477497 9.566383 3.513262 6.886452 30 C 5.070274 8.547291 10.533260 2.592311 7.958391 31 C 6.465507 9.675137 11.665355 1.162981 9.275063 32 H 3.328931 4.971147 6.098465 10.937707 2.144467 33 H 2.938041 2.728762 4.164271 9.415334 2.158745 34 H 4.041611 3.302527 3.920523 11.078111 2.193747 35 H 2.791943 5.283267 7.165779 9.308200 2.826726 36 H 4.061827 5.508581 6.980825 11.058175 2.766535 37 H 3.260296 6.386796 7.984142 10.143989 3.501834 38 H 3.774986 1.925955 4.058725 9.687457 1.934129 39 H 5.269810 3.571327 4.975149 11.512412 2.705359 40 H 7.581441 6.068691 5.778688 15.052823 4.731483 41 H 7.577023 5.328201 5.871618 13.982728 4.713250 42 H 6.389085 3.228092 2.150899 12.839166 4.010025 43 H 3.357817 7.328766 8.678641 7.750395 5.835053 44 H 7.087619 2.103157 2.149015 11.834651 4.960987 45 H 4.105943 8.283233 9.911517 5.634558 7.129678 46 H 2.443905 5.723355 7.881259 5.656883 4.807891 47 H 5.843634 9.667196 11.442132 3.490778 8.910934 48 H 4.841597 7.608366 9.757127 3.495431 7.210172 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525685 2.530640 0.000000 14 C 1.531097 3.903594 3.076757 0.000000 15 C 1.505368 2.902732 3.872678 2.486453 0.000000 16 C 3.162574 3.102425 1.395453 3.836072 4.488340 17 C 3.566566 3.643390 1.396974 3.626598 4.917214 18 C 3.674545 4.435583 5.908063 4.278247 2.220476 19 C 4.441060 4.406572 2.451568 4.854425 5.825693 20 C 4.741195 4.809447 2.442182 4.683568 6.169303 21 C 4.905387 2.535113 3.622755 6.123520 5.431495 22 C 3.914639 4.577171 6.193038 4.755842 2.439171 23 C 5.071930 5.092636 2.798781 5.188208 6.527989 24 C 4.938430 5.550323 7.042412 5.329565 3.583102 25 C 5.643705 3.476757 4.235515 6.570785 6.145165 26 C 6.169790 6.694198 8.339654 6.602534 4.730933 27 C 5.215048 5.789291 7.050698 5.375165 4.117686 28 C 7.360034 7.817287 9.441139 7.677041 5.977577 29 C 6.577040 7.055050 8.319620 6.646151 5.503325 30 C 7.541239 7.980804 9.438548 7.701968 6.306682 31 C 8.915675 9.301356 10.737035 9.008114 7.717562 32 H 1.094629 2.822272 2.628057 2.152806 2.108483 33 H 2.796483 1.093103 3.465817 4.141391 2.572116 34 H 2.764698 1.090007 2.830960 4.236134 3.116183 35 H 2.164129 4.177055 3.549559 1.090838 2.741128 36 H 2.172378 4.241195 2.704826 1.093033 3.441906 37 H 2.164955 4.702918 4.016814 1.093180 2.718985 38 H 3.220659 2.405894 2.741524 3.777044 3.746618 39 H 3.751845 3.874705 2.129061 3.629619 4.942294 40 H 5.153078 5.090501 3.427544 5.634002 6.465879 41 H 5.624070 5.718022 3.427586 5.387096 7.027505 42 H 5.095844 2.875903 3.927153 6.401567 5.615637 43 H 4.949360 5.456336 7.194787 5.796489 3.499361 44 H 6.491721 4.459672 5.035295 7.286223 6.982976 45 H 6.358113 6.878712 8.610582 6.908392 4.862727 46 H 4.558420 5.182126 6.200696 4.615534 3.706005 47 H 8.301082 8.723987 10.427176 8.651757 6.875910 48 H 7.039286 7.482006 8.566472 6.976524 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755290 4.310232 6.809744 4.518642 4.996303 22 C 6.656191 7.297198 1.373577 8.007742 8.561409 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912752 7.799713 1.470285 9.264696 9.168529 25 C 4.894755 4.354074 7.237845 5.569222 5.086683 26 C 9.127481 9.159551 2.511588 10.493200 10.524664 27 C 8.107860 7.575974 2.480669 9.411108 8.948724 28 C 10.321211 10.152111 3.780704 11.679789 11.530568 29 C 9.427924 8.743523 3.760706 10.714191 10.106069 30 C 10.462556 9.972277 4.273898 11.786861 11.347211 31 C 11.807377 11.189349 5.703208 13.117346 12.554717 32 H 2.738682 3.843872 4.309069 3.965702 4.809865 33 H 4.138443 4.493408 3.607637 5.471462 5.750348 34 H 2.893013 4.128592 4.767411 4.172084 5.124041 35 H 4.569129 3.844848 4.088383 5.589684 4.998909 36 H 3.378509 2.996097 5.344815 4.159309 3.841987 37 H 4.550120 4.626081 4.298225 5.510576 5.572318 38 H 4.027171 2.917032 4.923153 5.084974 4.237060 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649619 1.083376 3.410835 41 H 3.842262 2.166000 8.925375 3.400319 1.084118 42 H 3.681457 4.797793 7.083135 4.371918 5.362621 43 H 7.574299 8.336879 2.219293 8.914747 9.587477 44 H 5.783228 4.907162 7.943561 6.353984 5.546868 45 H 9.253751 9.553593 2.745246 10.621332 10.892343 46 H 7.341408 6.612906 2.665625 8.600300 7.974772 47 H 11.254613 11.183734 4.657330 12.621726 12.560743 48 H 9.765433 8.823598 4.628496 10.997379 10.153487 21 22 23 24 25 21 C 0.000000 22 C 6.870187 0.000000 23 C 5.065781 8.848585 0.000000 24 C 7.792433 2.540160 9.803151 0.000000 25 C 2.088318 7.661291 5.630088 7.918531 0.000000 26 C 8.851340 3.032191 11.106273 1.402987 9.050872 27 C 7.930094 3.775241 9.758728 1.402679 7.698256 28 C 9.879617 4.415258 12.209356 2.425239 9.864237 29 C 9.060540 4.958140 10.992462 2.425382 8.634701 30 C 9.979883 5.222075 12.164126 2.803843 9.679806 31 C 11.201495 6.627850 13.434242 4.233172 10.749997 32 H 4.947336 4.214902 4.833763 5.688160 6.037779 33 H 3.205685 3.820978 6.133927 4.623964 3.869281 34 H 2.649134 4.593434 5.115244 6.025256 4.136433 35 H 6.397503 4.862027 5.743183 4.889230 6.516805 36 H 6.149968 5.780854 4.329915 6.392619 6.577047 37 H 7.006405 4.633979 5.940671 5.357956 7.590264 38 H 3.680802 5.665401 5.137788 5.606099 3.147281 39 H 4.697108 7.280223 3.374801 7.422254 4.300540 40 H 5.026399 8.506834 2.162106 9.978844 6.313530 41 H 5.784534 9.435142 2.144341 9.843352 5.558590 42 H 1.081200 6.936440 5.155705 8.182303 3.147902 43 H 7.607417 1.080565 9.819370 2.949653 8.467680 44 H 3.133651 8.481638 6.222726 8.482682 1.081334 45 H 9.022583 2.737007 11.352023 2.164310 9.449628 46 H 7.310003 4.035907 8.850451 2.145746 6.970473 47 H 10.742350 5.077364 13.201395 3.408886 10.787314 48 H 9.372520 5.899549 11.143891 3.409092 8.716744 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137405 8.076997 7.516406 8.392070 33 H 5.716586 4.913660 6.811546 6.150912 7.004297 34 H 7.061187 6.471598 8.276072 7.777675 8.598569 35 H 6.222068 4.681317 7.161947 5.866655 7.015299 36 H 7.683699 6.360621 8.741685 7.599551 8.710866 37 H 6.510976 5.556090 7.609432 6.806602 7.744249 38 H 6.936630 5.244663 7.785581 6.317986 7.521588 39 H 8.811550 7.019153 9.696232 8.094248 9.382623 40 H 11.148396 10.234070 12.384017 11.564580 12.581119 41 H 11.224396 9.493891 12.157799 10.573608 11.867264 42 H 9.172612 8.482710 10.281975 9.669657 10.513931 43 H 2.926499 4.321261 4.262382 5.322712 5.304159 44 H 9.613564 8.111380 10.314245 8.924598 10.002770 45 H 1.085160 3.403995 2.131364 3.873445 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792518 0.000000 33 H 8.320142 3.263547 0.000000 34 H 9.958572 2.611845 1.780343 0.000000 35 H 8.257366 3.059554 4.242080 4.737529 0.000000 36 H 9.989865 2.501011 4.711164 4.534437 1.776647 37 H 9.054059 2.479002 4.849969 4.878902 1.774639 38 H 8.686697 4.034336 2.585394 3.458181 3.474123 39 H 10.530986 4.299393 4.528266 4.585513 3.528666 40 H 13.938370 4.494638 6.149186 4.652193 6.463435 41 H 13.012014 5.787590 6.604601 6.125179 5.557268 42 H 11.782178 4.908989 3.592253 2.550534 6.832423 43 H 6.639453 5.148672 4.663678 5.376068 5.918425 44 H 10.974772 6.969643 4.762684 5.188529 7.113234 45 H 4.582564 6.843820 5.922683 7.083058 6.687669 46 H 4.600573 5.566143 4.424515 5.963732 3.823672 47 H 2.673619 8.956554 7.701433 9.117101 8.181582 48 H 2.675608 8.044561 6.640986 8.301192 6.083918 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136411 4.685592 2.431611 0.000000 40 H 4.968749 6.161692 6.061818 4.950633 0.000000 41 H 4.505107 6.273838 4.788149 2.502344 4.298725 42 H 6.416394 7.182856 4.510512 5.360230 4.660062 43 H 6.816808 5.595012 6.660503 8.341609 9.345367 44 H 7.260887 8.336730 3.672706 4.689565 7.132962 45 H 7.995298 6.722509 7.465066 9.317524 11.187411 46 H 5.528198 4.943634 4.332831 5.999807 9.475949 47 H 9.728088 8.523269 8.816505 10.754359 13.287970 48 H 7.844784 7.220383 6.403116 8.068161 11.905889 41 42 43 44 45 41 H 0.000000 42 H 6.240052 0.000000 43 H 10.480483 7.601253 0.000000 44 H 5.831088 4.164493 9.289959 0.000000 45 H 11.663235 9.220802 2.266861 10.095164 0.000000 46 H 8.473813 7.927347 4.788895 7.359080 4.295808 47 H 13.209492 11.097297 4.713982 11.244191 2.455380 48 H 10.517000 10.071921 6.344096 8.886283 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740825 0.0626766 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708783375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= -0.000001 0.000003 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2317 1078. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1288 579. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000679 -0.000002719 -0.000001264 2 9 0.000000228 -0.000001089 -0.000000317 3 9 -0.000000083 0.000000422 -0.000000053 4 8 -0.000000077 0.000000660 0.000000261 5 7 0.000000031 0.000000006 0.000001367 6 7 0.000000230 -0.000000782 -0.000000818 7 7 -0.000000751 -0.000000631 0.000000736 8 7 -0.000001043 -0.000001379 0.000001707 9 7 -0.000000116 0.000001298 -0.000000047 10 6 -0.000000129 0.000000031 -0.000000043 11 6 0.000000018 -0.000000098 -0.000000758 12 6 -0.000000013 -0.000000506 0.000000572 13 6 -0.000000041 0.000000113 0.000000064 14 6 0.000000021 0.000000548 -0.000001126 15 6 -0.000000160 0.000000672 -0.000000392 16 6 0.000000116 -0.000000493 -0.000000200 17 6 -0.000000078 0.000000768 0.000000185 18 6 0.000000290 -0.000000959 -0.000000665 19 6 0.000000098 -0.000000349 -0.000000163 20 6 -0.000000142 0.000000884 0.000000107 21 6 0.000000193 -0.000000645 0.000002112 22 6 0.000000002 -0.000000065 -0.000000571 23 6 -0.000000044 0.000000300 0.000000020 24 6 0.000000037 -0.000000221 -0.000000616 25 6 0.000001082 0.000000805 0.000003225 26 6 0.000000165 -0.000000396 -0.000000589 27 6 -0.000000056 0.000000592 -0.000000321 28 6 0.000000126 -0.000000068 -0.000000664 29 6 -0.000000030 0.000001034 -0.000000087 30 6 0.000000020 0.000000609 -0.000000256 31 6 -0.000000357 0.000000915 -0.000000040 32 1 0.000000139 -0.000000715 -0.000000981 33 1 -0.000000063 -0.000000574 0.000000572 34 1 0.000000095 -0.000001056 0.000000425 35 1 -0.000000010 0.000000919 -0.000001064 36 1 0.000000009 0.000000675 -0.000001225 37 1 0.000000122 0.000000300 -0.000001774 38 1 -0.000000117 0.000000714 0.000000786 39 1 -0.000000202 0.000001183 0.000000266 40 1 0.000000127 -0.000000803 -0.000000289 41 1 -0.000000213 0.000001416 0.000000224 42 1 0.000000032 -0.000001367 0.000001573 43 1 0.000000230 -0.000001439 -0.000000891 44 1 -0.000000328 0.000000403 0.000002614 45 1 0.000000210 -0.000000959 -0.000000848 46 1 -0.000000100 0.000000890 -0.000000203 47 1 0.000000078 -0.000000363 -0.000000602 48 1 -0.000000226 0.000001519 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003225 RMS 0.000000783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000804 RMS 0.000000158 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 247 261 DE= 4.27D-11 DEPred=-7.37D-11 R=-5.80D-01 Trust test=-5.80D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.63906486D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856384D-03 Quartic linear search produced a step of -0.68928. Iteration 1 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 -0.00000 0.00000 3.31028 R2 3.23798 -0.00000 -0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 -0.00000 0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 -0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 0.00000 2.53820 R10 2.45202 0.00000 -0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 -0.00000 -0.00000 0.00000 -0.00000 2.50200 R13 2.49971 -0.00000 -0.00000 0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 -0.00000 0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 0.00000 0.00000 -0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 -0.00000 0.00000 2.92368 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 -0.00000 0.00000 -0.00000 2.89335 R20 2.84473 0.00000 0.00000 -0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 R22 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R23 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R24 2.63702 -0.00000 -0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 0.00000 2.06553 R28 2.06581 0.00000 0.00000 -0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 -0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 -0.00000 0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 -0.00000 0.00000 -0.00000 2.59569 R33 2.77844 0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 0.00000 2.65126 R41 2.65068 -0.00000 -0.00000 0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 -0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 -0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 -0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 -0.00000 0.00000 1.90946 A5 2.27624 -0.00000 -0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 0.00000 1.95854 A7 1.79238 -0.00000 -0.00000 0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 0.00000 1.79065 A9 1.87331 -0.00000 -0.00000 0.00000 0.00000 1.87331 A10 1.90505 -0.00000 -0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 0.00000 1.91910 A13 1.90679 -0.00000 -0.00000 0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 -0.00000 0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 -0.00000 0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 0.00000 1.85509 A18 1.91881 -0.00000 -0.00000 0.00000 -0.00000 1.91881 A19 1.90266 0.00000 -0.00000 0.00000 -0.00000 1.90266 A20 1.87316 -0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 -0.00000 0.00000 -0.00000 1.94741 A22 1.89324 0.00000 -0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 -0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 -0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 0.00000 1.90721 A27 2.14985 -0.00000 -0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 0.00000 2.10451 A29 2.02880 0.00000 -0.00000 0.00000 0.00000 2.02880 A30 1.92203 -0.00000 -0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 -0.00000 0.00000 -0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 -0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 -0.00000 0.00000 1.89177 A36 1.98153 -0.00000 -0.00000 0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 -0.00000 -0.00000 -0.00000 2.19181 A39 2.08297 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-3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 -0.00000 -0.00000 -0.00000 -0.00320 D121 0.00181 -0.00000 -0.00000 0.00000 -0.00000 0.00181 D122 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 -0.00000 0.00000 -0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.994841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743404 -1.730771 2.573133 2 9 0 -3.567916 -1.090222 1.752935 3 9 0 -7.014350 -1.105413 -1.411749 4 8 0 -0.869914 0.259105 -1.274031 5 7 0 -2.106295 2.040716 0.703472 6 7 0 1.543498 -1.027876 0.242235 7 7 0 -1.797448 2.734067 -0.414100 8 7 0 -3.462418 3.760857 0.708581 9 7 0 8.630843 0.988239 -1.660688 10 6 0 -1.555181 -0.221023 -0.146507 11 6 0 -0.890262 -1.574986 0.260693 12 6 0 -1.417042 0.802580 1.005369 13 6 0 -3.035682 -0.462143 -0.472676 14 6 0 -0.804286 -2.529818 -0.933108 15 6 0 0.472514 -1.397067 0.874958 16 6 0 -3.968320 -0.881647 0.476793 17 6 0 -3.517373 -0.273636 -1.770357 18 6 0 2.644710 -0.978649 1.067317 19 6 0 -5.305813 -1.104421 0.193783 20 6 0 -4.851176 -0.484632 -2.105994 21 6 0 -3.101075 2.664946 1.355257 22 6 0 2.396622 -1.327573 2.372467 23 6 0 -5.725536 -0.896821 -1.112141 24 6 0 3.938123 -0.566816 0.502325 25 6 0 -2.640827 3.753584 -0.366402 26 6 0 5.121912 -0.609007 1.254146 27 6 0 3.997742 -0.117070 -0.824959 28 6 0 6.328516 -0.209948 0.703447 29 6 0 5.199905 0.283675 -1.386339 30 6 0 6.375425 0.240860 -0.624064 31 6 0 7.618753 0.652860 -1.196231 32 1 0 -1.537155 -2.017065 1.025094 33 1 0 -0.355829 1.022704 1.147664 34 1 0 -1.831608 0.413289 1.935264 35 1 0 -0.144048 -2.117035 -1.697061 36 1 0 -1.793269 -2.690981 -1.369753 37 1 0 -0.407333 -3.496466 -0.612075 38 1 0 -1.048418 1.217779 -1.335581 39 1 0 -2.809544 0.040305 -2.529205 40 1 0 -5.992642 -1.428019 0.966605 41 1 0 -5.212719 -0.335081 -3.117050 42 1 0 -3.517929 2.295165 2.281804 43 1 0 3.079462 -1.364581 3.209116 44 1 0 -2.653843 4.514875 -1.134224 45 1 0 5.107764 -0.963851 2.279553 46 1 0 3.082824 -0.086460 -1.406063 47 1 0 7.238773 -0.247454 1.292401 48 1 0 5.236059 0.631741 -2.413277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435145 0.000000 3 F 8.743747 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083358 3.611160 6.201717 2.934841 0.000000 6 N 2.562673 5.330352 8.716562 3.127290 4.790615 7 N 5.942581 4.738753 6.553852 2.779431 1.350959 8 N 7.164041 4.963343 6.386910 4.786867 2.190430 9 N 9.355744 12.836765 15.786622 9.536537 11.044596 10 C 3.867722 2.900774 5.673228 1.404074 2.478236 11 C 2.835579 3.103484 6.365691 2.391586 3.840324 12 C 3.680120 2.961050 6.388487 2.406321 1.448858 13 C 5.016759 2.372994 4.138292 2.419280 2.917428 14 C 3.915041 4.113990 6.389282 2.810449 5.026271 15 C 1.751724 4.146090 7.833724 3.027073 4.300931 16 C 5.226471 1.353649 3.590956 3.737220 3.472567 17 C 6.256466 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251339 9.972927 4.400741 5.641010 19 C 6.530440 2.334832 2.344533 4.867327 4.515372 20 C 7.399083 4.111548 2.355137 4.134701 4.669567 21 C 5.965365 3.804915 6.098004 4.204676 1.343158 22 C 1.713465 6.001322 10.145740 5.146334 5.865763 23 C 7.491589 3.591850 1.339521 4.993940 5.002447 24 C 3.981113 7.627489 11.131506 5.191802 6.585945 25 C 7.083223 5.367825 6.620447 4.021357 2.089085 26 C 4.708441 8.717423 12.435525 6.561043 7.718242 27 C 4.974110 8.051815 11.071916 4.902780 6.652173 28 C 6.082935 9.990779 13.539128 7.479828 8.729920 29 C 6.292520 9.413677 12.293016 6.070908 7.799683 30 C 6.769716 10.309797 13.480318 7.274457 8.771625 31 C 8.195134 11.699465 14.739935 8.498151 10.005577 32 H 2.771162 2.347931 6.063743 3.303352 4.110102 33 H 3.289666 3.892083 7.444151 2.590747 2.073110 34 H 3.410947 2.304030 6.353721 3.353833 2.059437 35 H 4.378507 4.967865 6.950240 2.520293 5.186507 36 H 4.785715 3.932300 5.456691 3.092694 5.175443 37 H 3.819349 4.623047 7.071725 3.841416 5.939488 38 H 5.213696 4.605829 6.402763 0.977092 2.440095 39 H 6.464828 4.493321 4.499085 2.320668 3.866058 40 H 6.931588 2.571326 2.608550 5.840306 5.215846 41 H 8.354732 5.195418 2.597564 4.754969 5.467236 42 H 5.869582 3.426813 6.118106 4.878676 2.132741 43 H 2.448619 6.810533 11.104261 6.191327 6.690767 44 H 8.018346 6.370896 7.118896 4.616657 3.130240 45 H 4.440945 8.692567 12.672467 7.060893 7.972082 46 H 4.900066 7.430959 10.148460 3.970011 5.991826 47 H 6.784565 10.849280 14.532723 8.520210 9.639131 48 H 7.115454 9.891028 12.413432 6.222511 8.099969 6 7 8 9 10 6 N 0.000000 7 N 5.073944 0.000000 8 N 6.943244 2.255401 0.000000 9 N 7.610276 10.646649 12.631223 0.000000 10 C 3.225515 2.977054 4.497121 10.368709 0.000000 11 C 2.494566 4.454915 5.940355 10.045560 1.562417 12 C 3.563389 2.426982 3.608746 10.397226 1.547147 13 C 4.669052 3.428179 4.405814 11.816209 1.535060 14 C 3.024790 5.381842 7.023774 10.095928 2.552082 15 C 1.297555 4.886784 6.489649 8.870036 2.556954 16 C 5.518745 4.310425 4.675736 12.915271 2.578404 17 C 5.498348 3.720733 4.735535 12.214070 2.547520 18 C 1.376899 5.975919 7.738773 6.866181 4.436941 19 C 6.849910 5.235660 5.228199 14.214383 3.868260 20 C 6.833824 4.748450 5.279646 13.569542 3.843523 21 C 6.037203 2.198828 1.322792 12.228866 3.601930 22 C 2.314201 6.469319 7.936560 7.777843 4.815228 23 C 7.395294 5.394486 5.489144 14.489996 4.333707 24 C 2.452437 6.680751 8.575506 5.396151 5.542286 25 C 6.382898 1.324001 1.353016 11.677879 4.126074 26 C 3.742254 7.863633 9.648009 4.833224 6.833442 27 C 2.826974 6.471631 8.546581 4.835885 5.595181 28 C 4.876281 8.714781 10.565495 3.510769 7.929389 29 C 4.212093 7.477473 9.566364 3.513263 6.886442 30 C 5.070274 8.547281 10.533255 2.592311 7.958385 31 C 6.465507 9.675122 11.665346 1.162981 9.275055 32 H 3.328932 4.971145 6.098459 10.937708 2.144467 33 H 2.938048 2.728760 4.164273 9.415323 2.158744 34 H 4.041614 3.302527 3.920523 11.078101 2.193748 35 H 2.791944 5.283266 7.165773 9.308209 2.826725 36 H 4.061827 5.508579 6.980813 11.058183 2.766535 37 H 3.260295 6.386795 7.984135 10.144003 3.501833 38 H 3.774984 1.925954 4.058723 9.687439 1.934129 39 H 5.269808 3.571325 4.975139 11.512400 2.705360 40 H 7.581440 6.068687 5.778672 15.052817 4.731482 41 H 7.577020 5.328197 5.871602 13.982717 4.713250 42 H 6.389092 3.228093 2.150899 12.839157 4.010022 43 H 3.357817 7.328769 8.678651 7.750393 5.835052 44 H 7.087623 2.103157 2.149015 11.834630 4.960985 45 H 4.105941 8.283255 9.911551 5.634558 7.129684 46 H 2.443906 5.723322 7.881228 5.656883 4.807877 47 H 5.843634 9.667207 11.442153 3.490778 8.910935 48 H 4.841599 7.608331 9.757093 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076753 0.000000 15 C 1.505368 2.902736 3.872679 2.486453 0.000000 16 C 3.162572 3.102424 1.395453 3.836066 4.488340 17 C 3.566566 3.643390 1.396974 3.626594 4.917213 18 C 3.674545 4.435588 5.908063 4.278247 2.220476 19 C 4.441059 4.406571 2.451568 4.854419 5.825693 20 C 4.741195 4.809447 2.442182 4.683564 6.169302 21 C 4.905384 2.535113 3.622748 6.123515 5.431498 22 C 3.914640 4.577176 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188202 6.527988 24 C 4.938430 5.550323 7.042410 5.329567 3.583102 25 C 5.643704 3.476756 4.235512 6.570783 6.145167 26 C 6.169789 6.694206 8.339654 6.602532 4.730933 27 C 5.215049 5.789278 7.050690 5.375176 4.117687 28 C 7.360034 7.817290 9.441137 7.677042 5.977577 29 C 6.577041 7.055034 8.319610 6.646162 5.503325 30 C 7.541239 7.980797 9.438541 7.701974 6.306682 31 C 8.915675 9.301346 10.737027 9.008122 7.717562 32 H 1.094629 2.822271 2.628057 2.152805 2.108484 33 H 2.796485 1.093103 3.465816 4.141393 2.572122 34 H 2.764698 1.090007 2.830963 4.236134 3.116186 35 H 2.164129 4.177056 3.549554 1.090838 2.741128 36 H 2.172377 4.241194 2.704821 1.093033 3.441906 37 H 2.164955 4.702918 4.016811 1.093180 2.718985 38 H 3.220659 2.405893 2.741525 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629617 4.942294 40 H 5.153076 5.090500 3.427544 5.633996 6.465879 41 H 5.624069 5.718023 3.427586 5.387092 7.027504 42 H 5.095841 2.875903 3.927145 6.401561 5.615641 43 H 4.949361 5.456338 7.194788 5.796490 3.499361 44 H 6.491719 4.459671 5.035290 7.286220 6.982978 45 H 6.358112 6.878729 8.610586 6.908385 4.862726 46 H 4.558421 5.182103 6.200683 4.615551 3.706005 47 H 8.301082 8.723994 10.427176 8.651755 6.875910 48 H 7.039287 7.481983 8.566458 6.976541 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820609 0.000000 19 C 1.385139 2.783265 7.999356 0.000000 20 C 2.758233 1.391474 8.154892 2.424832 0.000000 21 C 3.755281 4.310224 6.809753 4.518631 4.996294 22 C 6.656194 7.297199 1.373577 8.007744 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799709 1.470285 9.264695 9.168525 25 C 4.894751 4.354071 7.237850 5.569217 5.086679 26 C 9.127483 9.159550 2.511587 10.493201 10.524662 27 C 8.107853 7.575965 2.480669 9.411101 8.948715 28 C 10.321210 10.152108 3.780704 11.679788 11.530564 29 C 9.427915 8.743512 3.760706 10.714182 10.106059 30 C 10.462551 9.972269 4.273898 11.786856 11.347203 31 C 11.807370 11.189340 5.703207 13.117339 12.554708 32 H 2.738681 3.843872 4.309070 3.965700 4.809865 33 H 4.138443 4.493407 3.607645 5.471462 5.750348 34 H 2.893015 4.128595 4.767415 4.172086 5.124043 35 H 4.569123 3.844842 4.088383 5.589677 4.998902 36 H 3.378502 2.996093 5.344815 4.159301 3.841982 37 H 4.550115 4.626078 4.298224 5.510571 5.572314 38 H 4.027172 2.917034 4.923150 5.084976 4.237063 39 H 3.350937 1.084173 6.612270 3.867352 2.150099 40 H 2.153211 3.866590 8.649620 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681446 4.797785 7.083146 4.371904 5.362610 43 H 7.574302 8.336878 2.219292 8.914749 9.587477 44 H 5.783223 4.907157 7.943566 6.353978 5.546861 45 H 9.253756 9.553594 2.745245 10.621336 10.892344 46 H 7.341397 6.612893 2.665625 8.600290 7.974760 47 H 11.254615 11.183731 4.657330 12.621727 12.560740 48 H 9.765421 8.823584 4.628496 10.997367 10.153473 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065770 8.848587 0.000000 24 C 7.792438 2.540160 9.803148 0.000000 25 C 2.088318 7.661296 5.630082 7.918530 0.000000 26 C 8.851357 3.032192 11.106273 1.402987 9.050884 27 C 7.930079 3.775240 9.758720 1.402679 7.698235 28 C 9.879628 4.415258 12.209354 2.425239 9.864242 29 C 9.060522 4.958139 10.992453 2.425382 8.634675 30 C 9.979878 5.222074 12.164119 2.803843 9.679794 31 C 11.201486 6.627849 13.434234 4.233172 10.749981 32 H 4.947331 4.214903 4.833762 5.688161 6.037777 33 H 3.205687 3.820986 6.133926 4.623966 3.869279 34 H 2.649135 4.593438 5.115246 6.025256 4.136433 35 H 6.397499 4.862028 5.743176 4.889233 6.516803 36 H 6.149959 5.780855 4.329908 6.392621 6.577043 37 H 7.006400 4.633978 5.940666 5.357959 7.590262 38 H 3.680801 5.665399 5.137791 5.606092 3.147281 39 H 4.697103 7.280223 3.374801 7.422249 4.300538 40 H 5.026388 8.506837 2.162106 9.978843 6.313524 41 H 5.784525 9.435142 2.144341 9.843347 5.558586 42 H 1.081201 6.936452 5.155692 8.182309 3.147903 43 H 7.607425 1.080565 9.819371 2.949652 8.467683 44 H 3.133651 8.481643 6.222719 8.482681 1.081334 45 H 9.022613 2.737009 11.352025 2.164310 9.449653 46 H 7.309975 4.035905 8.850440 2.145746 6.970439 47 H 10.742368 5.077365 13.201394 3.408886 10.787327 48 H 9.372490 5.899548 11.143878 3.409092 8.716704 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137406 8.076998 7.516408 8.392071 33 H 5.716596 4.913644 6.811550 6.150895 7.004290 34 H 7.061194 6.471586 8.276075 7.777661 8.598562 35 H 6.222066 4.681329 7.161948 5.866668 7.015306 36 H 7.683697 6.360631 8.741686 7.599562 8.710873 37 H 6.510972 5.556107 7.609433 6.806620 7.744259 38 H 6.936629 5.244644 7.785576 6.317964 7.521574 39 H 8.811547 7.019143 9.696226 8.094236 9.382614 40 H 11.148398 10.234063 12.384017 11.564573 12.581115 41 H 11.224393 9.493882 12.157794 10.573597 11.867255 42 H 9.172631 8.482697 10.281988 9.669642 10.513928 43 H 2.926501 4.321259 4.262383 5.322709 5.304158 44 H 9.613576 8.111358 10.314250 8.924571 10.002757 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320131 3.263548 0.000000 34 H 9.958563 2.611844 1.780344 0.000000 35 H 8.257374 3.059554 4.242083 4.737529 0.000000 36 H 9.989872 2.501010 4.711165 4.534435 1.776647 37 H 9.054072 2.479002 4.849972 4.878902 1.774639 38 H 8.686680 4.034336 2.585390 3.458181 3.474124 39 H 10.530975 4.299393 4.528266 4.585516 3.528661 40 H 13.938364 4.494637 6.149186 4.652195 6.463429 41 H 13.012004 5.787590 6.604600 6.125181 5.557261 42 H 11.782172 4.908982 3.592257 2.550534 6.832418 43 H 6.639452 5.148673 4.663683 5.376070 5.918427 44 H 10.974754 6.969640 4.762682 5.188529 7.113232 45 H 4.582564 6.843820 5.922704 7.083074 6.687662 46 H 4.600573 5.566145 4.424489 5.963712 3.823692 47 H 2.673619 8.956555 7.701443 9.117108 8.181580 48 H 2.675608 8.044563 6.640961 8.301171 6.083936 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685590 2.431614 0.000000 40 H 4.968740 6.161686 6.061819 4.950633 0.000000 41 H 4.505103 6.273834 4.788153 2.502344 4.298725 42 H 6.416383 7.182850 4.510511 5.360224 4.660048 43 H 6.816809 5.595014 6.660499 8.341608 9.345370 44 H 7.260883 8.336728 3.672706 4.689562 7.132955 45 H 7.995291 6.722496 7.465071 9.317524 11.187417 46 H 5.528213 4.943659 4.332802 5.999794 9.475939 47 H 9.728087 8.523265 8.816503 10.754355 13.287972 48 H 7.844799 7.220408 6.403087 8.068145 11.905878 41 42 43 44 45 41 H 0.000000 42 H 6.240042 0.000000 43 H 10.480482 7.601264 0.000000 44 H 5.831081 4.164493 9.289962 0.000000 45 H 11.663235 9.220834 2.266867 10.095190 0.000000 46 H 8.473802 7.927323 4.788892 7.359044 4.295808 47 H 13.209488 11.097318 4.713984 11.244204 2.455380 48 H 10.516986 10.071895 6.344093 8.886240 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740822 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710676445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-69772.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1636 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2261 2099. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000138 -0.000000821 -0.000000823 2 9 0.000000164 -0.000001134 -0.000000210 3 9 -0.000000050 0.000000402 -0.000000054 4 8 -0.000000096 0.000000574 0.000000219 5 7 -0.000000298 -0.000000568 0.000001361 6 7 0.000000004 0.000000213 -0.000000584 7 7 0.000000118 0.000000262 0.000001724 8 7 0.000000078 -0.000000540 0.000002519 9 7 -0.000000163 0.000001273 -0.000000037 10 6 -0.000000054 -0.000000039 0.000000110 11 6 0.000000062 -0.000000183 -0.000000784 12 6 0.000000142 -0.000000592 0.000000595 13 6 -0.000000023 0.000000066 -0.000000027 14 6 0.000000052 0.000000473 -0.000001235 15 6 0.000000257 -0.000001082 -0.000000821 16 6 0.000000021 -0.000000379 -0.000000236 17 6 -0.000000080 0.000000777 0.000000207 18 6 0.000000098 -0.000000244 -0.000000613 19 6 0.000000058 -0.000000370 -0.000000180 20 6 -0.000000149 0.000000894 0.000000137 21 6 -0.000000056 -0.000000886 0.000001614 22 6 0.000000247 -0.000001543 -0.000000865 23 6 0.000000002 0.000000318 0.000000043 24 6 0.000000059 -0.000000047 -0.000000548 25 6 -0.000000521 -0.000000005 0.000002015 26 6 0.000000187 -0.000000414 -0.000000617 27 6 -0.000000022 0.000000632 -0.000000383 28 6 0.000000051 -0.000000061 -0.000000590 29 6 -0.000000041 0.000000947 -0.000000105 30 6 -0.000000022 0.000000646 -0.000000303 31 6 -0.000000258 0.000000935 -0.000000080 32 1 0.000000196 -0.000000627 -0.000000937 33 1 0.000000037 -0.000000660 0.000000659 34 1 0.000000095 -0.000001104 0.000000374 35 1 -0.000000012 0.000000894 -0.000001084 36 1 0.000000044 0.000000645 -0.000001245 37 1 0.000000118 0.000000307 -0.000001795 38 1 -0.000000195 0.000000689 0.000000772 39 1 -0.000000191 0.000001226 0.000000265 40 1 0.000000146 -0.000000810 -0.000000298 41 1 -0.000000214 0.000001414 0.000000226 42 1 0.000000071 -0.000001369 0.000001447 43 1 0.000000326 -0.000001628 -0.000000895 44 1 -0.000000274 0.000000498 0.000002640 45 1 0.000000195 -0.000000992 -0.000000802 46 1 -0.000000100 0.000000881 -0.000000211 47 1 0.000000078 -0.000000367 -0.000000584 48 1 -0.000000223 0.000001499 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000728 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 0.000000049 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= -3.05D-11 DEPred=-3.99D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.83706621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856378D-03 Quartic linear search produced a step of -0.30470. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 -0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 -0.00000 0.00000 0.00000 2.53133 R5 2.65331 0.00000 -0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 -0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R10 2.45202 0.00000 -0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 0.00000 -0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 -0.00000 0.00000 0.00000 2.55683 R15 2.19772 0.00000 -0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 -0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 -0.00000 0.00000 0.00000 2.92368 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 -0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 0.00000 -0.00000 0.00000 0.00000 2.84473 R21 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 -0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 0.00000 -0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59569 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 -0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 -0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 -0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 -0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 -0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 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0.00000 0.00000 -0.96422 D46 -3.04869 -0.00000 -0.00000 0.00000 -0.00000 -3.04869 D47 1.13463 -0.00000 -0.00000 0.00000 -0.00000 1.13463 D48 -3.08908 -0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 -0.00000 -0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 -0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 0.00000 -0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 -0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 -0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11832 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 -0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93802 -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 0.000031 0.000004 NO Predicted change in Energy=-1.549327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730736 2.573135 2 9 0 -3.567918 -1.090239 1.752927 3 9 0 -7.014343 -1.105432 -1.411766 4 8 0 -0.869917 0.259130 -1.274021 5 7 0 -2.106316 2.040717 0.703491 6 7 0 1.543504 -1.027865 0.242233 7 7 0 -1.797471 2.734079 -0.414075 8 7 0 -3.462453 3.760848 0.708608 9 7 0 8.630866 0.988173 -1.660706 10 6 0 -1.555183 -0.221011 -0.146502 11 6 0 -0.890256 -1.574973 0.260688 12 6 0 -1.417055 0.802585 1.005382 13 6 0 -3.035682 -0.462139 -0.472678 14 6 0 -0.804273 -2.529795 -0.933121 15 6 0 0.472518 -1.397051 0.874956 16 6 0 -3.968320 -0.881656 0.476786 17 6 0 -3.517372 -0.273626 -1.770358 18 6 0 2.644714 -0.978632 1.067317 19 6 0 -5.305810 -1.104439 0.193771 20 6 0 -4.851172 -0.484628 -2.106000 21 6 0 -3.101104 2.664935 1.355276 22 6 0 2.396622 -1.327548 2.372469 23 6 0 -5.725532 -0.896832 -1.112152 24 6 0 3.938130 -0.566813 0.502323 25 6 0 -2.640859 3.753589 -0.366374 26 6 0 5.121913 -0.608973 1.254157 27 6 0 3.997760 -0.117113 -0.824976 28 6 0 6.328520 -0.209931 0.703454 29 6 0 5.199927 0.283614 -1.386360 30 6 0 6.375440 0.240828 -0.624074 31 6 0 7.618773 0.652810 -1.196245 32 1 0 -1.537147 -2.017062 1.025085 33 1 0 -0.355844 1.022715 1.147681 34 1 0 -1.831622 0.413285 1.935272 35 1 0 -0.144038 -2.117001 -1.697070 36 1 0 -1.793255 -2.690962 -1.369767 37 1 0 -0.407314 -3.496443 -0.612096 38 1 0 -1.048431 1.217803 -1.335566 39 1 0 -2.809544 0.040326 -2.529202 40 1 0 -5.992639 -1.428048 0.966589 41 1 0 -5.212713 -0.335072 -3.117056 42 1 0 -3.517957 2.295144 2.281819 43 1 0 3.079460 -1.364555 3.209119 44 1 0 -2.653879 4.514885 -1.134190 45 1 0 5.107757 -0.963778 2.279576 46 1 0 3.082848 -0.086526 -1.406090 47 1 0 7.238772 -0.247414 1.292417 48 1 0 5.236089 0.631643 -2.413310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622010 4.273455 6.295631 0.000000 5 N 5.083338 3.611160 6.201717 2.934841 0.000000 6 N 2.562673 5.330359 8.716564 3.127297 4.790631 7 N 5.942561 4.738754 6.553853 2.779431 1.350959 8 N 7.164019 4.963343 6.386908 4.786866 2.190430 9 N 9.355745 12.836784 15.786632 9.536557 11.044653 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680101 2.961050 6.388487 2.406321 1.448859 13 C 5.016751 2.372994 4.138292 2.419280 2.917427 14 C 3.915051 4.113989 6.389279 2.810449 5.026271 15 C 1.751724 4.146093 7.833724 3.027072 4.300934 16 C 5.226466 1.353649 3.590956 3.737220 3.472567 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251345 9.972929 4.400744 5.641022 19 C 6.530436 2.334832 2.344533 4.867328 4.515372 20 C 7.399078 4.111548 2.355137 4.134701 4.669566 21 C 5.965344 3.804914 6.098003 4.204676 1.343158 22 C 1.713465 6.001323 10.145740 5.146330 5.865761 23 C 7.491585 3.591850 1.339521 4.993940 5.002447 24 C 3.981114 7.627499 11.131510 5.191811 6.585971 25 C 7.083203 5.367825 6.620445 4.021356 2.089085 26 C 4.708441 8.717428 12.435527 6.561046 7.718251 27 C 4.974111 8.051834 11.071925 4.902803 6.652232 28 C 6.082935 9.990787 13.539132 7.479835 8.729942 29 C 6.292521 9.413697 12.293026 6.070933 7.799749 30 C 6.769716 10.309813 13.480326 7.274474 8.771672 31 C 8.195135 11.699482 14.739944 8.498170 10.005631 32 H 2.771163 2.347932 6.063744 3.303351 4.110103 33 H 3.289643 3.892083 7.444151 2.590748 2.073110 34 H 3.410930 2.304030 6.353720 3.353833 2.059436 35 H 4.378516 4.967864 6.950235 2.520292 5.186507 36 H 4.785723 3.932297 5.456687 3.092695 5.175441 37 H 3.819367 4.623048 7.071721 3.841416 5.939489 38 H 5.213683 4.605829 6.402760 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320669 3.866056 40 H 6.931584 2.571325 2.608550 5.840306 5.215846 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869562 3.426812 6.118105 4.878675 2.132741 43 H 2.448618 6.810534 11.104260 6.191323 6.690765 44 H 8.018327 6.370897 7.118895 4.616658 3.130240 45 H 4.440945 8.692565 12.672466 7.060889 7.972070 46 H 4.900068 7.430983 10.148471 3.970047 5.991904 47 H 6.784564 10.849284 14.532725 8.520213 9.639142 48 H 7.115455 9.891054 12.413445 6.222545 8.100053 6 7 8 9 10 6 N 0.000000 7 N 5.073961 0.000000 8 N 6.943262 2.255401 0.000000 9 N 7.610275 10.646713 12.631300 0.000000 10 C 3.225522 2.977055 4.497121 10.368729 0.000000 11 C 2.494566 4.454916 5.940355 10.045558 1.562417 12 C 3.563405 2.426982 3.608746 10.397268 1.547147 13 C 4.669057 3.428179 4.405813 11.816225 1.535060 14 C 3.024783 5.381842 7.023773 10.095907 2.552081 15 C 1.297555 4.886787 6.489652 8.870035 2.556955 16 C 5.518750 4.310425 4.675734 12.915287 2.578404 17 C 5.498351 3.720733 4.735532 12.214084 2.547520 18 C 1.376899 5.975932 7.738788 6.866181 4.436946 19 C 6.849914 5.235661 5.228197 14.214396 3.868260 20 C 6.833827 4.748450 5.279643 13.569554 3.843523 21 C 6.037220 2.198828 1.322792 12.228933 3.601930 22 C 2.314201 6.469317 7.936559 7.777845 4.815226 23 C 7.395297 5.394487 5.489142 14.490008 4.333707 24 C 2.452437 6.680778 8.575537 5.396151 5.542296 25 C 6.382915 1.324002 1.353016 11.677955 4.126074 26 C 3.742255 7.863643 9.648021 4.833223 6.833446 27 C 2.826972 6.471695 8.546651 4.835884 5.595203 28 C 4.876281 8.714804 10.565523 3.510769 7.929397 29 C 4.212092 7.477546 9.566445 3.513262 6.886466 30 C 5.070274 8.547332 10.533315 2.592311 7.958402 31 C 6.465506 9.675181 11.665416 1.162981 9.275074 32 H 3.328931 4.971146 6.098459 10.937705 2.144467 33 H 2.938067 2.728761 4.164274 9.415370 2.158745 34 H 4.041629 3.302527 3.920522 11.078141 2.193748 35 H 2.791938 5.283266 7.165771 9.308189 2.826725 36 H 4.061822 5.508578 6.980811 11.058164 2.766534 37 H 3.260284 6.386796 7.984135 10.143967 3.501833 38 H 3.774997 1.925955 4.058723 9.687478 1.934129 39 H 5.269811 3.571324 4.975137 11.512414 2.705360 40 H 7.581444 6.068687 5.778671 15.052830 4.731482 41 H 7.577022 5.328196 5.871599 13.982726 4.713250 42 H 6.389108 3.228093 2.150899 12.839221 4.010021 43 H 3.357817 7.328765 8.678649 7.750396 5.835050 44 H 7.087640 2.103157 2.149015 11.834712 4.960985 45 H 4.105944 8.283241 9.911535 5.634557 7.129680 46 H 2.443904 5.723409 7.881319 5.656882 4.807908 47 H 5.843635 9.667218 11.442168 3.490778 8.910939 48 H 4.841596 7.608426 9.757199 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486452 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488342 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674546 4.435599 5.908067 4.278244 2.220476 19 C 4.441059 4.406572 2.451568 4.854417 5.825694 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905385 2.535113 3.622746 6.123514 5.431502 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550345 7.042418 5.329558 3.583102 25 C 5.643704 3.476757 4.235510 6.570782 6.145170 26 C 6.169790 6.694213 8.339657 6.602532 4.730934 27 C 5.215047 5.789324 7.050707 5.375151 4.117686 28 C 7.360035 7.817307 9.441143 7.677037 5.977578 29 C 6.577039 7.055084 8.319629 6.646136 5.503325 30 C 7.541239 7.980832 9.438555 7.701958 6.306682 31 C 8.915674 9.301386 10.737042 9.008103 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141395 2.572125 34 H 2.764701 1.090007 2.830962 4.236135 3.116191 35 H 2.164129 4.177057 3.549551 1.090838 2.741129 36 H 2.172377 4.241194 2.704819 1.093033 3.441905 37 H 2.164955 4.702920 4.016810 1.093180 2.718984 38 H 3.220659 2.405894 2.741523 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629615 4.942294 40 H 5.153076 5.090500 3.427544 5.633993 6.465880 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095841 2.875903 3.927143 6.401560 5.615645 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035289 7.286219 6.982980 45 H 6.358115 6.878720 8.610584 6.908396 4.862729 46 H 4.558418 5.182165 6.200706 4.615515 3.706004 47 H 8.301083 8.724003 10.427180 8.651755 6.875910 48 H 7.039284 7.482045 8.566482 6.976505 6.133506 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820611 0.000000 19 C 1.385139 2.783265 7.999359 0.000000 20 C 2.758232 1.391474 8.154894 2.424832 0.000000 21 C 3.755279 4.310221 6.809767 4.518629 4.996291 22 C 6.656194 7.297197 1.373577 8.007744 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799715 1.470285 9.264701 9.168530 25 C 4.894749 4.354068 7.237864 5.569216 5.086676 26 C 9.127486 9.159552 2.511588 10.493204 10.524664 27 C 8.107869 7.575978 2.480669 9.411114 8.948725 28 C 10.321217 10.152113 3.780704 11.679793 11.530569 29 C 9.427933 8.743527 3.760706 10.714197 10.106071 30 C 10.462564 9.972280 4.273898 11.786867 11.347212 31 C 11.807385 11.189352 5.703207 13.117352 12.554718 32 H 2.738682 3.843873 4.309069 3.965702 4.809866 33 H 4.138443 4.493407 3.607659 5.471462 5.750348 34 H 2.893014 4.128594 4.767427 4.172085 5.124042 35 H 4.569120 3.844839 4.088381 5.589674 4.998897 36 H 3.378499 2.996092 5.344813 4.159297 3.841979 37 H 4.550114 4.626076 4.298217 5.510569 5.572311 38 H 4.027171 2.917031 4.923159 5.084974 4.237060 39 H 3.350937 1.084173 6.612272 3.867353 2.150099 40 H 2.153211 3.866590 8.649623 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681444 4.797783 7.083160 4.371903 5.362607 43 H 7.574302 8.336877 2.219293 8.914749 9.587476 44 H 5.783222 4.907154 7.943580 6.353977 5.546859 45 H 9.253755 9.553592 2.745246 10.621335 10.892343 46 H 7.341418 6.612911 2.665625 8.600307 7.974774 47 H 11.254618 11.183734 4.657330 12.621730 12.560743 48 H 9.765443 8.823603 4.628496 10.997386 10.153489 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065768 8.848586 0.000000 24 C 7.792467 2.540160 9.803153 0.000000 25 C 2.088318 7.661294 5.630080 7.918561 0.000000 26 C 8.851368 3.032192 11.106275 1.402987 9.050896 27 C 7.930143 3.775242 9.758731 1.402679 7.698306 28 C 9.879653 4.415258 12.209358 2.425239 9.864269 29 C 9.060594 4.958141 10.992466 2.425382 8.634757 30 C 9.979930 5.222075 12.164128 2.803843 9.679853 31 C 11.201548 6.627850 13.434245 4.233172 10.750050 32 H 4.947331 4.214903 4.833763 5.688160 6.037777 33 H 3.205688 3.820983 6.133926 4.623992 3.869280 34 H 2.649134 4.593439 5.115245 6.025278 4.136432 35 H 6.397498 4.862031 5.743171 4.889224 6.516802 36 H 6.149956 5.780856 4.329904 6.392614 6.577041 37 H 7.006400 4.633982 5.940663 5.357943 7.590262 38 H 3.680801 5.665397 5.137788 5.606111 3.147281 39 H 4.697100 7.280221 3.374801 7.422254 4.300535 40 H 5.026387 8.506838 2.162106 9.978850 6.313523 41 H 5.784522 9.435141 2.144341 9.843350 5.558582 42 H 1.081200 6.936452 5.155690 8.182338 3.147902 43 H 7.607424 1.080565 9.819371 2.949653 8.467680 44 H 3.133651 8.481641 6.222718 8.482713 1.081334 45 H 9.022599 2.737008 11.352024 2.164310 9.449638 46 H 7.310057 4.035908 8.850455 2.145746 6.970532 47 H 10.742382 5.077364 13.201397 3.408886 10.787341 48 H 9.372583 5.899550 11.143894 3.409092 8.716812 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810159 6.137403 8.076997 7.516405 8.392069 33 H 5.716605 4.913701 6.811570 6.150953 7.004331 34 H 7.061202 6.471629 8.276092 7.777707 8.598596 35 H 6.222068 4.681302 7.161944 5.866640 7.015289 36 H 7.683698 6.360609 8.741682 7.599538 8.710858 37 H 6.510970 5.556065 7.609422 6.806576 7.744230 38 H 6.936636 5.244687 7.785591 6.318011 7.521606 39 H 8.811549 7.019156 9.696231 8.094251 9.382624 40 H 11.148401 10.234076 12.384022 11.564587 12.581126 41 H 11.224394 9.493890 12.157797 10.573607 11.867263 42 H 9.172642 8.482757 10.282012 9.669711 10.513979 43 H 2.926499 4.321262 4.262383 5.322713 5.304160 44 H 9.613588 8.111432 10.314278 8.924658 10.002819 45 H 1.085160 3.403995 2.131364 3.873444 3.389584 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320177 3.263548 0.000000 34 H 9.958601 2.611846 1.780344 0.000000 35 H 8.257355 3.059554 4.242086 4.737531 0.000000 36 H 9.989855 2.501010 4.711167 4.534435 1.776647 37 H 9.054038 2.479002 4.849975 4.878904 1.774639 38 H 8.686717 4.034336 2.585392 3.458181 3.474123 39 H 10.530987 4.299395 4.528266 4.585515 3.528658 40 H 13.938377 4.494637 6.149185 4.652194 6.463425 41 H 13.012012 5.787591 6.604600 6.125180 5.557257 42 H 11.782231 4.908983 3.592256 2.550533 6.832417 43 H 6.639454 5.148673 4.663679 5.376070 5.918430 44 H 10.974828 6.969641 4.762683 5.188528 7.113231 45 H 4.582564 6.843822 5.922692 7.083066 6.687675 46 H 4.600573 5.566141 4.424564 5.963767 3.823649 47 H 2.673619 8.956555 7.701453 9.117118 8.181582 48 H 2.675608 8.044558 6.641033 8.301228 6.083898 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979243 4.812334 0.000000 39 H 3.136410 4.685589 2.431612 0.000000 40 H 4.968735 6.161684 6.061818 4.950633 0.000000 41 H 4.505100 6.273831 4.788150 2.502343 4.298725 42 H 6.416380 7.182850 4.510510 5.360222 4.660047 43 H 6.816811 5.595018 6.660497 8.341606 9.345371 44 H 7.260882 8.336727 3.672706 4.689559 7.132954 45 H 7.995301 6.722512 7.465065 9.317522 11.187415 46 H 5.528181 4.943601 4.332864 5.999812 9.475956 47 H 9.728087 8.523262 8.816512 10.754358 13.287975 48 H 7.844767 7.220351 6.403148 8.068165 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240039 0.000000 43 H 10.480481 7.601263 0.000000 44 H 5.831078 4.164493 9.289959 0.000000 45 H 11.663234 9.220821 2.266861 10.095175 0.000000 46 H 8.473813 7.927399 4.788896 7.359140 4.295808 47 H 13.209490 11.097331 4.713982 11.244219 2.455379 48 H 10.516999 10.071981 6.344097 8.886356 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702717086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. 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 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000301 -0.000001453 -0.000000994 2 9 0.000000182 -0.000001088 -0.000000336 3 9 -0.000000024 0.000000427 -0.000000015 4 8 -0.000000166 0.000000713 0.000000234 5 7 0.000000046 -0.000000564 0.000001137 6 7 0.000000178 -0.000000145 -0.000000698 7 7 -0.000000233 0.000000097 0.000001634 8 7 -0.000000200 -0.000000407 0.000002157 9 7 -0.000000115 0.000001311 -0.000000058 10 6 0.000000048 0.000000024 0.000000031 11 6 0.000000051 -0.000000093 -0.000000688 12 6 -0.000000037 -0.000000523 0.000000554 13 6 -0.000000021 0.000000107 0.000000024 14 6 0.000000099 0.000000426 -0.000001278 15 6 0.000000037 -0.000000382 -0.000000618 16 6 0.000000044 -0.000000509 -0.000000050 17 6 -0.000000116 0.000000762 0.000000140 18 6 0.000000064 -0.000000493 -0.000000639 19 6 0.000000144 -0.000000345 -0.000000086 20 6 -0.000000136 0.000000878 0.000000148 21 6 0.000000058 -0.000000923 0.000001795 22 6 0.000000264 -0.000001079 -0.000000826 23 6 -0.000000117 0.000000327 -0.000000173 24 6 0.000000061 -0.000000099 -0.000000533 25 6 -0.000000141 0.000000038 0.000002339 26 6 0.000000076 -0.000000489 -0.000000640 27 6 -0.000000095 0.000000632 -0.000000229 28 6 0.000000085 -0.000000099 -0.000000448 29 6 -0.000000139 0.000000986 -0.000000203 30 6 -0.000000033 0.000000633 -0.000000290 31 6 -0.000000136 0.000000971 -0.000000123 32 1 0.000000137 -0.000000644 -0.000000904 33 1 0.000000023 -0.000000632 0.000000624 34 1 0.000000126 -0.000001171 0.000000414 35 1 -0.000000036 0.000000891 -0.000001051 36 1 0.000000016 0.000000638 -0.000001267 37 1 0.000000110 0.000000307 -0.000001771 38 1 -0.000000090 0.000000608 0.000000786 39 1 -0.000000181 0.000001206 0.000000287 40 1 0.000000100 -0.000000804 -0.000000302 41 1 -0.000000211 0.000001410 0.000000254 42 1 -0.000000001 -0.000001431 0.000001588 43 1 0.000000262 -0.000001549 -0.000000914 44 1 -0.000000285 0.000000445 0.000002646 45 1 0.000000192 -0.000000987 -0.000000854 46 1 -0.000000102 0.000000888 -0.000000203 47 1 0.000000102 -0.000000358 -0.000000619 48 1 -0.000000194 0.000001543 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002646 RMS 0.000000723 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 0.000000032 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= -3.05D-11 DEPred=-1.55D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.91081383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 -0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 -0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 -0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 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2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 -0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13255 D5 -2.79057 0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 0.00000 0.00000 0.00001 0.00001 -0.71127 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 0.00000 0.00000 0.00000 0.00000 3.11001 D9 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 1.09354 -0.00000 0.00000 0.00000 0.00000 1.09354 D12 -3.12849 0.00000 0.00000 0.00000 0.00000 -3.12849 D13 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 D14 -2.08763 -0.00000 0.00000 0.00001 0.00001 -2.08762 D15 -0.02648 0.00000 0.00000 0.00001 0.00001 -0.02647 D16 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00550 D17 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D18 -3.11081 0.00000 0.00000 -0.00000 -0.00000 -3.11082 D19 0.03748 -0.00000 0.00000 -0.00001 -0.00001 0.03747 D20 -0.00657 -0.00000 0.00000 -0.00000 -0.00000 -0.00657 D21 -3.12136 -0.00000 0.00000 -0.00000 -0.00000 -3.12136 D22 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D23 -3.13377 0.00000 0.00000 0.00001 0.00001 -3.13376 D24 0.00493 -0.00000 0.00000 -0.00000 -0.00000 0.00493 D25 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D26 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D27 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13872 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0.00000 -0.00000 -0.00000 1.13463 D48 -3.08908 0.00000 0.00000 -0.00000 -0.00000 -3.08908 D49 0.05976 0.00000 0.00000 -0.00000 -0.00000 0.05976 D50 1.13461 0.00000 0.00000 -0.00000 -0.00000 1.13461 D51 -1.99974 0.00000 0.00000 -0.00000 -0.00000 -1.99974 D52 -0.97765 -0.00000 0.00000 -0.00000 -0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 0.00000 0.00000 0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 0.00000 0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 0.00000 0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 0.00000 0.00000 -1.06945 D58 3.11187 -0.00000 0.00000 0.00000 0.00000 3.11187 D59 1.02159 0.00000 0.00000 0.00000 0.00000 1.02160 D60 -3.11832 0.00000 0.00000 0.00000 0.00000 -3.11832 D61 1.06301 0.00000 0.00000 0.00000 0.00000 1.06301 D62 -1.02727 0.00000 0.00000 0.00000 0.00000 -1.02727 D63 1.93800 0.00000 0.00000 0.00002 0.00002 1.93802 D64 -1.23222 0.00000 0.00000 0.00001 0.00001 -1.23221 D65 -2.16753 0.00000 0.00000 0.00001 0.00001 -2.16751 D66 0.94543 0.00000 0.00000 0.00001 0.00001 0.94545 D67 -0.10039 0.00000 0.00000 0.00001 0.00001 -0.10037 D68 3.01257 0.00000 0.00000 0.00001 0.00001 3.01259 D69 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D70 -3.13973 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D71 3.13582 0.00000 0.00000 -0.00000 -0.00000 3.13582 D72 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D73 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D74 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D75 0.00422 0.00000 0.00000 0.00000 0.00000 0.00422 D76 -3.12857 0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D80 -3.13924 0.00000 0.00000 0.00000 0.00000 -3.13924 D81 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D83 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D84 -0.00872 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0.00001 0.01370 D103 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12864 -0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 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 0.000035 0.000004 NO Predicted change in Energy=-1.140696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730762 2.573135 2 9 0 -3.567915 -1.090227 1.752935 3 9 0 -7.014352 -1.105422 -1.411745 4 8 0 -0.869917 0.259104 -1.274033 5 7 0 -2.106296 2.040716 0.703469 6 7 0 1.543498 -1.027875 0.242235 7 7 0 -1.797446 2.734066 -0.414104 8 7 0 -3.462410 3.760865 0.708579 9 7 0 8.630845 0.988235 -1.660687 10 6 0 -1.555182 -0.221023 -0.146508 11 6 0 -0.890262 -1.574986 0.260692 12 6 0 -1.417044 0.802581 1.005368 13 6 0 -3.035684 -0.462145 -0.472676 14 6 0 -0.804283 -2.529817 -0.933110 15 6 0 0.472513 -1.397066 0.874958 16 6 0 -3.968320 -0.881651 0.476794 17 6 0 -3.517377 -0.273639 -1.770356 18 6 0 2.644709 -0.978645 1.067318 19 6 0 -5.305813 -1.104428 0.193785 20 6 0 -4.851179 -0.484636 -2.105992 21 6 0 -3.101071 2.664952 1.355254 22 6 0 2.396620 -1.327567 2.372469 23 6 0 -5.725538 -0.896827 -1.112138 24 6 0 3.938122 -0.566814 0.502326 25 6 0 -2.640821 3.753587 -0.366406 26 6 0 5.121914 -0.609018 1.254144 27 6 0 3.997740 -0.117058 -0.824954 28 6 0 6.328517 -0.209960 0.703445 29 6 0 5.199904 0.283686 -1.386334 30 6 0 6.375425 0.240858 -0.624063 31 6 0 7.618754 0.652858 -1.196229 32 1 0 -1.537155 -2.017066 1.025092 33 1 0 -0.355832 1.022703 1.147665 34 1 0 -1.831613 0.413290 1.935261 35 1 0 -0.144045 -2.117032 -1.697062 36 1 0 -1.793266 -2.690981 -1.369756 37 1 0 -0.407330 -3.496465 -0.612078 38 1 0 -1.048421 1.217779 -1.335583 39 1 0 -2.809549 0.040304 -2.529204 40 1 0 -5.992641 -1.428027 0.966608 41 1 0 -5.212723 -0.335085 -3.117048 42 1 0 -3.517926 2.295173 2.281802 43 1 0 3.079459 -1.364572 3.209119 44 1 0 -2.653835 4.514877 -1.134229 45 1 0 5.107766 -0.963872 2.279547 46 1 0 3.082821 -0.086438 -1.406056 47 1 0 7.238776 -0.247476 1.292395 48 1 0 5.236057 0.631760 -2.413269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622019 4.273455 6.295631 0.000000 5 N 5.083352 3.611165 6.201720 2.934840 0.000000 6 N 2.562674 5.330351 8.716563 3.127293 4.790615 7 N 5.942574 4.738758 6.553858 2.779429 1.350959 8 N 7.164034 4.963356 6.386925 4.786867 2.190430 9 N 9.355744 12.836765 15.786626 9.536541 11.044597 10 C 3.867719 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680115 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917429 14 C 3.915044 4.113990 6.389284 2.810448 5.026271 15 C 1.751724 4.146089 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472571 17 C 6.256465 3.617036 3.612382 2.745759 3.669768 18 C 2.539318 6.251337 9.972928 4.400743 5.641008 19 C 6.530436 2.334832 2.344533 4.867328 4.515376 20 C 7.399081 4.111548 2.355137 4.134701 4.669567 21 C 5.965359 3.804926 6.098014 4.204677 1.343158 22 C 1.713465 6.001318 10.145739 5.146335 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627488 11.131508 5.191805 6.585944 25 C 7.083216 5.367834 6.620458 4.021355 2.089085 26 C 4.708441 8.717423 12.435527 6.561048 7.718247 27 C 4.974109 8.051813 11.071918 4.902781 6.652166 28 C 6.082935 9.990779 13.539130 7.479833 8.729926 29 C 6.292520 9.413676 12.293019 6.070910 7.799678 30 C 6.769715 10.309797 13.480321 7.274461 8.771626 31 C 8.195134 11.699465 14.739939 8.498155 10.005578 32 H 2.771163 2.347929 6.063742 3.303351 4.110105 33 H 3.289657 3.892082 7.444151 2.590750 2.073110 34 H 3.410944 2.304029 6.353717 3.353833 2.059437 35 H 4.378509 4.967865 6.950243 2.520291 5.186506 36 H 4.785717 3.932301 5.456693 3.092691 5.175443 37 H 3.819354 4.623047 7.071725 3.841415 5.939488 38 H 5.213692 4.605831 6.402765 0.977092 2.440093 39 H 6.464827 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215851 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869577 3.426825 6.118115 4.878677 2.132741 43 H 2.448619 6.810529 11.104259 6.191328 6.690764 44 H 8.018339 6.370906 7.118910 4.616656 3.130240 45 H 4.440945 8.692567 12.672467 7.060899 7.972093 46 H 4.900066 7.430956 10.148461 3.970009 5.991813 47 H 6.784565 10.849281 14.532725 8.520216 9.639140 48 H 7.115454 9.891027 12.413435 6.222512 8.099960 6 7 8 9 10 6 N 0.000000 7 N 5.073943 0.000000 8 N 6.943243 2.255401 0.000000 9 N 7.610275 10.646649 12.631219 0.000000 10 C 3.225516 2.977054 4.497124 10.368712 0.000000 11 C 2.494566 4.454914 5.940358 10.045559 1.562417 12 C 3.563391 2.426982 3.608746 10.397229 1.547147 13 C 4.669053 3.428181 4.405822 11.816212 1.535060 14 C 3.024788 5.381840 7.023778 10.095925 2.552081 15 C 1.297555 4.886783 6.489650 8.870035 2.556955 16 C 5.518745 4.310430 4.675748 12.915272 2.578405 17 C 5.498350 3.720735 4.735542 12.214075 2.547520 18 C 1.376899 5.975916 7.738769 6.866181 4.436941 19 C 6.849911 5.235666 5.228214 14.214385 3.868260 20 C 6.833826 4.748454 5.279656 13.569547 3.843523 21 C 6.037203 2.198828 1.322792 12.228865 3.601933 22 C 2.314201 6.469315 7.936555 7.777843 4.815228 23 C 7.395295 5.394492 5.489158 14.490000 4.333708 24 C 2.452437 6.680749 8.575501 5.396151 5.542288 25 C 6.382896 1.324001 1.353016 11.677876 4.126075 26 C 3.742253 7.863638 9.648011 4.833224 6.833445 27 C 2.826974 6.471622 8.546569 4.835885 5.595180 28 C 4.876280 8.714786 10.565497 3.510769 7.929392 29 C 4.212094 7.477466 9.566353 3.513262 6.886442 30 C 5.070274 8.547280 10.533251 2.592311 7.958387 31 C 6.465507 9.675122 11.665342 1.162981 9.275058 32 H 3.328932 4.971146 6.098465 10.937708 2.144467 33 H 2.938049 2.728761 4.164271 9.415327 2.158745 34 H 4.041617 3.302527 3.920523 11.078105 2.193748 35 H 2.791942 5.283263 7.165774 9.308206 2.826725 36 H 4.061826 5.508577 6.980819 11.058181 2.766534 37 H 3.260293 6.386793 7.984139 10.143999 3.501833 38 H 3.774985 1.925952 4.058722 9.687443 1.934130 39 H 5.269811 3.571324 4.975142 11.512406 2.705359 40 H 7.581440 6.068693 5.778689 15.052818 4.731482 41 H 7.577023 5.328199 5.871611 13.982723 4.713250 42 H 6.389092 3.228093 2.150899 12.839156 4.010024 43 H 3.357817 7.328764 8.678643 7.750393 5.835052 44 H 7.087620 2.103157 2.149015 11.834625 4.960986 45 H 4.105940 8.283264 9.911558 5.634558 7.129688 46 H 2.443908 5.723306 7.881210 5.656883 4.807874 47 H 5.843633 9.667215 11.442159 3.490778 8.910939 48 H 4.841599 7.608319 9.757077 3.495431 7.210158 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902737 3.872679 2.486452 0.000000 16 C 3.162572 3.102424 1.395453 3.836067 4.488339 17 C 3.566566 3.643389 1.396974 3.626595 4.917214 18 C 3.674545 4.435588 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825692 20 C 4.741195 4.809446 2.442182 4.683565 6.169303 21 C 4.905387 2.535113 3.622754 6.123518 5.431499 22 C 3.914640 4.577175 6.193038 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188203 6.527988 24 C 4.938430 5.550324 7.042411 5.329565 3.583102 25 C 5.643705 3.476756 4.235517 6.570783 6.145166 26 C 6.169789 6.694212 8.339657 6.602527 4.730933 27 C 5.215050 5.789275 7.050690 5.375177 4.117687 28 C 7.360034 7.817296 9.441140 7.677037 5.977577 29 C 6.577041 7.055033 8.319612 6.646163 5.503326 30 C 7.541239 7.980799 9.438544 7.701972 6.306682 31 C 8.915675 9.301349 10.737030 9.008119 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764700 1.090007 2.830960 4.236135 3.116188 35 H 2.164129 4.177055 3.549555 1.090838 2.741128 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702919 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741526 3.777044 3.746617 39 H 3.751846 3.874704 2.129061 3.629618 4.942295 40 H 5.153076 5.090501 3.427544 5.633997 6.465878 41 H 5.624070 5.718022 3.427586 5.387093 7.027505 42 H 5.095845 2.875903 3.927150 6.401565 5.615643 43 H 4.949361 5.456337 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035296 7.286220 6.982976 45 H 6.358111 6.878738 8.610589 6.908377 4.862725 46 H 4.558422 5.182095 6.200682 4.615556 3.706006 47 H 8.301081 8.724003 10.427180 8.651749 6.875909 48 H 7.039288 7.481979 8.566459 6.976543 6.133508 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640052 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755291 4.310228 6.809751 4.518642 4.996300 22 C 6.656192 7.297199 1.373577 8.007742 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799711 1.470285 9.264695 9.168528 25 C 4.894760 4.354075 7.237846 5.569228 5.086686 26 C 9.127484 9.159553 2.511587 10.493202 10.524665 27 C 8.107852 7.575967 2.480669 9.411101 8.948717 28 C 10.321212 10.152112 3.780704 11.679789 11.530568 29 C 9.427916 8.743516 3.760706 10.714183 10.106063 30 C 10.462552 9.972273 4.273898 11.786857 11.347207 31 C 11.807372 11.189344 5.703207 13.117341 12.554712 32 H 2.738680 3.843871 4.309070 3.965699 4.809864 33 H 4.138443 4.493408 3.607644 5.471461 5.750348 34 H 2.893012 4.128591 4.767417 4.172083 5.124040 35 H 4.569124 3.844845 4.088382 5.589679 4.998905 36 H 3.378503 2.996094 5.344815 4.159303 3.841983 37 H 4.550115 4.626079 4.298223 5.510571 5.572315 38 H 4.027174 2.917036 4.923151 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866590 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925375 3.400319 1.084118 42 H 3.681456 4.797789 7.083144 4.371915 5.362615 43 H 7.574299 8.336878 2.219292 8.914746 9.587477 44 H 5.783233 4.907163 7.943561 6.353990 5.546871 45 H 9.253757 9.553597 2.745245 10.621337 10.892347 46 H 7.341396 6.612894 2.665625 8.600290 7.974762 47 H 11.254617 11.183736 4.657330 12.621728 12.560744 48 H 9.765421 8.823587 4.628496 10.997368 10.153477 21 22 23 24 25 21 C 0.000000 22 C 6.870193 0.000000 23 C 5.065780 8.848586 0.000000 24 C 7.792436 2.540159 9.803149 0.000000 25 C 2.088318 7.661291 5.630093 7.918527 0.000000 26 C 8.851361 3.032192 11.106275 1.402987 9.050887 27 C 7.930070 3.775239 9.758722 1.402678 7.698224 28 C 9.879632 4.415258 12.209356 2.425239 9.864245 29 C 9.060515 4.958138 10.992456 2.425382 8.634665 30 C 9.979876 5.222074 12.164122 2.803842 9.679791 31 C 11.201485 6.627849 13.434237 4.233171 10.749978 32 H 4.947337 4.214904 4.833761 5.688161 6.037780 33 H 3.205685 3.820982 6.133926 4.623967 3.869279 34 H 2.649135 4.593440 5.115242 6.025260 4.136433 35 H 6.397500 4.862028 5.743178 4.889230 6.516801 36 H 6.149964 5.780855 4.329910 6.392620 6.577045 37 H 7.006404 4.633980 5.940666 5.357957 7.590263 38 H 3.680800 5.665398 5.137793 5.606094 3.147279 39 H 4.697103 7.280224 3.374801 7.422253 4.300539 40 H 5.026400 8.506834 2.162106 9.978843 6.313537 41 H 5.784530 9.435143 2.144341 9.843350 5.558592 42 H 1.081201 6.936449 5.155700 8.182308 3.147903 43 H 7.607420 1.080565 9.819370 2.949652 8.467676 44 H 3.133651 8.481637 6.222732 8.482676 1.081334 45 H 9.022621 2.737010 11.352026 2.164310 9.449661 46 H 7.309960 4.035905 8.850442 2.145746 6.970420 47 H 10.742376 5.077365 13.201397 3.408886 10.787334 48 H 9.372478 5.899547 11.143881 3.409092 8.716689 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137407 8.076997 7.516408 8.392071 33 H 5.716603 4.913641 6.811557 6.150894 7.004293 34 H 7.061202 6.471585 8.276082 7.777662 8.598567 35 H 6.222061 4.681330 7.161943 5.866668 7.015303 36 H 7.683692 6.360632 8.741682 7.599562 8.710870 37 H 6.510965 5.556109 7.609425 6.806621 7.744256 38 H 6.936634 5.244642 7.785582 6.317963 7.521577 39 H 8.811551 7.019146 9.696232 8.094240 9.382619 40 H 11.148398 10.234063 12.384017 11.564573 12.581116 41 H 11.224396 9.493886 12.157798 10.573602 11.867260 42 H 9.172635 8.482690 10.281992 9.669636 10.513927 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613578 8.111345 10.314251 8.924559 10.002752 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320135 3.263548 0.000000 34 H 9.958568 2.611847 1.780343 0.000000 35 H 8.257371 3.059554 4.242082 4.737529 0.000000 36 H 9.989870 2.501010 4.711165 4.534436 1.776647 37 H 9.054067 2.479002 4.849971 4.878904 1.774639 38 H 8.686684 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299393 4.528267 4.585513 3.528664 40 H 13.938365 4.494635 6.149185 4.652192 6.463430 41 H 13.012009 5.787589 6.604601 6.125177 5.557265 42 H 11.782171 4.908990 3.592254 2.550534 6.832421 43 H 6.639451 5.148674 4.663678 5.376071 5.918427 44 H 10.974750 6.969643 4.762681 5.188529 7.113230 45 H 4.582564 6.843818 5.922714 7.083085 6.687654 46 H 4.600573 5.566146 4.424480 5.963707 3.823698 47 H 2.673619 8.956554 7.701452 9.117118 8.181574 48 H 2.675608 8.044564 6.640957 8.301169 6.083939 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979242 4.812333 0.000000 39 H 3.136410 4.685591 2.431615 0.000000 40 H 4.968742 6.161687 6.061822 4.950633 0.000000 41 H 4.505104 6.273835 4.788154 2.502344 4.298725 42 H 6.416390 7.182855 4.510511 5.360225 4.660061 43 H 6.816810 5.595016 6.660498 8.341609 9.345367 44 H 7.260884 8.336727 3.672704 4.689563 7.132969 45 H 7.995284 6.722485 7.465078 9.317528 11.187416 46 H 5.528217 4.943666 4.332794 5.999796 9.475938 47 H 9.728081 8.523255 8.816511 10.754361 13.287973 48 H 7.844801 7.220412 6.403084 8.068149 11.905879 41 42 43 44 45 41 H 0.000000 42 H 6.240046 0.000000 43 H 10.480482 7.601259 0.000000 44 H 5.831090 4.164493 9.289954 0.000000 45 H 11.663237 9.220843 2.266869 10.095197 0.000000 46 H 8.473805 7.927310 4.788891 7.359023 4.295808 47 H 13.209493 11.097325 4.713984 11.244210 2.455381 48 H 10.516991 10.071884 6.344092 8.886222 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708765784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3497. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 1639 1444. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000192 -0.000001223 -0.000000913 2 9 0.000000152 -0.000001131 -0.000000223 3 9 -0.000000059 0.000000408 -0.000000053 4 8 -0.000000062 0.000000553 0.000000235 5 7 -0.000000135 -0.000000401 0.000001463 6 7 0.000000065 0.000000066 -0.000000602 7 7 -0.000000104 0.000000168 0.000001645 8 7 -0.000000105 -0.000000641 0.000002469 9 7 -0.000000191 0.000001258 -0.000000025 10 6 -0.000000043 -0.000000042 0.000000116 11 6 0.000000103 -0.000000273 -0.000000783 12 6 0.000000072 -0.000000667 0.000000610 13 6 0.000000002 0.000000118 -0.000000109 14 6 0.000000024 0.000000446 -0.000001274 15 6 0.000000147 -0.000000549 -0.000000654 16 6 0.000000013 -0.000000414 -0.000000191 17 6 -0.000000071 0.000000782 0.000000223 18 6 0.000000106 -0.000000459 -0.000000732 19 6 0.000000066 -0.000000370 -0.000000170 20 6 -0.000000162 0.000000889 0.000000139 21 6 -0.000000075 -0.000000935 0.000001588 22 6 0.000000212 -0.000001234 -0.000000805 23 6 0.000000019 0.000000326 0.000000038 24 6 0.000000075 -0.000000067 -0.000000529 25 6 -0.000000249 0.000000095 0.000002117 26 6 0.000000147 -0.000000413 -0.000000623 27 6 -0.000000032 0.000000623 -0.000000368 28 6 0.000000021 -0.000000083 -0.000000515 29 6 -0.000000100 0.000000956 -0.000000132 30 6 -0.000000064 0.000000640 -0.000000308 31 6 -0.000000140 0.000000980 -0.000000130 32 1 0.000000215 -0.000000609 -0.000000925 33 1 0.000000036 -0.000000652 0.000000614 34 1 0.000000126 -0.000001097 0.000000373 35 1 -0.000000027 0.000000886 -0.000001073 36 1 0.000000042 0.000000642 -0.000001252 37 1 0.000000112 0.000000293 -0.000001791 38 1 -0.000000211 0.000000692 0.000000785 39 1 -0.000000181 0.000001213 0.000000254 40 1 0.000000144 -0.000000806 -0.000000292 41 1 -0.000000208 0.000001414 0.000000219 42 1 0.000000106 -0.000001329 0.000001434 43 1 0.000000308 -0.000001606 -0.000000884 44 1 -0.000000302 0.000000519 0.000002627 45 1 0.000000212 -0.000000987 -0.000000813 46 1 -0.000000085 0.000000880 -0.000000218 47 1 0.000000107 -0.000000364 -0.000000570 48 1 -0.000000217 0.000001507 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002627 RMS 0.000000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000033 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.09D-11 DEPred=-1.14D-11 R=-9.57D-01 Trust test=-9.57D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.81360786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 -0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 -0.00000 0.00000 -0.00000 -0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 -0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92076 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20828 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13255 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71127 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11001 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99090 -0.00000 0.00000 -0.00000 -0.00000 -0.99090 D11 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3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.148970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730733 2.573137 2 9 0 -3.567919 -1.090237 1.752928 3 9 0 -7.014343 -1.105432 -1.411767 4 8 0 -0.869917 0.259129 -1.274020 5 7 0 -2.106317 2.040717 0.703490 6 7 0 1.543504 -1.027865 0.242234 7 7 0 -1.797471 2.734079 -0.414076 8 7 0 -3.462455 3.760847 0.708605 9 7 0 8.630866 0.988173 -1.660707 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890256 -1.574973 0.260690 12 6 0 -1.417055 0.802586 1.005382 13 6 0 -3.035682 -0.462139 -0.472677 14 6 0 -0.804273 -2.529797 -0.933118 15 6 0 0.472518 -1.397050 0.874957 16 6 0 -3.968320 -0.881656 0.476786 17 6 0 -3.517371 -0.273627 -1.770358 18 6 0 2.644714 -0.978632 1.067317 19 6 0 -5.305811 -1.104438 0.193770 20 6 0 -4.851171 -0.484629 -2.106001 21 6 0 -3.101106 2.664934 1.355274 22 6 0 2.396622 -1.327545 2.372470 23 6 0 -5.725531 -0.896832 -1.112153 24 6 0 3.938130 -0.566813 0.502323 25 6 0 -2.640860 3.753588 -0.366376 26 6 0 5.121915 -0.608982 1.254153 27 6 0 3.997758 -0.117105 -0.824973 28 6 0 6.328522 -0.209940 0.703450 29 6 0 5.199925 0.283623 -1.386357 30 6 0 6.375440 0.240828 -0.624075 31 6 0 7.618773 0.652810 -1.196246 32 1 0 -1.537146 -2.017061 1.025088 33 1 0 -0.355845 1.022716 1.147681 34 1 0 -1.831622 0.413286 1.935272 35 1 0 -0.144038 -2.117004 -1.697068 36 1 0 -1.793255 -2.690963 -1.369764 37 1 0 -0.407314 -3.496444 -0.612092 38 1 0 -1.048430 1.217802 -1.335566 39 1 0 -2.809542 0.040324 -2.529202 40 1 0 -5.992639 -1.428046 0.966589 41 1 0 -5.212711 -0.335074 -3.117057 42 1 0 -3.517961 2.295143 2.281817 43 1 0 3.079461 -1.364551 3.209120 44 1 0 -2.653880 4.514884 -1.134192 45 1 0 5.107760 -0.963794 2.279571 46 1 0 3.082845 -0.086511 -1.406085 47 1 0 7.238775 -0.247429 1.292411 48 1 0 5.236086 0.631658 -2.413306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435140 0.000000 3 F 8.743745 4.679035 0.000000 4 O 4.622009 4.273455 6.295631 0.000000 5 N 5.083337 3.611160 6.201716 2.934841 0.000000 6 N 2.562674 5.330360 8.716564 3.127296 4.790632 7 N 5.942560 4.738753 6.553853 2.779432 1.350959 8 N 7.164019 4.963340 6.386905 4.786866 2.190430 9 N 9.355745 12.836784 15.786630 9.536556 11.044654 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103485 6.365691 2.391585 3.840325 12 C 3.680100 2.961050 6.388487 2.406320 1.448859 13 C 5.016752 2.372994 4.138291 2.419280 2.917427 14 C 3.915051 4.113990 6.389279 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027072 4.300934 16 C 5.226467 1.353649 3.590956 3.737220 3.472566 17 C 6.256460 3.617036 3.612382 2.745759 3.669767 18 C 2.539318 6.251346 9.972929 4.400744 5.641023 19 C 6.530437 2.334832 2.344533 4.867328 4.515371 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965344 3.804912 6.098000 4.204675 1.343158 22 C 1.713465 6.001325 10.145740 5.146329 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627500 11.131510 5.191810 6.585972 25 C 7.083202 5.367823 6.620443 4.021357 2.089085 26 C 4.708441 8.717430 12.435528 6.561046 7.718256 27 C 4.974111 8.051834 11.071923 4.902801 6.652227 28 C 6.082935 9.990789 13.539132 7.479835 8.729946 29 C 6.292521 9.413697 12.293025 6.070931 7.799745 30 C 6.769716 10.309814 13.480325 7.274473 8.771672 31 C 8.195135 11.699483 14.739943 8.498169 10.005631 32 H 2.771163 2.347933 6.063745 3.303351 4.110103 33 H 3.289642 3.892083 7.444151 2.590748 2.073110 34 H 3.410929 2.304030 6.353721 3.353833 2.059436 35 H 4.378516 4.967865 6.950235 2.520293 5.186508 36 H 4.785723 3.932297 5.456687 3.092695 5.175441 37 H 3.819368 4.623048 7.071721 3.841416 5.939489 38 H 5.213682 4.605829 6.402760 0.977092 2.440095 39 H 6.464822 4.493321 4.499085 2.320668 3.866057 40 H 6.931586 2.571326 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754969 5.467235 42 H 5.869562 3.426809 6.118101 4.878675 2.132741 43 H 2.448618 6.810536 11.104261 6.191322 6.690764 44 H 8.018326 6.370895 7.118893 4.616658 3.130240 45 H 4.440945 8.692568 12.672467 7.060890 7.972078 46 H 4.900067 7.430981 10.148469 3.970042 5.991895 47 H 6.784564 10.849287 14.532726 8.520214 9.639149 48 H 7.115455 9.891052 12.413442 6.222541 8.100046 6 7 8 9 10 6 N 0.000000 7 N 5.073961 0.000000 8 N 6.943262 2.255401 0.000000 9 N 7.610275 10.646712 12.631301 0.000000 10 C 3.225522 2.977056 4.497120 10.368729 0.000000 11 C 2.494566 4.454917 5.940355 10.045558 1.562417 12 C 3.563405 2.426982 3.608746 10.397268 1.547147 13 C 4.669057 3.428179 4.405811 11.816224 1.535060 14 C 3.024783 5.381843 7.023772 10.095907 2.552082 15 C 1.297555 4.886787 6.489652 8.870035 2.556954 16 C 5.518750 4.310425 4.675732 12.915287 2.578404 17 C 5.498350 3.720733 4.735531 12.214082 2.547520 18 C 1.376899 5.975932 7.738789 6.866181 4.436945 19 C 6.849914 5.235661 5.228194 14.214396 3.868260 20 C 6.833826 4.748450 5.279641 13.569552 3.843523 21 C 6.037221 2.198828 1.322792 12.228934 3.601929 22 C 2.314201 6.469316 7.936559 7.777844 4.815226 23 C 7.395297 5.394487 5.489139 14.490007 4.333707 24 C 2.452437 6.680778 8.575538 5.396151 5.542296 25 C 6.382915 1.324002 1.353016 11.677955 4.126074 26 C 3.742254 7.863647 9.648028 4.833224 6.833447 27 C 2.826973 6.471690 8.546646 4.835884 5.595201 28 C 4.876281 8.714807 10.565529 3.510769 7.929398 29 C 4.212092 7.477541 9.566440 3.513262 6.886464 30 C 5.070274 8.547331 10.533316 2.592311 7.958402 31 C 6.465506 9.675180 11.665417 1.162981 9.275074 32 H 3.328931 4.971146 6.098458 10.937705 2.144467 33 H 2.938068 2.728761 4.164274 9.415370 2.158745 34 H 4.041630 3.302527 3.920522 11.078141 2.193748 35 H 2.791937 5.283268 7.165772 9.308189 2.826725 36 H 4.061822 5.508579 6.980809 11.058164 2.766534 37 H 3.260284 6.386796 7.984134 10.143968 3.501833 38 H 3.774996 1.925955 4.058722 9.687477 1.934129 39 H 5.269810 3.571325 4.975136 11.512412 2.705360 40 H 7.581444 6.068687 5.778668 15.052830 4.731482 41 H 7.577021 5.328197 5.871597 13.982724 4.713250 42 H 6.389109 3.228093 2.150898 12.839223 4.010020 43 H 3.357817 7.328764 8.678649 7.750395 5.835050 44 H 7.087641 2.103157 2.149015 11.834711 4.960985 45 H 4.105943 8.283249 9.911547 5.634557 7.129682 46 H 2.443905 5.723399 7.881309 5.656882 4.807904 47 H 5.843634 9.667224 11.442178 3.490778 8.910941 48 H 4.841597 7.608417 9.757190 3.495431 7.210186 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836065 4.488342 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435599 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854417 5.825695 20 C 4.741194 4.809447 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622744 6.123513 5.431502 22 C 3.914640 4.577174 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188199 6.527989 24 C 4.938430 5.550345 7.042417 5.329558 3.583102 25 C 5.643704 3.476756 4.235510 6.570782 6.145169 26 C 6.169790 6.694217 8.339658 6.602529 4.730934 27 C 5.215048 5.789320 7.050705 5.375154 4.117686 28 C 7.360034 7.817310 9.441144 7.677034 5.977577 29 C 6.577040 7.055081 8.319627 6.646138 5.503325 30 C 7.541239 7.980832 9.438554 7.701958 6.306682 31 C 8.915674 9.301386 10.737042 9.008103 7.717562 32 H 1.094629 2.822272 2.628058 2.152805 2.108484 33 H 2.796487 1.093103 3.465817 4.141395 2.572125 34 H 2.764700 1.090007 2.830963 4.236135 3.116190 35 H 2.164129 4.177057 3.549551 1.090838 2.741129 36 H 2.172377 4.241194 2.704819 1.093032 3.441906 37 H 2.164955 4.702920 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746618 39 H 3.751845 3.874705 2.129061 3.629615 4.942293 40 H 5.153077 5.090500 3.427544 5.633993 6.465881 41 H 5.624069 5.718022 3.427586 5.387089 7.027504 42 H 5.095840 2.875903 3.927141 6.401558 5.615644 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035289 7.286220 6.982980 45 H 6.358114 6.878726 8.610585 6.908391 4.862728 46 H 4.558419 5.182158 6.200703 4.615520 3.706005 47 H 8.301082 8.724008 10.427181 8.651752 6.875910 48 H 7.039285 7.482040 8.566479 6.976510 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640057 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755277 4.310220 6.809768 4.518626 4.996289 22 C 6.656195 7.297197 1.373577 8.007745 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912758 7.799713 1.470285 9.264701 9.168529 25 C 4.894748 4.354067 7.237865 5.569214 5.086675 26 C 9.127488 9.159552 2.511588 10.493205 10.524663 27 C 8.107868 7.575976 2.480669 9.411113 8.948723 28 C 10.321218 10.152112 3.780704 11.679794 11.530568 29 C 9.427932 8.743525 3.760706 10.714196 10.106069 30 C 10.462564 9.972278 4.273898 11.786867 11.347210 31 C 11.807385 11.189351 5.703207 13.117352 12.554716 32 H 2.738683 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493407 3.607659 5.471462 5.750347 34 H 2.893015 4.128594 4.767428 4.172086 5.124043 35 H 4.569121 3.844839 4.088380 5.589674 4.998897 36 H 3.378498 2.996091 5.344812 4.159297 3.841979 37 H 4.550114 4.626076 4.298217 5.510569 5.572311 38 H 4.027171 2.917032 4.923157 5.084974 4.237061 39 H 3.350937 1.084173 6.612271 3.867353 2.150099 40 H 2.153211 3.866590 8.649624 1.083376 3.410835 41 H 3.842261 2.166000 8.925374 3.400319 1.084118 42 H 3.681441 4.797781 7.083161 4.371899 5.362605 43 H 7.574303 8.336876 2.219293 8.914750 9.587476 44 H 5.783221 4.907154 7.943580 6.353975 5.546858 45 H 9.253757 9.553593 2.745246 10.621337 10.892343 46 H 7.341416 6.612908 2.665625 8.600305 7.974771 47 H 11.254620 11.183734 4.657330 12.621732 12.560743 48 H 9.765441 8.823600 4.628496 10.997384 10.153486 21 22 23 24 25 21 C 0.000000 22 C 6.870196 0.000000 23 C 5.065766 8.848587 0.000000 24 C 7.792468 2.540160 9.803153 0.000000 25 C 2.088318 7.661294 5.630079 7.918562 0.000000 26 C 8.851374 3.032192 11.106275 1.402987 9.050901 27 C 7.930138 3.775241 9.758729 1.402679 7.698301 28 C 9.879659 4.415258 12.209359 2.425239 9.864274 29 C 9.060591 4.958140 10.992464 2.425382 8.634752 30 C 9.979932 5.222075 12.164127 2.803843 9.679853 31 C 11.201549 6.627850 13.434244 4.233172 10.750050 32 H 4.947330 4.214903 4.833764 5.688160 6.037777 33 H 3.205688 3.820983 6.133926 4.623993 3.869280 34 H 2.649134 4.593439 5.115246 6.025278 4.136432 35 H 6.397498 4.862030 5.743171 4.889223 6.516803 36 H 6.149955 5.780856 4.329904 6.392613 6.577041 37 H 7.006399 4.633982 5.940663 5.357943 7.590262 38 H 3.680800 5.665395 5.137788 5.606110 3.147281 39 H 4.697099 7.280220 3.374801 7.422253 4.300535 40 H 5.026384 8.506839 2.162106 9.978850 6.313521 41 H 5.784520 9.435140 2.144341 9.843349 5.558581 42 H 1.081200 6.936453 5.155686 8.182340 3.147902 43 H 7.607424 1.080565 9.819371 2.949653 8.467679 44 H 3.133651 8.481641 6.222716 8.482713 1.081334 45 H 9.022609 2.737008 11.352025 2.164310 9.449648 46 H 7.310048 4.035907 8.850452 2.145746 6.970521 47 H 10.742391 5.077364 13.201397 3.408886 10.787350 48 H 9.372575 5.899549 11.143892 3.409092 8.716803 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076997 7.516405 8.392069 33 H 5.716609 4.913696 6.811574 6.150950 7.004331 34 H 7.061206 6.471626 8.276095 7.777704 8.598596 35 H 6.222065 4.681305 7.161942 5.866642 7.015289 36 H 7.683695 6.360611 8.741679 7.599540 8.710857 37 H 6.510967 5.556070 7.609419 6.806580 7.744231 38 H 6.936637 5.244682 7.785592 6.318007 7.521605 39 H 8.811548 7.019153 9.696230 8.094248 9.382622 40 H 11.148403 10.234075 12.384024 11.564587 12.581126 41 H 11.224394 9.493888 12.157796 10.573604 11.867261 42 H 9.172649 8.482754 10.282018 9.669708 10.513981 43 H 2.926499 4.321262 4.262383 5.322712 5.304159 44 H 9.613594 8.111426 10.314283 8.924652 10.002819 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320177 3.263548 0.000000 34 H 9.958601 2.611845 1.780343 0.000000 35 H 8.257355 3.059554 4.242086 4.737531 0.000000 36 H 9.989854 2.501010 4.711167 4.534435 1.776647 37 H 9.054039 2.479002 4.849975 4.878904 1.774639 38 H 8.686715 4.034336 2.585391 3.458181 3.474124 39 H 10.530985 4.299395 4.528266 4.585516 3.528657 40 H 13.938377 4.494639 6.149186 4.652195 6.463425 41 H 13.012010 5.787592 6.604600 6.125181 5.557256 42 H 11.782232 4.908981 3.592257 2.550533 6.832416 43 H 6.639454 5.148673 4.663678 5.376070 5.918430 44 H 10.974828 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843821 5.922700 7.083072 6.687670 46 H 4.600573 5.566142 4.424555 5.963761 3.823655 47 H 2.673619 8.956554 7.701458 9.117122 8.181578 48 H 2.675608 8.044559 6.641027 8.301223 6.083902 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685588 2.431612 0.000000 40 H 4.968735 6.161685 6.061818 4.950633 0.000000 41 H 4.505100 6.273831 4.788150 2.502343 4.298725 42 H 6.416378 7.182848 4.510510 5.360220 4.660043 43 H 6.816811 5.595019 6.660495 8.341605 9.345372 44 H 7.260882 8.336728 3.672706 4.689560 7.132953 45 H 7.995297 6.722505 7.465068 9.317522 11.187418 46 H 5.528186 4.943610 4.332855 5.999808 9.475954 47 H 9.728083 8.523257 8.816514 10.754357 13.287978 48 H 7.844770 7.220358 6.403142 8.068161 11.905895 41 42 43 44 45 41 H 0.000000 42 H 6.240037 0.000000 43 H 10.480480 7.601264 0.000000 44 H 5.831078 4.164493 9.289958 0.000000 45 H 11.663234 9.220832 2.266863 10.095185 0.000000 46 H 8.473810 7.927391 4.788895 7.359128 4.295808 47 H 13.209489 11.097340 4.713983 11.244227 2.455380 48 H 10.516996 10.071975 6.344096 8.886345 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703523108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3371 2835. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3317 2889. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000314 -0.000001437 -0.000000988 2 9 0.000000186 -0.000001088 -0.000000363 3 9 -0.000000038 0.000000424 -0.000000028 4 8 -0.000000143 0.000000713 0.000000236 5 7 0.000000048 -0.000000633 0.000001158 6 7 0.000000097 -0.000000162 -0.000000642 7 7 -0.000000215 0.000000094 0.000001613 8 7 -0.000000134 -0.000000437 0.000002108 9 7 -0.000000129 0.000001311 -0.000000047 10 6 0.000000038 0.000000030 0.000000003 11 6 0.000000067 -0.000000089 -0.000000677 12 6 -0.000000020 -0.000000549 0.000000553 13 6 -0.000000040 0.000000097 0.000000111 14 6 0.000000087 0.000000449 -0.000001224 15 6 0.000000077 -0.000000425 -0.000000730 16 6 0.000000085 -0.000000495 -0.000000046 17 6 -0.000000147 0.000000762 0.000000095 18 6 0.000000098 -0.000000462 -0.000000604 19 6 0.000000119 -0.000000346 -0.000000116 20 6 -0.000000129 0.000000882 0.000000135 21 6 0.000000030 -0.000000827 0.000001780 22 6 0.000000261 -0.000001099 -0.000000832 23 6 -0.000000105 0.000000320 -0.000000137 24 6 0.000000048 -0.000000109 -0.000000535 25 6 -0.000000209 0.000000081 0.000002374 26 6 0.000000100 -0.000000465 -0.000000644 27 6 -0.000000076 0.000000622 -0.000000243 28 6 0.000000094 -0.000000102 -0.000000492 29 6 -0.000000123 0.000000991 -0.000000192 30 6 -0.000000050 0.000000616 -0.000000260 31 6 -0.000000130 0.000000974 -0.000000135 32 1 0.000000112 -0.000000642 -0.000000917 33 1 0.000000025 -0.000000620 0.000000627 34 1 0.000000108 -0.000001156 0.000000418 35 1 -0.000000021 0.000000899 -0.000001069 36 1 0.000000009 0.000000640 -0.000001263 37 1 0.000000117 0.000000308 -0.000001777 38 1 -0.000000095 0.000000609 0.000000770 39 1 -0.000000182 0.000001209 0.000000285 40 1 0.000000109 -0.000000805 -0.000000295 41 1 -0.000000209 0.000001409 0.000000258 42 1 -0.000000005 -0.000001452 0.000001608 43 1 0.000000271 -0.000001550 -0.000000906 44 1 -0.000000279 0.000000417 0.000002670 45 1 0.000000192 -0.000000989 -0.000000839 46 1 -0.000000112 0.000000894 -0.000000208 47 1 0.000000091 -0.000000356 -0.000000620 48 1 -0.000000194 0.000001542 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002670 RMS 0.000000723 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 0.000000034 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= -8.64D-12 DEPred=-9.15D-12 R= 9.44D-01 Trust test= 9.44D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.97053240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856378D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.106402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743402 -1.730762 2.573135 2 9 0 -3.567914 -1.090226 1.752936 3 9 0 -7.014353 -1.105422 -1.411744 4 8 0 -0.869918 0.259102 -1.274034 5 7 0 -2.106295 2.040716 0.703467 6 7 0 1.543498 -1.027876 0.242236 7 7 0 -1.797445 2.734065 -0.414107 8 7 0 -3.462407 3.760866 0.708577 9 7 0 8.630843 0.988239 -1.660685 10 6 0 -1.555182 -0.221024 -0.146508 11 6 0 -0.890262 -1.574987 0.260693 12 6 0 -1.417044 0.802581 1.005367 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804284 -2.529818 -0.933109 15 6 0 0.472513 -1.397067 0.874958 16 6 0 -3.968321 -0.881651 0.476795 17 6 0 -3.517377 -0.273640 -1.770356 18 6 0 2.644709 -0.978645 1.067318 19 6 0 -5.305813 -1.104428 0.193786 20 6 0 -4.851180 -0.484637 -2.105992 21 6 0 -3.101069 2.664954 1.355253 22 6 0 2.396620 -1.327567 2.372469 23 6 0 -5.725539 -0.896828 -1.112137 24 6 0 3.938122 -0.566814 0.502326 25 6 0 -2.640819 3.753587 -0.366409 26 6 0 5.121914 -0.609023 1.254142 27 6 0 3.997738 -0.117052 -0.824952 28 6 0 6.328518 -0.209964 0.703444 29 6 0 5.199902 0.283693 -1.386331 30 6 0 6.375425 0.240860 -0.624062 31 6 0 7.618753 0.652860 -1.196228 32 1 0 -1.537155 -2.017066 1.025093 33 1 0 -0.355831 1.022703 1.147663 34 1 0 -1.831613 0.413291 1.935260 35 1 0 -0.144045 -2.117034 -1.697061 36 1 0 -1.793266 -2.690982 -1.369755 37 1 0 -0.407331 -3.496466 -0.612076 38 1 0 -1.048420 1.217777 -1.335584 39 1 0 -2.809550 0.040302 -2.529204 40 1 0 -5.992641 -1.428026 0.966609 41 1 0 -5.212724 -0.335087 -3.117047 42 1 0 -3.517923 2.295176 2.281801 43 1 0 3.079459 -1.364571 3.209119 44 1 0 -2.653833 4.514876 -1.134232 45 1 0 5.107767 -0.963882 2.279544 46 1 0 3.082819 -0.086428 -1.406053 47 1 0 7.238777 -0.247484 1.292393 48 1 0 5.236054 0.631771 -2.413265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083353 3.611166 6.201721 2.934840 0.000000 6 N 2.562673 5.330351 8.716563 3.127293 4.790613 7 N 5.942575 4.738759 6.553859 2.779429 1.350959 8 N 7.164034 4.963357 6.386928 4.786867 2.190430 9 N 9.355744 12.836764 15.786626 9.536540 11.044594 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103483 6.365691 2.391585 3.840325 12 C 3.680115 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917429 14 C 3.915044 4.113990 6.389284 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472571 17 C 6.256465 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251336 9.972928 4.400743 5.641007 19 C 6.530436 2.334832 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965359 3.804927 6.098016 4.204677 1.343158 22 C 1.713465 6.001318 10.145739 5.146335 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002450 24 C 3.981113 7.627487 11.131508 5.191805 6.585943 25 C 7.083216 5.367835 6.620460 4.021355 2.089085 26 C 4.708440 8.717423 12.435527 6.561049 7.718249 27 C 4.974109 8.051812 11.071917 4.902779 6.652161 28 C 6.082935 9.990779 13.539130 7.479834 8.729927 29 C 6.292519 9.413674 12.293019 6.070908 7.799673 30 C 6.769715 10.309796 13.480321 7.274461 8.771623 31 C 8.195134 11.699464 14.739939 8.498155 10.005575 32 H 2.771163 2.347929 6.063741 3.303351 4.110105 33 H 3.289658 3.892082 7.444151 2.590750 2.073110 34 H 3.410945 2.304029 6.353717 3.353833 2.059437 35 H 4.378509 4.967866 6.950243 2.520291 5.186505 36 H 4.785717 3.932301 5.456694 3.092690 5.175443 37 H 3.819354 4.623047 7.071725 3.841415 5.939488 38 H 5.213693 4.605831 6.402765 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320668 3.866056 40 H 6.931583 2.571326 2.608550 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754969 5.467236 42 H 5.869578 3.426827 6.118117 4.878677 2.132741 43 H 2.448619 6.810529 11.104259 6.191328 6.690763 44 H 8.018339 6.370907 7.118912 4.616656 3.130240 45 H 4.440945 8.692568 12.672467 7.060901 7.972096 46 H 4.900066 7.430954 10.148461 3.970006 5.991804 47 H 6.784565 10.849281 14.532726 8.520217 9.639142 48 H 7.115454 9.891025 12.413435 6.222510 8.099953 6 7 8 9 10 6 N 0.000000 7 N 5.073942 0.000000 8 N 6.943242 2.255401 0.000000 9 N 7.610275 10.646646 12.631214 0.000000 10 C 3.225515 2.977054 4.497124 10.368711 0.000000 11 C 2.494566 4.454914 5.940358 10.045560 1.562417 12 C 3.563390 2.426982 3.608746 10.397227 1.547147 13 C 4.669053 3.428182 4.405824 11.816211 1.535060 14 C 3.024788 5.381840 7.023778 10.095926 2.552081 15 C 1.297555 4.886783 6.489649 8.870035 2.556955 16 C 5.518745 4.310430 4.675750 12.915272 2.578405 17 C 5.498350 3.720735 4.735543 12.214075 2.547520 18 C 1.376899 5.975916 7.738768 6.866181 4.436941 19 C 6.849910 5.235667 5.228216 14.214384 3.868260 20 C 6.833826 4.748454 5.279658 13.569547 3.843523 21 C 6.037202 2.198828 1.322792 12.228861 3.601933 22 C 2.314201 6.469315 7.936554 7.777843 4.815228 23 C 7.395295 5.394492 5.489160 14.490000 4.333708 24 C 2.452437 6.680747 8.575499 5.396151 5.542287 25 C 6.382895 1.324001 1.353016 11.677871 4.126075 26 C 3.742253 7.863639 9.648012 4.833224 6.833446 27 C 2.826975 6.471616 8.546562 4.835885 5.595179 28 C 4.876280 8.714786 10.565497 3.510769 7.929393 29 C 4.212094 7.477460 9.566346 3.513262 6.886441 30 C 5.070274 8.547277 10.533247 2.592311 7.958387 31 C 6.465507 9.675119 11.665337 1.162981 9.275057 32 H 3.328932 4.971146 6.098466 10.937708 2.144467 33 H 2.938047 2.728761 4.164271 9.415324 2.158745 34 H 4.041617 3.302527 3.920523 11.078103 2.193748 35 H 2.791942 5.283262 7.165774 9.308207 2.826725 36 H 4.061826 5.508577 6.980820 11.058181 2.766534 37 H 3.260294 6.386793 7.984140 10.144001 3.501833 38 H 3.774985 1.925951 4.058722 9.687442 1.934130 39 H 5.269811 3.571324 4.975143 11.512407 2.705360 40 H 7.581440 6.068694 5.778691 15.052817 4.731482 41 H 7.577023 5.328200 5.871613 13.982723 4.713250 42 H 6.389091 3.228093 2.150899 12.839152 4.010025 43 H 3.357817 7.328764 8.678642 7.750392 5.835052 44 H 7.087619 2.103157 2.149015 11.834620 4.960986 45 H 4.105939 8.283268 9.911562 5.634558 7.129689 46 H 2.443908 5.723296 7.881200 5.656883 4.807871 47 H 5.843633 9.667217 11.442161 3.490778 8.910940 48 H 4.841600 7.608311 9.757067 3.495431 7.210156 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836067 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435587 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854420 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169303 21 C 4.905388 2.535113 3.622755 6.123519 5.431499 22 C 3.914640 4.577175 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550323 7.042411 5.329566 3.583102 25 C 5.643705 3.476756 4.235518 6.570783 6.145166 26 C 6.169788 6.694213 8.339657 6.602526 4.730933 27 C 5.215050 5.789271 7.050689 5.375180 4.117687 28 C 7.360034 7.817296 9.441140 7.677036 5.977577 29 C 6.577042 7.055029 8.319611 6.646165 5.503326 30 C 7.541239 7.980797 9.438543 7.701972 6.306682 31 C 8.915675 9.301347 10.737029 9.008120 7.717562 32 H 1.094629 2.822273 2.628056 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572121 34 H 2.764700 1.090007 2.830960 4.236135 3.116188 35 H 2.164129 4.177055 3.549556 1.090838 2.741127 36 H 2.172377 4.241194 2.704822 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777044 3.746618 39 H 3.751846 3.874704 2.129061 3.629618 4.942296 40 H 5.153075 5.090501 3.427544 5.633997 6.465877 41 H 5.624070 5.718022 3.427586 5.387094 7.027505 42 H 5.095845 2.875903 3.927151 6.401566 5.615643 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035297 7.286220 6.982976 45 H 6.358110 6.878741 8.610589 6.908375 4.862725 46 H 4.558423 5.182089 6.200680 4.615560 3.706006 47 H 8.301081 8.724004 10.427181 8.651748 6.875909 48 H 7.039289 7.481974 8.566458 6.976546 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999355 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755292 4.310229 6.809749 4.518644 4.996301 22 C 6.656192 7.297199 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912750 7.799712 1.470285 9.264694 9.168528 25 C 4.894761 4.354076 7.237845 5.569230 5.086688 26 C 9.127484 9.159554 2.511587 10.493202 10.524665 27 C 8.107851 7.575967 2.480669 9.411101 8.948717 28 C 10.321212 10.152112 3.780704 11.679789 11.530569 29 C 9.427915 8.743515 3.760706 10.714183 10.106062 30 C 10.462551 9.972273 4.273898 11.786857 11.347207 31 C 11.807371 11.189344 5.703207 13.117340 12.554712 32 H 2.738679 3.843871 4.309070 3.965698 4.809864 33 H 4.138443 4.493408 3.607643 5.471461 5.750348 34 H 2.893012 4.128591 4.767417 4.172083 5.124039 35 H 4.569125 3.844846 4.088382 5.589680 4.998906 36 H 3.378504 2.996094 5.344815 4.159303 3.841983 37 H 4.550115 4.626079 4.298224 5.510571 5.572315 38 H 4.027174 2.917036 4.923150 5.084978 4.237065 39 H 3.350937 1.084173 6.612273 3.867352 2.150099 40 H 2.153211 3.866589 8.649618 1.083376 3.410835 41 H 3.842261 2.166000 8.925376 3.400319 1.084118 42 H 3.681458 4.797790 7.083143 4.371917 5.362617 43 H 7.574299 8.336878 2.219292 8.914746 9.587477 44 H 5.783234 4.907163 7.943560 6.353992 5.546872 45 H 9.253758 9.553598 2.745245 10.621337 10.892347 46 H 7.341394 6.612893 2.665625 8.600288 7.974762 47 H 11.254617 11.183737 4.657330 12.621729 12.560745 48 H 9.765419 8.823586 4.628496 10.997367 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870192 0.000000 23 C 5.065781 8.848586 0.000000 24 C 7.792433 2.540159 9.803149 0.000000 25 C 2.088318 7.661291 5.630094 7.918525 0.000000 26 C 8.851362 3.032192 11.106275 1.402987 9.050888 27 C 7.930064 3.775239 9.758721 1.402679 7.698218 28 C 9.879631 4.415258 12.209357 2.425239 9.864245 29 C 9.060508 4.958138 10.992455 2.425382 8.634658 30 C 9.979872 5.222074 12.164122 2.803842 9.679787 31 C 11.201481 6.627848 13.434237 4.233171 10.749974 32 H 4.947337 4.214904 4.833761 5.688161 6.037780 33 H 3.205685 3.820982 6.133926 4.623965 3.869278 34 H 2.649135 4.593440 5.115242 6.025259 4.136433 35 H 6.397501 4.862027 5.743179 4.889230 6.516802 36 H 6.149965 5.780855 4.329910 6.392620 6.577045 37 H 7.006405 4.633980 5.940666 5.357958 7.590263 38 H 3.680800 5.665398 5.137793 5.606093 3.147279 39 H 4.697104 7.280224 3.374801 7.422253 4.300539 40 H 5.026402 8.506834 2.162106 9.978842 6.313538 41 H 5.784531 9.435143 2.144341 9.843350 5.558593 42 H 1.081201 6.936448 5.155702 8.182306 3.147903 43 H 7.607419 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481637 6.222733 8.482674 1.081334 45 H 9.022625 2.737010 11.352027 2.164310 9.449665 46 H 7.309951 4.035904 8.850441 2.145746 6.970410 47 H 10.742377 5.077365 13.201397 3.408886 10.787336 48 H 9.372470 5.899547 11.143881 3.409092 8.716679 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137407 8.076997 7.516409 8.392071 33 H 5.716604 4.913636 6.811558 6.150889 7.004291 34 H 7.061203 6.471582 8.276083 7.777658 8.598565 35 H 6.222060 4.681333 7.161942 5.866670 7.015303 36 H 7.683691 6.360634 8.741681 7.599564 8.710871 37 H 6.510963 5.556113 7.609425 6.806624 7.744257 38 H 6.936635 5.244638 7.785583 6.317960 7.521576 39 H 8.811552 7.019146 9.696232 8.094240 9.382619 40 H 11.148398 10.234062 12.384017 11.564572 12.581115 41 H 11.224397 9.493886 12.157799 10.573602 11.867261 42 H 9.172636 8.482684 10.281991 9.669630 10.513923 43 H 2.926501 4.321258 4.262383 5.322708 5.304157 44 H 9.613579 8.111338 10.314252 8.924551 10.002748 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320133 3.263548 0.000000 34 H 9.958566 2.611847 1.780343 0.000000 35 H 8.257372 3.059554 4.242081 4.737529 0.000000 36 H 9.989870 2.501010 4.711165 4.534436 1.776647 37 H 9.054069 2.479001 4.849971 4.878904 1.774639 38 H 8.686682 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299393 4.528267 4.585512 3.528665 40 H 13.938365 4.494635 6.149185 4.652192 6.463431 41 H 13.012010 5.787589 6.604601 6.125177 5.557266 42 H 11.782167 4.908991 3.592253 2.550534 6.832422 43 H 6.639451 5.148674 4.663678 5.376070 5.918427 44 H 10.974745 6.969643 4.762681 5.188529 7.113230 45 H 4.582564 6.843818 5.922717 7.083088 6.687651 46 H 4.600573 5.566147 4.424472 5.963701 3.823702 47 H 2.673619 8.956554 7.701454 9.117120 8.181572 48 H 2.675608 8.044564 6.640950 8.301164 6.083942 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136410 4.685591 2.431615 0.000000 40 H 4.968742 6.161686 6.061822 4.950633 0.000000 41 H 4.505104 6.273835 4.788155 2.502344 4.298725 42 H 6.416391 7.182856 4.510511 5.360225 4.660063 43 H 6.816810 5.595016 6.660498 8.341609 9.345366 44 H 7.260884 8.336727 3.672704 4.689564 7.132970 45 H 7.995281 6.722481 7.465081 9.317529 11.187417 46 H 5.528221 4.943673 4.332789 5.999795 9.475937 47 H 9.728079 8.523253 8.816513 10.754362 13.287973 48 H 7.844804 7.220417 6.403079 8.068149 11.905877 41 42 43 44 45 41 H 0.000000 42 H 6.240047 0.000000 43 H 10.480483 7.601258 0.000000 44 H 5.831091 4.164493 9.289953 0.000000 45 H 11.663238 9.220846 2.266869 10.095201 0.000000 46 H 8.473805 7.927301 4.788890 7.359012 4.295808 47 H 13.209494 11.097326 4.713985 11.244212 2.455381 48 H 10.516991 10.071876 6.344091 8.886211 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740821 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5708893932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 766. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000198 -0.000001238 -0.000000880 2 9 0.000000156 -0.000001133 -0.000000188 3 9 -0.000000054 0.000000411 -0.000000055 4 8 -0.000000070 0.000000544 0.000000254 5 7 -0.000000150 -0.000000344 0.000001434 6 7 0.000000049 0.000000044 -0.000000593 7 7 -0.000000092 0.000000176 0.000001645 8 7 -0.000000112 -0.000000662 0.000002493 9 7 -0.000000199 0.000001254 -0.000000024 10 6 -0.000000038 -0.000000038 0.000000097 11 6 0.000000113 -0.000000289 -0.000000780 12 6 0.000000087 -0.000000676 0.000000600 13 6 0.000000022 0.000000114 -0.000000103 14 6 0.000000015 0.000000450 -0.000001270 15 6 0.000000159 -0.000000500 -0.000000686 16 6 0.000000030 -0.000000409 -0.000000226 17 6 -0.000000079 0.000000783 0.000000213 18 6 0.000000126 -0.000000448 -0.000000719 19 6 0.000000017 -0.000000372 -0.000000205 20 6 -0.000000144 0.000000892 0.000000141 21 6 -0.000000104 -0.000000921 0.000001597 22 6 0.000000195 -0.000001236 -0.000000824 23 6 0.000000022 0.000000318 0.000000073 24 6 0.000000069 -0.000000073 -0.000000531 25 6 -0.000000220 0.000000052 0.000002114 26 6 0.000000128 -0.000000416 -0.000000629 27 6 -0.000000038 0.000000618 -0.000000350 28 6 0.000000017 -0.000000078 -0.000000518 29 6 -0.000000109 0.000000956 -0.000000141 30 6 -0.000000064 0.000000634 -0.000000296 31 6 -0.000000114 0.000000992 -0.000000141 32 1 0.000000221 -0.000000613 -0.000000919 33 1 0.000000037 -0.000000657 0.000000615 34 1 0.000000122 -0.000001099 0.000000380 35 1 -0.000000028 0.000000882 -0.000001072 36 1 0.000000043 0.000000639 -0.000001256 37 1 0.000000115 0.000000291 -0.000001798 38 1 -0.000000217 0.000000703 0.000000783 39 1 -0.000000183 0.000001213 0.000000255 40 1 0.000000153 -0.000000804 -0.000000286 41 1 -0.000000206 0.000001415 0.000000221 42 1 0.000000107 -0.000001330 0.000001438 43 1 0.000000302 -0.000001608 -0.000000889 44 1 -0.000000307 0.000000529 0.000002620 45 1 0.000000214 -0.000000985 -0.000000814 46 1 -0.000000084 0.000000878 -0.000000220 47 1 0.000000109 -0.000000366 -0.000000568 48 1 -0.000000214 0.000001507 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000000722 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 0.000000035 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 4.55D-13 DEPred=-1.11D-11 R=-4.11D-02 Trust test=-4.11D-02 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.10331399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 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-3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 0.00000 0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.106576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730729 2.573138 2 9 0 -3.567919 -1.090237 1.752928 3 9 0 -7.014342 -1.105433 -1.411770 4 8 0 -0.869916 0.259130 -1.274019 5 7 0 -2.106319 2.040718 0.703491 6 7 0 1.543505 -1.027864 0.242234 7 7 0 -1.797472 2.734080 -0.414074 8 7 0 -3.462459 3.760846 0.708604 9 7 0 8.630867 0.988169 -1.660709 10 6 0 -1.555183 -0.221011 -0.146501 11 6 0 -0.890255 -1.574972 0.260691 12 6 0 -1.417056 0.802586 1.005383 13 6 0 -3.035682 -0.462139 -0.472677 14 6 0 -0.804272 -2.529796 -0.933117 15 6 0 0.472518 -1.397048 0.874958 16 6 0 -3.968320 -0.881656 0.476786 17 6 0 -3.517370 -0.273627 -1.770358 18 6 0 2.644715 -0.978631 1.067317 19 6 0 -5.305810 -1.104439 0.193769 20 6 0 -4.851169 -0.484630 -2.106002 21 6 0 -3.101109 2.664934 1.355274 22 6 0 2.396623 -1.327543 2.372471 23 6 0 -5.725530 -0.896833 -1.112154 24 6 0 3.938131 -0.566813 0.502323 25 6 0 -2.640863 3.753588 -0.366375 26 6 0 5.121916 -0.608984 1.254152 27 6 0 3.997758 -0.117104 -0.824973 28 6 0 6.328523 -0.209943 0.703449 29 6 0 5.199926 0.283624 -1.386357 30 6 0 6.375441 0.240826 -0.624076 31 6 0 7.618773 0.652807 -1.196247 32 1 0 -1.537146 -2.017060 1.025089 33 1 0 -0.355846 1.022717 1.147683 34 1 0 -1.831623 0.413286 1.935273 35 1 0 -0.144037 -2.117003 -1.697067 36 1 0 -1.793254 -2.690963 -1.369763 37 1 0 -0.407313 -3.496443 -0.612091 38 1 0 -1.048430 1.217803 -1.335564 39 1 0 -2.809541 0.040325 -2.529201 40 1 0 -5.992639 -1.428047 0.966587 41 1 0 -5.212710 -0.335074 -3.117058 42 1 0 -3.517964 2.295142 2.281816 43 1 0 3.079461 -1.364547 3.209121 44 1 0 -2.653882 4.514884 -1.134191 45 1 0 5.107762 -0.963798 2.279569 46 1 0 3.082844 -0.086508 -1.406084 47 1 0 7.238777 -0.247434 1.292408 48 1 0 5.236086 0.631660 -2.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435141 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622008 4.273455 6.295631 0.000000 5 N 5.083336 3.611159 6.201716 2.934841 0.000000 6 N 2.562674 5.330360 8.716564 3.127296 4.790633 7 N 5.942559 4.738753 6.553853 2.779432 1.350959 8 N 7.164018 4.963339 6.386903 4.786866 2.190430 9 N 9.355745 12.836786 15.786630 9.536557 11.044657 10 C 3.867711 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680099 2.961050 6.388487 2.406320 1.448859 13 C 5.016752 2.372994 4.138291 2.419280 2.917427 14 C 3.915052 4.113989 6.389278 2.810450 5.026271 15 C 1.751724 4.146094 7.833724 3.027071 4.300934 16 C 5.226467 1.353649 3.590956 3.737220 3.472566 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251347 9.972929 4.400743 5.641024 19 C 6.530438 2.334832 2.344533 4.867327 4.515371 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965343 3.804911 6.097998 4.204675 1.343158 22 C 1.713465 6.001326 10.145741 5.146329 5.865761 23 C 7.491586 3.591850 1.339521 4.993940 5.002446 24 C 3.981114 7.627501 11.131510 5.191810 6.585974 25 C 7.083201 5.367823 6.620442 4.021356 2.089085 26 C 4.708441 8.717432 12.435528 6.561046 7.718259 27 C 4.974110 8.051834 11.071922 4.902800 6.652229 28 C 6.082935 9.990791 13.539132 7.479836 8.729950 29 C 6.292521 9.413698 12.293024 6.070931 7.799747 30 C 6.769716 10.309815 13.480324 7.274473 8.771675 31 C 8.195135 11.699484 14.739943 8.498170 10.005634 32 H 2.771163 2.347934 6.063746 3.303352 4.110103 33 H 3.289641 3.892083 7.444151 2.590747 2.073110 34 H 3.410929 2.304031 6.353721 3.353833 2.059436 35 H 4.378517 4.967864 6.950234 2.520293 5.186508 36 H 4.785724 3.932297 5.456686 3.092696 5.175441 37 H 3.819369 4.623048 7.071721 3.841416 5.939489 38 H 5.213680 4.605829 6.402760 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866057 40 H 6.931587 2.571326 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754969 5.467234 42 H 5.869562 3.426807 6.118099 4.878674 2.132741 43 H 2.448618 6.810537 11.104262 6.191321 6.690764 44 H 8.018325 6.370895 7.118892 4.616658 3.130240 45 H 4.440945 8.692570 12.672467 7.060891 7.972082 46 H 4.900067 7.430981 10.148468 3.970041 5.991895 47 H 6.784564 10.849289 14.532726 8.520215 9.639153 48 H 7.115455 9.891053 12.413442 6.222541 8.100047 6 7 8 9 10 6 N 0.000000 7 N 5.073962 0.000000 8 N 6.943264 2.255401 0.000000 9 N 7.610275 10.646716 12.631307 0.000000 10 C 3.225522 2.977056 4.497120 10.368730 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563406 2.426982 3.608746 10.397271 1.547147 13 C 4.669057 3.428179 4.405810 11.816225 1.535060 14 C 3.024782 5.381844 7.023772 10.095906 2.552082 15 C 1.297555 4.886787 6.489652 8.870035 2.556954 16 C 5.518751 4.310425 4.675731 12.915287 2.578404 17 C 5.498350 3.720733 4.735530 12.214082 2.547520 18 C 1.376899 5.975932 7.738791 6.866181 4.436946 19 C 6.849915 5.235661 5.228193 14.214397 3.868260 20 C 6.833826 4.748451 5.279639 13.569551 3.843523 21 C 6.037222 2.198828 1.322792 12.228939 3.601928 22 C 2.314201 6.469316 7.936560 7.777844 4.815226 23 C 7.395297 5.394487 5.489137 14.490006 4.333707 24 C 2.452437 6.680780 8.575541 5.396151 5.542297 25 C 6.382917 1.324002 1.353016 11.677959 4.126074 26 C 3.742254 7.863650 9.648032 4.833224 6.833448 27 C 2.826973 6.471691 8.546648 4.835884 5.595202 28 C 4.876281 8.714811 10.565534 3.510769 7.929399 29 C 4.212092 7.477543 9.566443 3.513262 6.886465 30 C 5.070274 8.547334 10.533320 2.592311 7.958402 31 C 6.465506 9.675183 11.665422 1.162981 9.275074 32 H 3.328930 4.971146 6.098458 10.937705 2.144467 33 H 2.938070 2.728761 4.164275 9.415374 2.158745 34 H 4.041631 3.302527 3.920522 11.078144 2.193748 35 H 2.791936 5.283268 7.165771 9.308187 2.826725 36 H 4.061821 5.508580 6.980809 11.058163 2.766534 37 H 3.260283 6.386797 7.984134 10.143966 3.501833 38 H 3.774996 1.925955 4.058722 9.687478 1.934129 39 H 5.269809 3.571325 4.975135 11.512411 2.705360 40 H 7.581445 6.068687 5.778666 15.052831 4.731482 41 H 7.577021 5.328197 5.871596 13.982723 4.713250 42 H 6.389110 3.228093 2.150898 12.839228 4.010019 43 H 3.357817 7.328763 8.678649 7.750395 5.835050 44 H 7.087642 2.103157 2.149015 11.834716 4.960985 45 H 4.105942 8.283252 9.911552 5.634558 7.129683 46 H 2.443905 5.723398 7.881309 5.656882 4.807904 47 H 5.843634 9.667228 11.442184 3.490778 8.910942 48 H 4.841597 7.608418 9.757192 3.495431 7.210186 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836064 4.488343 17 C 3.566566 3.643390 1.396974 3.626592 4.917213 18 C 3.674545 4.435601 5.908067 4.278243 2.220476 19 C 4.441059 4.406571 2.451568 4.854416 5.825695 20 C 4.741194 4.809446 2.442182 4.683561 6.169302 21 C 4.905384 2.535113 3.622743 6.123512 5.431502 22 C 3.914640 4.577175 6.193038 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188198 6.527989 24 C 4.938430 5.550347 7.042417 5.329557 3.583102 25 C 5.643704 3.476756 4.235509 6.570782 6.145170 26 C 6.169790 6.694220 8.339659 6.602528 4.730934 27 C 5.215048 5.789322 7.050705 5.375154 4.117686 28 C 7.360034 7.817313 9.441144 7.677033 5.977577 29 C 6.577040 7.055082 8.319627 6.646138 5.503325 30 C 7.541239 7.980834 9.438554 7.701957 6.306682 31 C 8.915674 9.301388 10.737042 9.008102 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141396 2.572126 34 H 2.764701 1.090007 2.830963 4.236135 3.116191 35 H 2.164129 4.177057 3.549551 1.090838 2.741129 36 H 2.172377 4.241194 2.704819 1.093032 3.441906 37 H 2.164955 4.702920 4.016810 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777045 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942292 40 H 5.153077 5.090500 3.427544 5.633993 6.465881 41 H 5.624069 5.718022 3.427586 5.387088 7.027503 42 H 5.095840 2.875903 3.927139 6.401557 5.615645 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035289 7.286220 6.982980 45 H 6.358114 6.878729 8.610586 6.908389 4.862727 46 H 4.558419 5.182158 6.200702 4.615521 3.706005 47 H 8.301082 8.724011 10.427182 8.651750 6.875910 48 H 7.039285 7.482041 8.566479 6.976509 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999360 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755275 4.310219 6.809770 4.518625 4.996288 22 C 6.656196 7.297197 1.373577 8.007746 8.561409 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912759 7.799713 1.470285 9.264702 9.168528 25 C 4.894748 4.354067 7.237866 5.569214 5.086674 26 C 9.127489 9.159552 2.511588 10.493206 10.524663 27 C 8.107868 7.575975 2.480669 9.411113 8.948722 28 C 10.321219 10.152112 3.780704 11.679795 11.530568 29 C 9.427933 8.743524 3.760706 10.714196 10.106068 30 C 10.462565 9.972278 4.273898 11.786867 11.347210 31 C 11.807386 11.189351 5.703207 13.117352 12.554716 32 H 2.738684 3.843874 4.309069 3.965703 4.809867 33 H 4.138443 4.493407 3.607661 5.471462 5.750347 34 H 2.893015 4.128595 4.767429 4.172086 5.124043 35 H 4.569120 3.844838 4.088380 5.589673 4.998896 36 H 3.378498 2.996091 5.344812 4.159296 3.841978 37 H 4.550114 4.626076 4.298216 5.510569 5.572311 38 H 4.027170 2.917032 4.923157 5.084974 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649625 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681439 4.797779 7.083164 4.371897 5.362603 43 H 7.574303 8.336876 2.219293 8.914751 9.587476 44 H 5.783221 4.907154 7.943581 6.353975 5.546858 45 H 9.253758 9.553593 2.745246 10.621338 10.892343 46 H 7.341416 6.612907 2.665625 8.600305 7.974770 47 H 11.254622 11.183734 4.657330 12.621733 12.560743 48 H 9.765441 8.823599 4.628496 10.997384 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870197 0.000000 23 C 5.065764 8.848587 0.000000 24 C 7.792471 2.540160 9.803153 0.000000 25 C 2.088318 7.661294 5.630078 7.918564 0.000000 26 C 8.851379 3.032192 11.106276 1.402987 9.050905 27 C 7.930140 3.775241 9.758729 1.402679 7.698302 28 C 9.879664 4.415258 12.209359 2.425239 9.864278 29 C 9.060594 4.958140 10.992463 2.425382 8.634754 30 C 9.979936 5.222075 12.164127 2.803843 9.679857 31 C 11.201553 6.627850 13.434244 4.233172 10.750054 32 H 4.947329 4.214903 4.833765 5.688159 6.037777 33 H 3.205689 3.820983 6.133926 4.623995 3.869280 34 H 2.649134 4.593440 5.115246 6.025280 4.136432 35 H 6.397497 4.862030 5.743170 4.889223 6.516803 36 H 6.149954 5.780856 4.329903 6.392613 6.577041 37 H 7.006399 4.633982 5.940663 5.357941 7.590262 38 H 3.680800 5.665395 5.137788 5.606110 3.147281 39 H 4.697098 7.280219 3.374801 7.422252 4.300534 40 H 5.026382 8.506840 2.162106 9.978851 6.313521 41 H 5.784519 9.435140 2.144341 9.843348 5.558581 42 H 1.081200 6.936455 5.155684 8.182343 3.147902 43 H 7.607425 1.080565 9.819372 2.949653 8.467679 44 H 3.133651 8.481641 6.222716 8.482715 1.081334 45 H 9.022615 2.737008 11.352026 2.164310 9.449653 46 H 7.310048 4.035907 8.850451 2.145746 6.970520 47 H 10.742397 5.077364 13.201398 3.408886 10.787355 48 H 9.372578 5.899549 11.143891 3.409092 8.716804 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076997 7.516405 8.392069 33 H 5.716613 4.913698 6.811577 6.150952 7.004334 34 H 7.061209 6.471627 8.276098 7.777706 8.598599 35 H 6.222064 4.681305 7.161940 5.866642 7.015288 36 H 7.683694 6.360611 8.741678 7.599540 8.710856 37 H 6.510964 5.556069 7.609416 6.806579 7.744229 38 H 6.936638 5.244682 7.785594 6.318007 7.521606 39 H 8.811548 7.019152 9.696230 8.094247 9.382622 40 H 11.148404 10.234076 12.384025 11.564587 12.581127 41 H 11.224393 9.493887 12.157795 10.573603 11.867260 42 H 9.172654 8.482756 10.282024 9.669711 10.513985 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613597 8.111427 10.314287 8.924654 10.002823 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792517 0.000000 33 H 8.320180 3.263548 0.000000 34 H 9.958603 2.611845 1.780343 0.000000 35 H 8.257354 3.059554 4.242087 4.737531 0.000000 36 H 9.989853 2.501010 4.711167 4.534434 1.776647 37 H 9.054037 2.479002 4.849975 4.878904 1.774639 38 H 8.686716 4.034336 2.585391 3.458181 3.474124 39 H 10.530984 4.299395 4.528266 4.585516 3.528657 40 H 13.938377 4.494639 6.149186 4.652195 6.463425 41 H 13.012009 5.787593 6.604600 6.125181 5.557255 42 H 11.782237 4.908981 3.592258 2.550533 6.832416 43 H 6.639453 5.148673 4.663678 5.376070 5.918430 44 H 10.974832 6.969641 4.762683 5.188528 7.113232 45 H 4.582564 6.843820 5.922703 7.083076 6.687668 46 H 4.600573 5.566142 4.424556 5.963761 3.823656 47 H 2.673619 8.956554 7.701462 9.117126 8.181576 48 H 2.675608 8.044559 6.641028 8.301224 6.083902 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979244 4.812334 0.000000 39 H 3.136410 4.685588 2.431612 0.000000 40 H 4.968734 6.161684 6.061818 4.950633 0.000000 41 H 4.505100 6.273831 4.788150 2.502343 4.298725 42 H 6.416377 7.182848 4.510510 5.360219 4.660041 43 H 6.816811 5.595019 6.660494 8.341604 9.345374 44 H 7.260882 8.336728 3.672707 4.689559 7.132952 45 H 7.995295 6.722502 7.465070 9.317522 11.187419 46 H 5.528186 4.943610 4.332854 5.999807 9.475954 47 H 9.728082 8.523254 8.816516 10.754357 13.287979 48 H 7.844770 7.220357 6.403142 8.068160 11.905895 41 42 43 44 45 41 H 0.000000 42 H 6.240035 0.000000 43 H 10.480480 7.601266 0.000000 44 H 5.831077 4.164493 9.289957 0.000000 45 H 11.663233 9.220838 2.266863 10.095189 0.000000 46 H 8.473809 7.927391 4.788895 7.359128 4.295808 47 H 13.209489 11.097347 4.713983 11.244233 2.455380 48 H 10.516994 10.071977 6.344096 8.886347 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740829 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5703270523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3349 3018. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3224 621. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000315 -0.000001449 -0.000000991 2 9 0.000000185 -0.000001086 -0.000000390 3 9 -0.000000050 0.000000422 -0.000000030 4 8 -0.000000137 0.000000726 0.000000236 5 7 0.000000062 -0.000000646 0.000001152 6 7 0.000000097 -0.000000158 -0.000000635 7 7 -0.000000236 0.000000077 0.000001626 8 7 -0.000000144 -0.000000419 0.000002094 9 7 -0.000000126 0.000001314 -0.000000047 10 6 0.000000030 0.000000032 -0.000000003 11 6 0.000000057 -0.000000075 -0.000000675 12 6 -0.000000030 -0.000000540 0.000000559 13 6 -0.000000060 0.000000093 0.000000127 14 6 0.000000090 0.000000447 -0.000001223 15 6 0.000000081 -0.000000434 -0.000000741 16 6 0.000000102 -0.000000495 -0.000000029 17 6 -0.000000147 0.000000759 0.000000097 18 6 0.000000094 -0.000000471 -0.000000609 19 6 0.000000133 -0.000000346 -0.000000104 20 6 -0.000000124 0.000000885 0.000000129 21 6 0.000000055 -0.000000844 0.000001786 22 6 0.000000268 -0.000001090 -0.000000828 23 6 -0.000000106 0.000000323 -0.000000149 24 6 0.000000050 -0.000000109 -0.000000532 25 6 -0.000000203 0.000000094 0.000002372 26 6 0.000000106 -0.000000465 -0.000000643 27 6 -0.000000072 0.000000624 -0.000000248 28 6 0.000000099 -0.000000100 -0.000000499 29 6 -0.000000114 0.000000992 -0.000000189 30 6 -0.000000050 0.000000616 -0.000000261 31 6 -0.000000146 0.000000967 -0.000000129 32 1 0.000000104 -0.000000639 -0.000000919 33 1 0.000000021 -0.000000618 0.000000627 34 1 0.000000110 -0.000001158 0.000000417 35 1 -0.000000020 0.000000901 -0.000001068 36 1 0.000000009 0.000000641 -0.000001262 37 1 0.000000117 0.000000310 -0.000001775 38 1 -0.000000089 0.000000601 0.000000768 39 1 -0.000000184 0.000001206 0.000000286 40 1 0.000000105 -0.000000805 -0.000000294 41 1 -0.000000211 0.000001409 0.000000257 42 1 -0.000000006 -0.000001452 0.000001609 43 1 0.000000273 -0.000001546 -0.000000903 44 1 -0.000000278 0.000000415 0.000002673 45 1 0.000000191 -0.000000988 -0.000000839 46 1 -0.000000112 0.000000894 -0.000000207 47 1 0.000000089 -0.000000356 -0.000000622 48 1 -0.000000194 0.000001542 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000723 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 0.000000037 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= 2.09D-11 DEPred=-1.11D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.36662626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55803 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 -0.00000 0.00000 -0.00000 -0.00000 2.95254 R17 2.92368 -0.00000 0.00000 -0.00000 -0.00000 2.92368 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89335 -0.00000 0.00000 0.00000 0.00000 2.89335 R20 2.84473 0.00000 0.00000 0.00000 0.00000 2.84473 R21 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R22 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R23 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R24 2.63702 -0.00000 0.00000 -0.00000 -0.00000 2.63702 R25 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R26 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R28 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R29 2.61753 0.00000 0.00000 -0.00000 -0.00000 2.61753 R30 2.62951 0.00000 0.00000 0.00000 0.00000 2.62951 R31 2.04879 -0.00000 0.00000 -0.00000 -0.00000 2.04879 R32 2.59569 -0.00000 0.00000 -0.00000 -0.00000 2.59568 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62169 0.00000 0.00000 0.00000 0.00000 2.62169 R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 0.00000 0.00000 1.87227 A3 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A4 1.90946 -0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A6 1.95854 0.00000 0.00000 -0.00000 -0.00000 1.95854 A7 1.79238 0.00000 0.00000 0.00000 0.00000 1.79238 A8 1.79065 -0.00000 0.00000 0.00000 0.00000 1.79065 A9 1.87331 -0.00000 0.00000 0.00000 0.00000 1.87331 A10 1.90504 -0.00000 0.00000 0.00000 0.00000 1.90505 A11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A12 1.91910 0.00000 0.00000 -0.00000 -0.00000 1.91910 A13 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A14 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A15 1.94026 -0.00000 0.00000 -0.00000 -0.00000 1.94026 A16 1.97054 0.00000 0.00000 0.00000 0.00000 1.97054 A17 1.85509 0.00000 0.00000 0.00000 0.00000 1.85509 A18 1.91881 -0.00000 0.00000 -0.00000 -0.00000 1.91881 A19 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A20 1.87316 0.00000 0.00000 0.00000 0.00000 1.87316 A21 1.94741 -0.00000 0.00000 0.00000 0.00000 1.94741 A22 1.89324 -0.00000 0.00000 -0.00000 -0.00000 1.89324 A23 1.87762 0.00000 0.00000 0.00000 0.00000 1.87762 A24 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A25 1.94433 0.00000 0.00000 -0.00000 -0.00000 1.94433 A26 1.90721 -0.00000 0.00000 -0.00000 -0.00000 1.90721 A27 2.14985 -0.00000 0.00000 0.00000 0.00000 2.14985 A28 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A29 2.02880 0.00000 0.00000 -0.00000 -0.00000 2.02880 A30 1.92203 -0.00000 0.00000 -0.00000 -0.00000 1.92203 A31 1.93117 -0.00000 0.00000 0.00000 0.00000 1.93117 A32 1.92076 -0.00000 0.00000 -0.00000 -0.00000 1.92076 A33 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A34 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A35 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A36 1.98153 -0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10954 0.00000 0.00000 -0.00000 -0.00000 2.10954 A38 2.19180 0.00000 0.00000 0.00000 0.00000 2.19181 A39 2.08297 -0.00000 0.00000 -0.00000 -0.00000 2.08297 A40 2.04144 0.00000 0.00000 0.00000 0.00000 2.04144 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13427 0.00000 0.00000 0.00000 0.00000 2.13427 A43 2.05346 -0.00000 0.00000 -0.00000 -0.00000 2.05346 A44 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A45 1.99967 0.00000 0.00000 0.00000 0.00000 1.99967 A46 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 A47 2.20828 -0.00000 0.00000 -0.00000 -0.00000 2.20828 A48 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 A49 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A50 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A51 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 A52 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A53 2.09351 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A54 1.92850 -0.00000 0.00000 -0.00000 -0.00000 1.92850 A55 2.14415 0.00000 0.00000 -0.00000 -0.00000 2.14415 A56 2.21052 0.00000 0.00000 0.00000 0.00000 2.21052 A57 1.92337 -0.00000 0.00000 -0.00000 -0.00000 1.92337 A58 2.10711 0.00000 0.00000 0.00000 0.00000 2.10711 A59 2.25269 0.00000 0.00000 -0.00000 -0.00000 2.25269 A60 2.06955 -0.00000 0.00000 -0.00000 -0.00000 2.06955 A61 2.08604 0.00000 0.00000 0.00000 0.00000 2.08604 A62 2.12760 -0.00000 0.00000 -0.00000 -0.00000 2.12760 A63 2.12694 0.00000 0.00000 -0.00000 -0.00000 2.12694 A64 2.08383 -0.00000 0.00000 -0.00000 -0.00000 2.08383 A65 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A66 2.00376 0.00000 0.00000 0.00000 0.00000 2.00376 A67 2.12258 -0.00000 0.00000 -0.00000 -0.00000 2.12258 A68 2.15683 0.00000 0.00000 0.00000 0.00000 2.15683 A69 2.10985 0.00000 0.00000 -0.00000 -0.00000 2.10985 A70 2.10041 -0.00000 0.00000 -0.00000 -0.00000 2.10041 A71 2.07290 0.00000 0.00000 0.00000 0.00000 2.07291 A72 2.10929 0.00000 0.00000 -0.00000 -0.00000 2.10929 A73 2.07180 -0.00000 0.00000 -0.00000 -0.00000 2.07180 A74 2.10209 0.00000 0.00000 0.00000 0.00000 2.10209 A75 2.09208 -0.00000 0.00000 -0.00000 -0.00000 2.09208 A76 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A77 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A78 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A79 2.10025 0.00000 0.00000 0.00000 0.00000 2.10025 A80 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A81 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A82 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A83 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09787 A84 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 A85 3.14116 -0.00000 0.00000 -0.00000 -0.00000 3.14116 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.12269 0.00000 0.00000 0.00000 0.00000 3.12269 D3 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D4 3.13255 -0.00000 0.00000 -0.00001 -0.00001 3.13254 D5 -2.79057 0.00000 0.00000 0.00001 0.00001 -2.79056 D6 -0.71127 0.00000 0.00000 0.00001 0.00001 -0.71126 D7 1.41281 0.00000 0.00000 0.00001 0.00001 1.41281 D8 3.11001 0.00000 0.00000 0.00001 0.00001 3.11002 D9 0.00036 0.00000 0.00000 -0.00000 -0.00000 0.00036 D10 -0.99090 0.00000 0.00000 0.00000 0.00000 -0.99090 D11 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0.01370 D103 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.267972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730765 2.573135 2 9 0 -3.567914 -1.090225 1.752937 3 9 0 -7.014354 -1.105421 -1.411742 4 8 0 -0.869918 0.259100 -1.274035 5 7 0 -2.106293 2.040716 0.703465 6 7 0 1.543497 -1.027877 0.242236 7 7 0 -1.797443 2.734064 -0.414109 8 7 0 -3.462403 3.760868 0.708575 9 7 0 8.630842 0.988244 -1.660683 10 6 0 -1.555182 -0.221025 -0.146509 11 6 0 -0.890262 -1.574988 0.260693 12 6 0 -1.417042 0.802580 1.005365 13 6 0 -3.035684 -0.462146 -0.472676 14 6 0 -0.804285 -2.529820 -0.933109 15 6 0 0.472512 -1.397068 0.874958 16 6 0 -3.968321 -0.881650 0.476796 17 6 0 -3.517378 -0.273641 -1.770355 18 6 0 2.644708 -0.978646 1.067318 19 6 0 -5.305813 -1.104427 0.193788 20 6 0 -4.851181 -0.484638 -2.105991 21 6 0 -3.101066 2.664956 1.355251 22 6 0 2.396619 -1.327569 2.372469 23 6 0 -5.725539 -0.896827 -1.112135 24 6 0 3.938121 -0.566814 0.502326 25 6 0 -2.640816 3.753587 -0.366411 26 6 0 5.121914 -0.609026 1.254142 27 6 0 3.997737 -0.117048 -0.824950 28 6 0 6.328517 -0.209965 0.703444 29 6 0 5.199901 0.283698 -1.386329 30 6 0 6.375423 0.240863 -0.624061 31 6 0 7.618752 0.652864 -1.196227 32 1 0 -1.537156 -2.017067 1.025093 33 1 0 -0.355830 1.022702 1.147662 34 1 0 -1.831611 0.413291 1.935259 35 1 0 -0.144046 -2.117036 -1.697060 36 1 0 -1.793267 -2.690983 -1.369755 37 1 0 -0.407332 -3.496468 -0.612075 38 1 0 -1.048420 1.217775 -1.335586 39 1 0 -2.809551 0.040300 -2.529204 40 1 0 -5.992641 -1.428025 0.966611 41 1 0 -5.212726 -0.335088 -3.117046 42 1 0 -3.517920 2.295178 2.281800 43 1 0 3.079459 -1.364573 3.209119 44 1 0 -2.653829 4.514876 -1.134235 45 1 0 5.107768 -0.963888 2.279542 46 1 0 3.082817 -0.086423 -1.406051 47 1 0 7.238777 -0.247488 1.292392 48 1 0 5.236052 0.631780 -2.413262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435139 0.000000 3 F 8.743744 4.679035 0.000000 4 O 4.622020 4.273455 6.295631 0.000000 5 N 5.083354 3.611166 6.201721 2.934840 0.000000 6 N 2.562673 5.330350 8.716563 3.127292 4.790612 7 N 5.942576 4.738759 6.553859 2.779428 1.350959 8 N 7.164035 4.963358 6.386930 4.786867 2.190430 9 N 9.355743 12.836762 15.786626 9.536539 11.044589 10 C 3.867720 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840324 12 C 3.680116 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915043 4.113991 6.389284 2.810447 5.026271 15 C 1.751724 4.146088 7.833723 3.027075 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256465 3.617036 3.612382 2.745759 3.669768 18 C 2.539317 6.251335 9.972927 4.400744 5.641006 19 C 6.530436 2.334832 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669568 21 C 5.965360 3.804928 6.098017 4.204677 1.343158 22 C 1.713465 6.001317 10.145738 5.146336 5.865760 23 C 7.491586 3.591850 1.339521 4.993940 5.002451 24 C 3.981113 7.627486 11.131507 5.191804 6.585940 25 C 7.083217 5.367836 6.620461 4.021355 2.089085 26 C 4.708440 8.717422 12.435527 6.561049 7.718248 27 C 4.974109 8.051810 11.071917 4.902778 6.652156 28 C 6.082935 9.990778 13.539130 7.479834 8.729925 29 C 6.292519 9.413672 12.293019 6.070907 7.799667 30 C 6.769715 10.309795 13.480321 7.274460 8.771619 31 C 8.195133 11.699462 14.739939 8.498154 10.005571 32 H 2.771163 2.347929 6.063741 3.303351 4.110105 33 H 3.289659 3.892082 7.444152 2.590750 2.073110 34 H 3.410946 2.304029 6.353717 3.353833 2.059437 35 H 4.378508 4.967866 6.950245 2.520290 5.186505 36 H 4.785717 3.932302 5.456694 3.092690 5.175443 37 H 3.819353 4.623047 7.071725 3.841414 5.939488 38 H 5.213694 4.605831 6.402765 0.977092 2.440093 39 H 6.464828 4.493321 4.499085 2.320668 3.866056 40 H 6.931582 2.571326 2.608550 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754969 5.467237 42 H 5.869578 3.426828 6.118119 4.878677 2.132741 43 H 2.448619 6.810528 11.104258 6.191329 6.690763 44 H 8.018340 6.370907 7.118913 4.616656 3.130240 45 H 4.440945 8.692567 12.672467 7.060902 7.972097 46 H 4.900066 7.430952 10.148461 3.970004 5.991798 47 H 6.784565 10.849280 14.532726 8.520218 9.639141 48 H 7.115454 9.891023 12.413434 6.222507 8.099946 6 7 8 9 10 6 N 0.000000 7 N 5.073940 0.000000 8 N 6.943240 2.255401 0.000000 9 N 7.610275 10.646641 12.631207 0.000000 10 C 3.225515 2.977054 4.497125 10.368710 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563388 2.426982 3.608746 10.397224 1.547147 13 C 4.669053 3.428182 4.405825 11.816210 1.535060 14 C 3.024789 5.381839 7.023779 10.095927 2.552081 15 C 1.297555 4.886783 6.489649 8.870035 2.556955 16 C 5.518744 4.310430 4.675751 12.915271 2.578405 17 C 5.498350 3.720735 4.735545 12.214075 2.547520 18 C 1.376899 5.975914 7.738766 6.866181 4.436941 19 C 6.849910 5.235667 5.228218 14.214383 3.868260 20 C 6.833827 4.748454 5.279660 13.569547 3.843523 21 C 6.037200 2.198828 1.322792 12.228854 3.601933 22 C 2.314201 6.469316 7.936553 7.777843 4.815228 23 C 7.395295 5.394492 5.489162 14.489999 4.333708 24 C 2.452437 6.680745 8.575496 5.396151 5.542286 25 C 6.382893 1.324001 1.353016 11.677865 4.126076 26 C 3.742253 7.863639 9.648010 4.833224 6.833446 27 C 2.826975 6.471611 8.546556 4.835885 5.595177 28 C 4.876280 8.714785 10.565494 3.510769 7.929392 29 C 4.212094 7.477455 9.566338 3.513262 6.886439 30 C 5.070274 8.547273 10.533241 2.592311 7.958386 31 C 6.465507 9.675114 11.665331 1.162981 9.275056 32 H 3.328932 4.971146 6.098466 10.937708 2.144467 33 H 2.938045 2.728761 4.164270 9.415320 2.158745 34 H 4.041615 3.302527 3.920523 11.078100 2.193748 35 H 2.791942 5.283262 7.165775 9.308208 2.826725 36 H 4.061827 5.508576 6.980820 11.058183 2.766534 37 H 3.260295 6.386793 7.984140 10.144004 3.501833 38 H 3.774984 1.925951 4.058722 9.687439 1.934130 39 H 5.269811 3.571324 4.975144 11.512407 2.705359 40 H 7.581439 6.068694 5.778693 15.052816 4.731482 41 H 7.577023 5.328200 5.871615 13.982724 4.713250 42 H 6.389089 3.228093 2.150899 12.839146 4.010025 43 H 3.357817 7.328764 8.678641 7.750392 5.835052 44 H 7.087618 2.103157 2.149015 11.834614 4.960986 45 H 4.105939 8.283269 9.911563 5.634558 7.129689 46 H 2.443909 5.723289 7.881192 5.656883 4.807869 47 H 5.843633 9.667216 11.442159 3.490778 8.910940 48 H 4.841600 7.608303 9.757058 3.495431 7.210153 11 12 13 14 15 11 C 0.000000 12 C 2.546540 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903594 3.076754 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162572 3.102425 1.395453 3.836068 4.488339 17 C 3.566566 3.643389 1.396974 3.626596 4.917214 18 C 3.674545 4.435586 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854421 5.825692 20 C 4.741195 4.809446 2.442182 4.683566 6.169303 21 C 4.905388 2.535113 3.622756 6.123519 5.431499 22 C 3.914640 4.577174 6.193039 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188204 6.527988 24 C 4.938430 5.550321 7.042411 5.329566 3.583102 25 C 5.643705 3.476756 4.235519 6.570783 6.145166 26 C 6.169788 6.694212 8.339657 6.602526 4.730933 27 C 5.215050 5.789267 7.050688 5.375182 4.117687 28 C 7.360034 7.817295 9.441140 7.677037 5.977577 29 C 6.577042 7.055025 8.319610 6.646167 5.503326 30 C 7.541239 7.980794 9.438543 7.701974 6.306682 31 C 8.915675 9.301344 10.737029 9.008121 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141392 2.572120 34 H 2.764700 1.090007 2.830960 4.236135 3.116188 35 H 2.164129 4.177055 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777043 3.746618 39 H 3.751846 3.874704 2.129061 3.629618 4.942296 40 H 5.153075 5.090501 3.427544 5.633998 6.465877 41 H 5.624070 5.718022 3.427586 5.387094 7.027506 42 H 5.095846 2.875904 3.927152 6.401567 5.615642 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035297 7.286220 6.982976 45 H 6.358110 6.878741 8.610590 6.908374 4.862725 46 H 4.558423 5.182084 6.200679 4.615563 3.706007 47 H 8.301081 8.724003 10.427181 8.651747 6.875909 48 H 7.039289 7.481969 8.566456 6.976549 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640051 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755293 4.310230 6.809747 4.518645 4.996303 22 C 6.656191 7.297199 1.373577 8.007741 8.561410 23 C 2.369124 2.386963 8.649726 1.387336 1.386417 24 C 7.912749 7.799712 1.470285 9.264694 9.168528 25 C 4.894762 4.354077 7.237843 5.569231 5.086689 26 C 9.127483 9.159554 2.511587 10.493201 10.524665 27 C 8.107850 7.575966 2.480669 9.411100 8.948717 28 C 10.321211 10.152113 3.780704 11.679789 11.530569 29 C 9.427913 8.743515 3.760706 10.714182 10.106062 30 C 10.462550 9.972273 4.273898 11.786856 11.347207 31 C 11.807370 11.189344 5.703207 13.117340 12.554712 32 H 2.738679 3.843871 4.309070 3.965698 4.809863 33 H 4.138443 4.493408 3.607641 5.471461 5.750349 34 H 2.893012 4.128591 4.767415 4.172082 5.124039 35 H 4.569125 3.844847 4.088382 5.589681 4.998907 36 H 3.378504 2.996094 5.344815 4.159304 3.841984 37 H 4.550115 4.626079 4.298225 5.510571 5.572315 38 H 4.027174 2.917036 4.923150 5.084978 4.237066 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649617 1.083376 3.410835 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681459 4.797791 7.083141 4.371919 5.362618 43 H 7.574298 8.336879 2.219292 8.914745 9.587477 44 H 5.783234 4.907164 7.943558 6.353993 5.546873 45 H 9.253758 9.553598 2.745244 10.621337 10.892347 46 H 7.341392 6.612892 2.665625 8.600287 7.974761 47 H 11.254617 11.183737 4.657330 12.621728 12.560746 48 H 9.765418 8.823585 4.628496 10.997366 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870191 0.000000 23 C 5.065783 8.848586 0.000000 24 C 7.792430 2.540159 9.803149 0.000000 25 C 2.088318 7.661290 5.630096 7.918522 0.000000 26 C 8.851360 3.032192 11.106275 1.402987 9.050887 27 C 7.930058 3.775239 9.758721 1.402679 7.698212 28 C 9.879629 4.415258 12.209357 2.425239 9.864242 29 C 9.060502 4.958138 10.992455 2.425382 8.634651 30 C 9.979867 5.222074 12.164122 2.803842 9.679782 31 C 11.201475 6.627848 13.434237 4.233171 10.749968 32 H 4.947338 4.214904 4.833760 5.688161 6.037781 33 H 3.205685 3.820982 6.133927 4.623963 3.869278 34 H 2.649135 4.593439 5.115242 6.025257 4.136433 35 H 6.397501 4.862027 5.743180 4.889231 6.516802 36 H 6.149966 5.780855 4.329911 6.392620 6.577045 37 H 7.006405 4.633980 5.940666 5.357959 7.590263 38 H 3.680801 5.665399 5.137793 5.606092 3.147279 39 H 4.697105 7.280225 3.374801 7.422253 4.300540 40 H 5.026404 8.506833 2.162106 9.978842 6.313539 41 H 5.784532 9.435143 2.144341 9.843351 5.558594 42 H 1.081201 6.936447 5.155704 8.182303 3.147903 43 H 7.607418 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481637 6.222734 8.482671 1.081334 45 H 9.022625 2.737010 11.352027 2.164310 9.449666 46 H 7.309944 4.035904 8.850440 2.145746 6.970402 47 H 10.742375 5.077365 13.201397 3.408886 10.787334 48 H 9.372462 5.899547 11.143880 3.409092 8.716670 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137408 8.076997 7.516409 8.392071 33 H 5.716603 4.913631 6.811556 6.150884 7.004287 34 H 7.061202 6.471578 8.276081 7.777654 8.598562 35 H 6.222059 4.681335 7.161942 5.866672 7.015304 36 H 7.683691 6.360636 8.741681 7.599566 8.710872 37 H 6.510964 5.556116 7.609425 6.806628 7.744260 38 H 6.936635 5.244635 7.785582 6.317957 7.521574 39 H 8.811553 7.019146 9.696233 8.094240 9.382619 40 H 11.148397 10.234061 12.384017 11.564571 12.581114 41 H 11.224397 9.493886 12.157799 10.573602 11.867261 42 H 9.172634 8.482678 10.281988 9.669624 10.513918 43 H 2.926501 4.321258 4.262383 5.322708 5.304156 44 H 9.613578 8.111332 10.314249 8.924544 10.002743 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792519 0.000000 33 H 8.320129 3.263548 0.000000 34 H 9.958562 2.611847 1.780343 0.000000 35 H 8.257373 3.059554 4.242081 4.737529 0.000000 36 H 9.989871 2.501010 4.711164 4.534436 1.776647 37 H 9.054072 2.479001 4.849971 4.878903 1.774639 38 H 8.686680 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299392 4.528267 4.585512 3.528665 40 H 13.938364 4.494634 6.149185 4.652192 6.463432 41 H 13.012010 5.787589 6.604602 6.125177 5.557267 42 H 11.782161 4.908991 3.592253 2.550534 6.832422 43 H 6.639451 5.148674 4.663678 5.376070 5.918427 44 H 10.974739 6.969643 4.762681 5.188529 7.113230 45 H 4.582564 6.843817 5.922718 7.083088 6.687650 46 H 4.600573 5.566147 4.424466 5.963697 3.823705 47 H 2.673619 8.956554 7.701453 9.117119 8.181571 48 H 2.675608 8.044565 6.640944 8.301159 6.083945 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979241 4.812333 0.000000 39 H 3.136410 4.685591 2.431615 0.000000 40 H 4.968743 6.161687 6.061822 4.950633 0.000000 41 H 4.505104 6.273835 4.788155 2.502344 4.298725 42 H 6.416392 7.182857 4.510511 5.360226 4.660065 43 H 6.816810 5.595016 6.660499 8.341610 9.345365 44 H 7.260884 8.336727 3.672704 4.689564 7.132971 45 H 7.995280 6.722480 7.465082 9.317530 11.187416 46 H 5.528223 4.943678 4.332784 5.999794 9.475936 47 H 9.728079 8.523254 8.816513 10.754362 13.287973 48 H 7.844807 7.220422 6.403075 8.068148 11.905876 41 42 43 44 45 41 H 0.000000 42 H 6.240049 0.000000 43 H 10.480483 7.601257 0.000000 44 H 5.831092 4.164493 9.289953 0.000000 45 H 11.663239 9.220846 2.266870 10.095202 0.000000 46 H 8.473805 7.927295 4.788890 7.359004 4.295808 47 H 13.209494 11.097324 4.713985 11.244211 2.455381 48 H 10.516991 10.071868 6.344091 8.886201 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626767 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5709378726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3711. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1349 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3711. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 A.U. after 4 cycles NFock= 4 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 0.000000200 -0.000001237 -0.000000862 2 9 0.000000157 -0.000001138 -0.000000158 3 9 -0.000000050 0.000000413 -0.000000058 4 8 -0.000000075 0.000000530 0.000000263 5 7 -0.000000166 -0.000000310 0.000001432 6 7 0.000000027 0.000000027 -0.000000582 7 7 -0.000000078 0.000000185 0.000001648 8 7 -0.000000111 -0.000000683 0.000002519 9 7 -0.000000209 0.000001246 -0.000000020 10 6 -0.000000036 -0.000000040 0.000000093 11 6 0.000000124 -0.000000310 -0.000000783 12 6 0.000000097 -0.000000687 0.000000596 13 6 0.000000035 0.000000113 -0.000000101 14 6 0.000000006 0.000000458 -0.000001266 15 6 0.000000165 -0.000000473 -0.000000711 16 6 0.000000035 -0.000000399 -0.000000262 17 6 -0.000000080 0.000000787 0.000000213 18 6 0.000000143 -0.000000432 -0.000000712 19 6 -0.000000013 -0.000000373 -0.000000230 20 6 -0.000000139 0.000000893 0.000000140 21 6 -0.000000124 -0.000000910 0.000001589 22 6 0.000000184 -0.000001242 -0.000000830 23 6 0.000000029 0.000000311 0.000000109 24 6 0.000000066 -0.000000075 -0.000000533 25 6 -0.000000210 0.000000030 0.000002103 26 6 0.000000123 -0.000000412 -0.000000633 27 6 -0.000000040 0.000000613 -0.000000344 28 6 0.000000012 -0.000000076 -0.000000523 29 6 -0.000000116 0.000000955 -0.000000141 30 6 -0.000000065 0.000000629 -0.000000285 31 6 -0.000000090 0.000001005 -0.000000153 32 1 0.000000229 -0.000000617 -0.000000917 33 1 0.000000039 -0.000000659 0.000000614 34 1 0.000000120 -0.000001093 0.000000381 35 1 -0.000000029 0.000000880 -0.000001073 36 1 0.000000043 0.000000636 -0.000001258 37 1 0.000000117 0.000000287 -0.000001802 38 1 -0.000000224 0.000000713 0.000000780 39 1 -0.000000182 0.000001216 0.000000252 40 1 0.000000160 -0.000000803 -0.000000284 41 1 -0.000000204 0.000001415 0.000000220 42 1 0.000000110 -0.000001327 0.000001435 43 1 0.000000303 -0.000001612 -0.000000890 44 1 -0.000000311 0.000000533 0.000002621 45 1 0.000000215 -0.000000986 -0.000000811 46 1 -0.000000084 0.000000878 -0.000000223 47 1 0.000000111 -0.000000366 -0.000000565 48 1 -0.000000214 0.000001506 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000722 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 0.000000039 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.82D-12 DEPred=-1.27D-11 R= 1.43D-01 Trust test= 1.43D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.65283493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55803 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 -0.00000 -0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 0.00000 0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -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 0.000234 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.379439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743403 -1.730726 2.573139 2 9 0 -3.567920 -1.090238 1.752927 3 9 0 -7.014340 -1.105435 -1.411772 4 8 0 -0.869916 0.259132 -1.274017 5 7 0 -2.106321 2.040718 0.703493 6 7 0 1.543505 -1.027863 0.242235 7 7 0 -1.797474 2.734082 -0.414072 8 7 0 -3.462463 3.760844 0.708605 9 7 0 8.630869 0.988163 -1.660712 10 6 0 -1.555183 -0.221009 -0.146500 11 6 0 -0.890255 -1.574971 0.260692 12 6 0 -1.417058 0.802587 1.005384 13 6 0 -3.035681 -0.462138 -0.472677 14 6 0 -0.804271 -2.529794 -0.933116 15 6 0 0.472519 -1.397046 0.874959 16 6 0 -3.968320 -0.881656 0.476785 17 6 0 -3.517369 -0.273626 -1.770358 18 6 0 2.644715 -0.978629 1.067318 19 6 0 -5.305810 -1.104440 0.193767 20 6 0 -4.851168 -0.484630 -2.106003 21 6 0 -3.101113 2.664932 1.355274 22 6 0 2.396623 -1.327540 2.372472 23 6 0 -5.725530 -0.896834 -1.112156 24 6 0 3.938132 -0.566813 0.502322 25 6 0 -2.640866 3.753589 -0.366373 26 6 0 5.121917 -0.608984 1.254152 27 6 0 3.997759 -0.117105 -0.824974 28 6 0 6.328524 -0.209945 0.703448 29 6 0 5.199927 0.283621 -1.386359 30 6 0 6.375442 0.240824 -0.624077 31 6 0 7.618775 0.652802 -1.196249 32 1 0 -1.537145 -2.017059 1.025089 33 1 0 -0.355847 1.022719 1.147685 34 1 0 -1.831625 0.413286 1.935274 35 1 0 -0.144037 -2.117000 -1.697066 36 1 0 -1.793253 -2.690962 -1.369763 37 1 0 -0.407311 -3.496441 -0.612091 38 1 0 -1.048430 1.217805 -1.335562 39 1 0 -2.809539 0.040326 -2.529201 40 1 0 -5.992639 -1.428049 0.966585 41 1 0 -5.212708 -0.335074 -3.117060 42 1 0 -3.517969 2.295139 2.281816 43 1 0 3.079462 -1.364544 3.209122 44 1 0 -2.653886 4.514885 -1.134189 45 1 0 5.107762 -0.963797 2.279569 46 1 0 3.082845 -0.086509 -1.406085 47 1 0 7.238778 -0.247436 1.292407 48 1 0 5.236087 0.631656 -2.413307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435142 0.000000 3 F 8.743746 4.679035 0.000000 4 O 4.622007 4.273455 6.295631 0.000000 5 N 5.083335 3.611159 6.201716 2.934841 0.000000 6 N 2.562674 5.330362 8.716564 3.127296 4.790635 7 N 5.942558 4.738753 6.553853 2.779433 1.350959 8 N 7.164017 4.963338 6.386901 4.786866 2.190430 9 N 9.355745 12.836788 15.786630 9.536558 11.044663 10 C 3.867710 2.900774 5.673228 1.404074 2.478236 11 C 2.835580 3.103486 6.365691 2.391585 3.840325 12 C 3.680098 2.961050 6.388487 2.406320 1.448859 13 C 5.016751 2.372994 4.138291 2.419280 2.917427 14 C 3.915053 4.113989 6.389277 2.810450 5.026271 15 C 1.751724 4.146095 7.833724 3.027071 4.300935 16 C 5.226467 1.353649 3.590956 3.737220 3.472565 17 C 6.256460 3.617036 3.612382 2.745759 3.669766 18 C 2.539318 6.251348 9.972930 4.400743 5.641026 19 C 6.530439 2.334832 2.344533 4.867327 4.515371 20 C 7.399078 4.111548 2.355137 4.134701 4.669565 21 C 5.965342 3.804910 6.097996 4.204675 1.343158 22 C 1.713465 6.001327 10.145741 5.146328 5.865762 23 C 7.491587 3.591850 1.339521 4.993940 5.002445 24 C 3.981114 7.627503 11.131510 5.191810 6.585977 25 C 7.083200 5.367822 6.620441 4.021356 2.089085 26 C 4.708441 8.717434 12.435528 6.561047 7.718262 27 C 4.974111 8.051836 11.071922 4.902801 6.652233 28 C 6.082935 9.990793 13.539132 7.479836 8.729954 29 C 6.292521 9.413700 12.293024 6.070932 7.799752 30 C 6.769716 10.309817 13.480325 7.274474 8.771680 31 C 8.195135 11.699486 14.739943 8.498171 10.005640 32 H 2.771164 2.347934 6.063746 3.303352 4.110103 33 H 3.289640 3.892084 7.444151 2.590747 2.073110 34 H 3.410928 2.304031 6.353721 3.353833 2.059436 35 H 4.378517 4.967864 6.950232 2.520293 5.186508 36 H 4.785724 3.932296 5.456685 3.092696 5.175441 37 H 3.819370 4.623048 7.071721 3.841416 5.939489 38 H 5.213679 4.605829 6.402760 0.977092 2.440095 39 H 6.464821 4.493321 4.499085 2.320668 3.866056 40 H 6.931587 2.571325 2.608550 5.840306 5.215845 41 H 8.354727 5.195418 2.597564 4.754968 5.467234 42 H 5.869561 3.426805 6.118097 4.878674 2.132741 43 H 2.448618 6.810539 11.104262 6.191320 6.690765 44 H 8.018323 6.370895 7.118891 4.616658 3.130240 45 H 4.440945 8.692572 12.672468 7.060890 7.972084 46 H 4.900067 7.430983 10.148468 3.970042 5.991899 47 H 6.784564 10.849291 14.532726 8.520215 9.639157 48 H 7.115455 9.891055 12.413441 6.222542 8.100053 6 7 8 9 10 6 N 0.000000 7 N 5.073964 0.000000 8 N 6.943266 2.255401 0.000000 9 N 7.610275 10.646721 12.631315 0.000000 10 C 3.225523 2.977056 4.497119 10.368731 0.000000 11 C 2.494565 4.454917 5.940354 10.045558 1.562417 12 C 3.563408 2.426982 3.608746 10.397275 1.547147 13 C 4.669057 3.428180 4.405809 11.816226 1.535060 14 C 3.024781 5.381844 7.023771 10.095904 2.552082 15 C 1.297555 4.886787 6.489653 8.870035 2.556954 16 C 5.518751 4.310425 4.675729 12.915289 2.578404 17 C 5.498350 3.720734 4.735528 12.214082 2.547520 18 C 1.376899 5.975934 7.738793 6.866181 4.436946 19 C 6.849915 5.235661 5.228191 14.214398 3.868260 20 C 6.833826 4.748451 5.279637 13.569551 3.843523 21 C 6.037224 2.198828 1.322792 12.228946 3.601928 22 C 2.314201 6.469316 7.936561 7.777844 4.815226 23 C 7.395297 5.394487 5.489135 14.490007 4.333707 24 C 2.452437 6.680782 8.575545 5.396151 5.542297 25 C 6.382919 1.324002 1.353016 11.677966 4.126073 26 C 3.742254 7.863653 9.648037 4.833224 6.833448 27 C 2.826973 6.471695 8.546653 4.835884 5.595203 28 C 4.876281 8.714814 10.565540 3.510769 7.929400 29 C 4.212092 7.477547 9.566450 3.513262 6.886466 30 C 5.070274 8.547338 10.533327 2.592311 7.958404 31 C 6.465506 9.675188 11.665429 1.162981 9.275076 32 H 3.328930 4.971146 6.098457 10.937705 2.144467 33 H 2.938072 2.728760 4.164275 9.415378 2.158745 34 H 4.041633 3.302527 3.920522 11.078148 2.193748 35 H 2.791936 5.283268 7.165771 9.308186 2.826725 36 H 4.061821 5.508580 6.980808 11.058161 2.766535 37 H 3.260281 6.386797 7.984133 10.143963 3.501833 38 H 3.774997 1.925956 4.058722 9.687481 1.934129 39 H 5.269809 3.571326 4.975133 11.512411 2.705360 40 H 7.581445 6.068687 5.778664 15.052832 4.731482 41 H 7.577020 5.328197 5.871594 13.982722 4.713250 42 H 6.389113 3.228093 2.150898 12.839235 4.010018 43 H 3.357817 7.328763 8.678650 7.750395 5.835049 44 H 7.087644 2.103157 2.149015 11.834724 4.960985 45 H 4.105942 8.283254 9.911556 5.634558 7.129684 46 H 2.443905 5.723403 7.881314 5.656882 4.807905 47 H 5.843634 9.667232 11.442190 3.490778 8.910943 48 H 4.841597 7.608424 9.757199 3.495431 7.210188 11 12 13 14 15 11 C 0.000000 12 C 2.546541 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903595 3.076751 0.000000 15 C 1.505368 2.902739 3.872679 2.486453 0.000000 16 C 3.162573 3.102424 1.395453 3.836064 4.488343 17 C 3.566566 3.643390 1.396974 3.626591 4.917212 18 C 3.674545 4.435602 5.908067 4.278242 2.220476 19 C 4.441059 4.406572 2.451568 4.854416 5.825695 20 C 4.741194 4.809446 2.442182 4.683560 6.169302 21 C 4.905383 2.535113 3.622742 6.123512 5.431502 22 C 3.914640 4.577175 6.193039 4.755844 2.439171 23 C 5.071929 5.092636 2.798781 5.188198 6.527989 24 C 4.938429 5.550349 7.042418 5.329556 3.583102 25 C 5.643704 3.476756 4.235509 6.570782 6.145170 26 C 6.169790 6.694222 8.339659 6.602527 4.730934 27 C 5.215048 5.789325 7.050705 5.375152 4.117686 28 C 7.360034 7.817316 9.441145 7.677032 5.977577 29 C 6.577040 7.055086 8.319628 6.646136 5.503325 30 C 7.541238 7.980838 9.438555 7.701955 6.306681 31 C 8.915674 9.301392 10.737043 9.008100 7.717562 32 H 1.094629 2.822271 2.628059 2.152805 2.108484 33 H 2.796487 1.093103 3.465816 4.141396 2.572126 34 H 2.764701 1.090007 2.830963 4.236135 3.116191 35 H 2.164129 4.177058 3.549550 1.090838 2.741129 36 H 2.172377 4.241194 2.704818 1.093032 3.441906 37 H 2.164955 4.702920 4.016809 1.093180 2.718984 38 H 3.220659 2.405893 2.741523 3.777046 3.746617 39 H 3.751845 3.874705 2.129061 3.629615 4.942292 40 H 5.153077 5.090500 3.427544 5.633992 6.465882 41 H 5.624069 5.718022 3.427586 5.387088 7.027503 42 H 5.095839 2.875903 3.927138 6.401556 5.615645 43 H 4.949361 5.456336 7.194787 5.796493 3.499361 44 H 6.491720 4.459672 5.035288 7.286220 6.982980 45 H 6.358114 6.878731 8.610586 6.908389 4.862727 46 H 4.558419 5.182162 6.200703 4.615519 3.706005 47 H 8.301082 8.724014 10.427183 8.651749 6.875910 48 H 7.039285 7.482045 8.566480 6.976508 6.133507 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640058 6.820610 0.000000 19 C 1.385139 2.783265 7.999361 0.000000 20 C 2.758232 1.391474 8.154893 2.424832 0.000000 21 C 3.755274 4.310217 6.809773 4.518623 4.996286 22 C 6.656196 7.297196 1.373577 8.007747 8.561408 23 C 2.369124 2.386963 8.649728 1.387336 1.386417 24 C 7.912760 7.799713 1.470285 9.264702 9.168528 25 C 4.894747 4.354066 7.237868 5.569213 5.086673 26 C 9.127490 9.159552 2.511588 10.493207 10.524663 27 C 8.107869 7.575975 2.480669 9.411114 8.948722 28 C 10.321220 10.152112 3.780704 11.679796 11.530568 29 C 9.427934 8.743524 3.760706 10.714197 10.106068 30 C 10.462566 9.972278 4.273898 11.786868 11.347210 31 C 11.807387 11.189351 5.703207 13.117353 12.554716 32 H 2.738684 3.843875 4.309069 3.965704 4.809868 33 H 4.138443 4.493407 3.607663 5.471462 5.750347 34 H 2.893015 4.128595 4.767431 4.172086 5.124043 35 H 4.569119 3.844837 4.088379 5.589672 4.998895 36 H 3.378497 2.996091 5.344811 4.159295 3.841978 37 H 4.550114 4.626076 4.298215 5.510569 5.572311 38 H 4.027170 2.917031 4.923158 5.084974 4.237060 39 H 3.350937 1.084173 6.612270 3.867353 2.150099 40 H 2.153211 3.866590 8.649626 1.083376 3.410835 41 H 3.842261 2.166000 8.925373 3.400319 1.084118 42 H 3.681437 4.797778 7.083166 4.371895 5.362601 43 H 7.574304 8.336876 2.219293 8.914752 9.587476 44 H 5.783220 4.907153 7.943583 6.353974 5.546857 45 H 9.253759 9.553593 2.745246 10.621339 10.892343 46 H 7.341417 6.612907 2.665625 8.600305 7.974770 47 H 11.254623 11.183734 4.657330 12.621734 12.560743 48 H 9.765442 8.823599 4.628496 10.997384 10.153485 21 22 23 24 25 21 C 0.000000 22 C 6.870199 0.000000 23 C 5.065762 8.848588 0.000000 24 C 7.792475 2.540160 9.803153 0.000000 25 C 2.088318 7.661295 5.630077 7.918568 0.000000 26 C 8.851383 3.032192 11.106276 1.402987 9.050909 27 C 7.930145 3.775241 9.758729 1.402679 7.698307 28 C 9.879669 4.415258 12.209359 2.425239 9.864283 29 C 9.060599 4.958140 10.992464 2.425382 8.634760 30 C 9.979942 5.222075 12.164128 2.803843 9.679863 31 C 11.201560 6.627850 13.434244 4.233172 10.750061 32 H 4.947329 4.214903 4.833765 5.688159 6.037776 33 H 3.205689 3.820983 6.133926 4.623998 3.869281 34 H 2.649134 4.593441 5.115246 6.025283 4.136432 35 H 6.397497 4.862030 5.743169 4.889222 6.516802 36 H 6.149953 5.780856 4.329902 6.392612 6.577041 37 H 7.006398 4.633982 5.940662 5.357939 7.590262 38 H 3.680800 5.665394 5.137788 5.606111 3.147281 39 H 4.697097 7.280219 3.374801 7.422252 4.300534 40 H 5.026380 8.506841 2.162106 9.978852 6.313520 41 H 5.784517 9.435140 2.144341 9.843348 5.558580 42 H 1.081200 6.936456 5.155682 8.182347 3.147902 43 H 7.607426 1.080565 9.819372 2.949653 8.467679 44 H 3.133651 8.481641 6.222715 8.482719 1.081334 45 H 9.022618 2.737008 11.352026 2.164310 9.449655 46 H 7.310053 4.035907 8.850451 2.145746 6.970525 47 H 10.742402 5.077364 13.201398 3.408886 10.787359 48 H 9.372584 5.899549 11.143891 3.409092 8.716811 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788755 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453147 2.454234 1.429330 32 H 6.810158 6.137404 8.076996 7.516405 8.392069 33 H 5.716616 4.913702 6.811581 6.150957 7.004339 34 H 7.061211 6.471630 8.276101 7.777710 8.598602 35 H 6.222063 4.681303 7.161939 5.866640 7.015286 36 H 7.683693 6.360610 8.741677 7.599538 8.710855 37 H 6.510962 5.556067 7.609414 6.806576 7.744226 38 H 6.936639 5.244684 7.785595 6.318010 7.521608 39 H 8.811547 7.019152 9.696229 8.094247 9.382621 40 H 11.148405 10.234077 12.384026 11.564588 12.581128 41 H 11.224393 9.493886 12.157795 10.573603 11.867259 42 H 9.172658 8.482761 10.282029 9.669716 10.513991 43 H 2.926500 4.321261 4.262383 5.322711 5.304159 44 H 9.613601 8.111432 10.314292 8.924660 10.002829 45 H 1.085160 3.403995 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149283 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792516 0.000000 33 H 8.320184 3.263548 0.000000 34 H 9.958607 2.611845 1.780343 0.000000 35 H 8.257352 3.059554 4.242088 4.737531 0.000000 36 H 9.989852 2.501010 4.711167 4.534434 1.776647 37 H 9.054034 2.479002 4.849976 4.878904 1.774639 38 H 8.686719 4.034336 2.585391 3.458181 3.474124 39 H 10.530984 4.299396 4.528265 4.585516 3.528656 40 H 13.938379 4.494640 6.149186 4.652195 6.463424 41 H 13.012009 5.787593 6.604600 6.125181 5.557254 42 H 11.782244 4.908980 3.592258 2.550533 6.832415 43 H 6.639453 5.148673 4.663678 5.376071 5.918430 44 H 10.974839 6.969640 4.762683 5.188528 7.113232 45 H 4.582564 6.843820 5.922706 7.083078 6.687667 46 H 4.600573 5.566142 4.424560 5.963765 3.823654 47 H 2.673619 8.956553 7.701466 9.117129 8.181575 48 H 2.675608 8.044559 6.641033 8.301228 6.083900 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979245 4.812334 0.000000 39 H 3.136410 4.685588 2.431612 0.000000 40 H 4.968733 6.161684 6.061817 4.950633 0.000000 41 H 4.505100 6.273830 4.788149 2.502343 4.298725 42 H 6.416375 7.182847 4.510509 5.360218 4.660039 43 H 6.816812 5.595019 6.660494 8.341603 9.345375 44 H 7.260882 8.336728 3.672707 4.689559 7.132951 45 H 7.995294 6.722501 7.465070 9.317521 11.187420 46 H 5.528185 4.943608 4.332857 5.999806 9.475955 47 H 9.728081 8.523252 8.816517 10.754356 13.287980 48 H 7.844769 7.220354 6.403145 8.068160 11.905896 41 42 43 44 45 41 H 0.000000 42 H 6.240033 0.000000 43 H 10.480480 7.601268 0.000000 44 H 5.831076 4.164493 9.289957 0.000000 45 H 11.663233 9.220841 2.266863 10.095191 0.000000 46 H 8.473808 7.927396 4.788895 7.359133 4.295808 47 H 13.209488 11.097352 4.713983 11.244237 2.455380 48 H 10.516994 10.071984 6.344096 8.886354 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740830 0.0626764 0.0596325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5702731344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1623 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1451 729. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000318 -0.000001458 -0.000001002 2 9 0.000000186 -0.000001081 -0.000000417 3 9 -0.000000054 0.000000421 -0.000000028 4 8 -0.000000133 0.000000740 0.000000231 5 7 0.000000076 -0.000000672 0.000001146 6 7 0.000000108 -0.000000149 -0.000000642 7 7 -0.000000248 0.000000067 0.000001619 8 7 -0.000000147 -0.000000403 0.000002071 9 7 -0.000000117 0.000001321 -0.000000050 10 6 0.000000029 0.000000035 -0.000000007 11 6 0.000000047 -0.000000055 -0.000000670 12 6 -0.000000041 -0.000000530 0.000000562 13 6 -0.000000071 0.000000093 0.000000134 14 6 0.000000098 0.000000441 -0.000001225 15 6 0.000000080 -0.000000451 -0.000000732 16 6 0.000000104 -0.000000503 0.000000003 17 6 -0.000000152 0.000000755 0.000000091 18 6 0.000000082 -0.000000486 -0.000000611 19 6 0.000000154 -0.000000345 -0.000000085 20 6 -0.000000123 0.000000885 0.000000130 21 6 0.000000071 -0.000000849 0.000001800 22 6 0.000000275 -0.000001081 -0.000000823 23 6 -0.000000114 0.000000329 -0.000000179 24 6 0.000000054 -0.000000109 -0.000000528 25 6 -0.000000206 0.000000110 0.000002384 26 6 0.000000112 -0.000000469 -0.000000639 27 6 -0.000000069 0.000000629 -0.000000254 28 6 0.000000104 -0.000000100 -0.000000500 29 6 -0.000000103 0.000000994 -0.000000188 30 6 -0.000000046 0.000000621 -0.000000269 31 6 -0.000000173 0.000000954 -0.000000116 32 1 0.000000094 -0.000000636 -0.000000920 33 1 0.000000021 -0.000000615 0.000000628 34 1 0.000000110 -0.000001165 0.000000418 35 1 -0.000000020 0.000000903 -0.000001067 36 1 0.000000008 0.000000643 -0.000001260 37 1 0.000000115 0.000000313 -0.000001772 38 1 -0.000000082 0.000000592 0.000000769 39 1 -0.000000186 0.000001203 0.000000289 40 1 0.000000099 -0.000000806 -0.000000295 41 1 -0.000000212 0.000001408 0.000000260 42 1 -0.000000010 -0.000001457 0.000001614 43 1 0.000000271 -0.000001541 -0.000000902 44 1 -0.000000275 0.000000410 0.000002673 45 1 0.000000189 -0.000000986 -0.000000843 46 1 -0.000000114 0.000000894 -0.000000205 47 1 0.000000086 -0.000000355 -0.000000626 48 1 -0.000000195 0.000001542 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000042 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.50D-11 DEPred=-1.38D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.03381371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 -0.00000 0.00000 -0.00000 -0.00000 3.31028 R2 3.23798 -0.00000 0.00000 0.00000 0.00000 3.23798 R3 2.55803 -0.00000 0.00000 -0.00000 -0.00000 2.55802 R4 2.53133 -0.00000 0.00000 -0.00000 -0.00000 2.53133 R5 2.65331 0.00000 0.00000 -0.00000 -0.00000 2.65331 R6 1.84644 -0.00000 0.00000 -0.00000 -0.00000 1.84644 R7 2.55294 -0.00000 0.00000 -0.00000 -0.00000 2.55294 R8 2.73795 -0.00000 0.00000 -0.00000 -0.00000 2.73795 R9 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R10 2.45202 0.00000 0.00000 0.00000 0.00000 2.45202 R11 2.60196 0.00000 0.00000 -0.00000 -0.00000 2.60196 R12 2.50200 -0.00000 0.00000 -0.00000 -0.00000 2.50200 R13 2.49971 0.00000 0.00000 0.00000 0.00000 2.49971 R14 2.55683 -0.00000 0.00000 -0.00000 -0.00000 2.55683 R15 2.19772 0.00000 0.00000 0.00000 0.00000 2.19772 R16 2.95254 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R35 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R36 2.61995 -0.00000 0.00000 -0.00000 -0.00000 2.61995 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R39 2.04197 -0.00000 0.00000 -0.00000 -0.00000 2.04197 R40 2.65126 0.00000 0.00000 -0.00000 -0.00000 2.65126 R41 2.65068 -0.00000 0.00000 -0.00000 -0.00000 2.65068 R42 2.04342 -0.00000 0.00000 -0.00000 -0.00000 2.04342 R43 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R44 2.05066 -0.00000 0.00000 -0.00000 -0.00000 2.05066 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R47 2.65082 -0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R49 2.64881 0.00000 0.00000 0.00000 0.00000 2.64881 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.70104 -0.00000 0.00000 -0.00000 -0.00000 2.70104 A1 1.56164 0.00000 0.00000 0.00000 0.00000 1.56164 A2 1.87227 0.00000 0.00000 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0.00001 0.01370 D103 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D104 -3.12863 -0.00000 0.00000 0.00000 0.00000 -3.12863 D105 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D106 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D107 -0.00398 -0.00000 0.00000 -0.00000 -0.00000 -0.00398 D108 3.13961 0.00000 0.00000 -0.00000 -0.00000 3.13961 D109 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D110 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D111 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13119 D112 -0.00659 0.00000 0.00000 -0.00000 -0.00000 -0.00659 D113 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D114 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D115 3.14027 -0.00000 0.00000 -0.00000 -0.00000 3.14027 D116 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D119 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D120 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D121 0.00180 -0.00000 0.00000 0.00000 0.00000 0.00181 D122 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D123 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D124 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.572931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730768 2.573134 2 9 0 -3.567913 -1.090223 1.752937 3 9 0 -7.014355 -1.105420 -1.411739 4 8 0 -0.869918 0.259097 -1.274037 5 7 0 -2.106290 2.040716 0.703463 6 7 0 1.543497 -1.027878 0.242235 7 7 0 -1.797441 2.734062 -0.414112 8 7 0 -3.462397 3.760870 0.708573 9 7 0 8.630840 0.988251 -1.660680 10 6 0 -1.555182 -0.221026 -0.146510 11 6 0 -0.890263 -1.574989 0.260692 12 6 0 -1.417041 0.802579 1.005364 13 6 0 -3.035685 -0.462147 -0.472675 14 6 0 -0.804286 -2.529822 -0.933109 15 6 0 0.472512 -1.397070 0.874958 16 6 0 -3.968321 -0.881650 0.476797 17 6 0 -3.517379 -0.273643 -1.770355 18 6 0 2.644707 -0.978648 1.067318 19 6 0 -5.305814 -1.104425 0.193790 20 6 0 -4.851182 -0.484639 -2.105990 21 6 0 -3.101061 2.664957 1.355250 22 6 0 2.396619 -1.327572 2.372468 23 6 0 -5.725540 -0.896826 -1.112133 24 6 0 3.938120 -0.566814 0.502327 25 6 0 -2.640812 3.753587 -0.366414 26 6 0 5.121913 -0.609028 1.254142 27 6 0 3.997736 -0.117045 -0.824949 28 6 0 6.328516 -0.209966 0.703444 29 6 0 5.199899 0.283703 -1.386327 30 6 0 6.375422 0.240866 -0.624059 31 6 0 7.618750 0.652869 -1.196224 32 1 0 -1.537157 -2.017067 1.025093 33 1 0 -0.355828 1.022700 1.147659 34 1 0 -1.831610 0.413291 1.935258 35 1 0 -0.144046 -2.117039 -1.697060 36 1 0 -1.793268 -2.690985 -1.369755 37 1 0 -0.407334 -3.496470 -0.612074 38 1 0 -1.048419 1.217772 -1.335588 39 1 0 -2.809552 0.040298 -2.529205 40 1 0 -5.992641 -1.428022 0.966614 41 1 0 -5.212727 -0.335089 -3.117045 42 1 0 -3.517915 2.295181 2.281799 43 1 0 3.079458 -1.364577 3.209118 44 1 0 -2.653825 4.514875 -1.134238 45 1 0 5.107767 -0.963893 2.279541 46 1 0 3.082816 -0.086418 -1.406049 47 1 0 7.238776 -0.247489 1.292392 48 1 0 5.236050 0.631787 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622022 4.273455 6.295631 0.000000 5 N 5.083356 3.611166 6.201721 2.934840 0.000000 6 N 2.562673 5.330349 8.716563 3.127292 4.790609 7 N 5.942578 4.738759 6.553859 2.779428 1.350959 8 N 7.164036 4.963359 6.386932 4.786867 2.190430 9 N 9.355743 12.836760 15.786625 9.536538 11.044583 10 C 3.867721 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840324 12 C 3.680117 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915042 4.113991 6.389285 2.810447 5.026271 15 C 1.751724 4.146087 7.833723 3.027076 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256465 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251334 9.972927 4.400744 5.641004 19 C 6.530435 2.334832 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669569 21 C 5.965362 3.804929 6.098019 4.204677 1.343158 22 C 1.713465 6.001316 10.145738 5.146337 5.865760 23 C 7.491586 3.591850 1.339521 4.993941 5.002451 24 C 3.981113 7.627485 11.131507 5.191804 6.585937 25 C 7.083219 5.367836 6.620463 4.021355 2.089085 26 C 4.708440 8.717421 12.435527 6.561049 7.718245 27 C 4.974109 8.051808 11.071917 4.902776 6.652150 28 C 6.082935 9.990776 13.539130 7.479833 8.729921 29 C 6.292519 9.413670 12.293018 6.070905 7.799661 30 C 6.769715 10.309792 13.480321 7.274459 8.771614 31 C 8.195133 11.699460 14.739938 8.498152 10.005565 32 H 2.771163 2.347929 6.063740 3.303351 4.110105 33 H 3.289661 3.892081 7.444152 2.590750 2.073110 34 H 3.410947 2.304028 6.353717 3.353833 2.059437 35 H 4.378507 4.967866 6.950246 2.520290 5.186505 36 H 4.785716 3.932303 5.456695 3.092689 5.175443 37 H 3.819351 4.623047 7.071726 3.841414 5.939488 38 H 5.213695 4.605831 6.402766 0.977092 2.440093 39 H 6.464829 4.493321 4.499085 2.320668 3.866056 40 H 6.931582 2.571326 2.608550 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754969 5.467237 42 H 5.869579 3.426830 6.118121 4.878678 2.132741 43 H 2.448619 6.810527 11.104258 6.191330 6.690763 44 H 8.018342 6.370908 7.118914 4.616656 3.130240 45 H 4.440945 8.692566 12.672467 7.060902 7.972096 46 H 4.900065 7.430949 10.148460 3.970001 5.991791 47 H 6.784565 10.849278 14.532726 8.520218 9.639138 48 H 7.115453 9.891020 12.413434 6.222505 8.099938 6 7 8 9 10 6 N 0.000000 7 N 5.073938 0.000000 8 N 6.943238 2.255401 0.000000 9 N 7.610275 10.646635 12.631198 0.000000 10 C 3.225514 2.977054 4.497125 10.368708 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563386 2.426982 3.608746 10.397219 1.547147 13 C 4.669052 3.428181 4.405826 11.816209 1.535060 14 C 3.024790 5.381839 7.023779 10.095929 2.552081 15 C 1.297555 4.886783 6.489649 8.870035 2.556955 16 C 5.518743 4.310430 4.675753 12.915269 2.578405 17 C 5.498350 3.720735 4.735546 12.214074 2.547520 18 C 1.376899 5.975913 7.738763 6.866181 4.436940 19 C 6.849909 5.235667 5.228220 14.214382 3.868260 20 C 6.833827 4.748454 5.279662 13.569547 3.843523 21 C 6.037197 2.198828 1.322792 12.228846 3.601934 22 C 2.314201 6.469316 7.936552 7.777843 4.815228 23 C 7.395295 5.394493 5.489164 14.489999 4.333708 24 C 2.452437 6.680742 8.575491 5.396151 5.542286 25 C 6.382891 1.324001 1.353016 11.677857 4.126076 26 C 3.742253 7.863637 9.648007 4.833223 6.833445 27 C 2.826975 6.471605 8.546549 4.835884 5.595175 28 C 4.876280 8.714781 10.565489 3.510769 7.929391 29 C 4.212094 7.477448 9.566330 3.513262 6.886437 30 C 5.070274 8.547268 10.533234 2.592311 7.958384 31 C 6.465507 9.675108 11.665322 1.162981 9.275054 32 H 3.328932 4.971146 6.098467 10.937709 2.144467 33 H 2.938043 2.728762 4.164270 9.415315 2.158745 34 H 4.041613 3.302527 3.920524 11.078095 2.193748 35 H 2.791942 5.283262 7.165775 9.308210 2.826725 36 H 4.061827 5.508576 6.980821 11.058184 2.766534 37 H 3.260297 6.386792 7.984141 10.144007 3.501833 38 H 3.774983 1.925951 4.058723 9.687436 1.934130 39 H 5.269811 3.571323 4.975145 11.512407 2.705359 40 H 7.581439 6.068694 5.778695 15.052815 4.731482 41 H 7.577023 5.328200 5.871617 13.982724 4.713250 42 H 6.389087 3.228093 2.150899 12.839138 4.010026 43 H 3.357817 7.328764 8.678641 7.750392 5.835052 44 H 7.087615 2.103157 2.149015 11.834605 4.960986 45 H 4.105939 8.283269 9.911561 5.634558 7.129689 46 H 2.443909 5.723282 7.881184 5.656883 4.807866 47 H 5.843633 9.667214 11.442155 3.490778 8.910939 48 H 4.841600 7.608294 9.757048 3.495431 7.210151 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076755 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836068 4.488339 17 C 3.566566 3.643390 1.396974 3.626596 4.917215 18 C 3.674545 4.435584 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854422 5.825691 20 C 4.741195 4.809446 2.442182 4.683567 6.169303 21 C 4.905388 2.535113 3.622757 6.123520 5.431498 22 C 3.914640 4.577174 6.193038 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188205 6.527988 24 C 4.938430 5.550319 7.042410 5.329567 3.583102 25 C 5.643705 3.476756 4.235519 6.570784 6.145165 26 C 6.169788 6.694210 8.339657 6.602526 4.730933 27 C 5.215050 5.789262 7.050687 5.375184 4.117688 28 C 7.360034 7.817292 9.441139 7.677037 5.977577 29 C 6.577042 7.055020 8.319608 6.646169 5.503326 30 C 7.541240 7.980790 9.438542 7.701975 6.306682 31 C 8.915675 9.301340 10.737027 9.008123 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141391 2.572120 34 H 2.764700 1.090007 2.830959 4.236135 3.116187 35 H 2.164129 4.177054 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777043 3.746618 39 H 3.751846 3.874704 2.129061 3.629619 4.942296 40 H 5.153075 5.090501 3.427544 5.633998 6.465877 41 H 5.624070 5.718022 3.427586 5.387095 7.027506 42 H 5.095846 2.875904 3.927154 6.401568 5.615642 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358110 6.878741 8.610590 6.908373 4.862724 46 H 4.558423 5.182078 6.200677 4.615566 3.706007 47 H 8.301081 8.724001 10.427180 8.651748 6.875909 48 H 7.039289 7.481963 8.566455 6.976552 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640050 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755295 4.310232 6.809745 4.518647 4.996304 22 C 6.656191 7.297200 1.373577 8.007740 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912748 7.799711 1.470285 9.264693 9.168528 25 C 4.894762 4.354078 7.237841 5.569232 5.086690 26 C 9.127483 9.159554 2.511587 10.493200 10.524666 27 C 8.107849 7.575966 2.480669 9.411099 8.948717 28 C 10.321210 10.152113 3.780704 11.679788 11.530569 29 C 9.427912 8.743514 3.760706 10.714181 10.106062 30 C 10.462549 9.972272 4.273898 11.786855 11.347207 31 C 11.807368 11.189344 5.703207 13.117339 12.554712 32 H 2.738678 3.843870 4.309070 3.965697 4.809863 33 H 4.138443 4.493408 3.607639 5.471461 5.750349 34 H 2.893011 4.128591 4.767414 4.172082 5.124039 35 H 4.569126 3.844848 4.088382 5.589682 4.998908 36 H 3.378505 2.996094 5.344815 4.159305 3.841984 37 H 4.550115 4.626079 4.298226 5.510571 5.572315 38 H 4.027175 2.917037 4.923150 5.084978 4.237066 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649617 1.083376 3.410835 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681461 4.797793 7.083138 4.371921 5.362620 43 H 7.574298 8.336879 2.219292 8.914745 9.587477 44 H 5.783235 4.907165 7.943556 6.353994 5.546874 45 H 9.253757 9.553599 2.745244 10.621336 10.892348 46 H 7.341391 6.612892 2.665625 8.600286 7.974761 47 H 11.254616 11.183737 4.657330 12.621728 12.560746 48 H 9.765416 8.823585 4.628496 10.997365 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065785 8.848585 0.000000 24 C 7.792426 2.540159 9.803149 0.000000 25 C 2.088318 7.661290 5.630097 7.918518 0.000000 26 C 8.851357 3.032192 11.106275 1.402987 9.050884 27 C 7.930052 3.775239 9.758721 1.402679 7.698205 28 C 9.879624 4.415258 12.209356 2.425239 9.864238 29 C 9.060494 4.958138 10.992454 2.425382 8.634643 30 C 9.979861 5.222073 12.164121 2.803842 9.679776 31 C 11.201468 6.627848 13.434237 4.233171 10.749960 32 H 4.947338 4.214904 4.833759 5.688161 6.037781 33 H 3.205684 3.820982 6.133927 4.623959 3.869278 34 H 2.649135 4.593439 5.115242 6.025254 4.136433 35 H 6.397502 4.862026 5.743181 4.889232 6.516802 36 H 6.149967 5.780855 4.329912 6.392621 6.577045 37 H 7.006405 4.633979 5.940667 5.357961 7.590263 38 H 3.680801 5.665399 5.137794 5.606091 3.147279 39 H 4.697106 7.280225 3.374801 7.422253 4.300541 40 H 5.026405 8.506833 2.162106 9.978841 6.313540 41 H 5.784534 9.435143 2.144341 9.843351 5.558596 42 H 1.081201 6.936446 5.155706 8.182298 3.147903 43 H 7.607417 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481637 6.222735 8.482668 1.081334 45 H 9.022624 2.737010 11.352027 2.164310 9.449665 46 H 7.309937 4.035904 8.850440 2.145746 6.970394 47 H 10.742371 5.077365 13.201397 3.408886 10.787331 48 H 9.372453 5.899546 11.143880 3.409092 8.716660 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137408 8.076998 7.516409 8.392072 33 H 5.716600 4.913625 6.811553 6.150878 7.004282 34 H 7.061200 6.471574 8.276078 7.777650 8.598558 35 H 6.222059 4.681337 7.161942 5.866675 7.015306 36 H 7.683692 6.360637 8.741682 7.599568 8.710873 37 H 6.510965 5.556120 7.609427 6.806632 7.744263 38 H 6.936635 5.244632 7.785581 6.317954 7.521571 39 H 8.811553 7.019146 9.696233 8.094240 9.382619 40 H 11.148396 10.234060 12.384016 11.564570 12.581113 41 H 11.224398 9.493886 12.157800 10.573603 11.867262 42 H 9.172630 8.482672 10.281983 9.669616 10.513912 43 H 2.926501 4.321257 4.262383 5.322707 5.304156 44 H 9.613576 8.111325 10.314245 8.924536 10.002736 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320124 3.263548 0.000000 34 H 9.958558 2.611848 1.780343 0.000000 35 H 8.257375 3.059554 4.242080 4.737529 0.000000 36 H 9.989873 2.501010 4.711164 4.534436 1.776647 37 H 9.054075 2.479001 4.849970 4.878903 1.774639 38 H 8.686677 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299392 4.528267 4.585512 3.528666 40 H 13.938362 4.494634 6.149185 4.652192 6.463433 41 H 13.012011 5.787588 6.604602 6.125177 5.557268 42 H 11.782154 4.908992 3.592253 2.550534 6.832423 43 H 6.639450 5.148674 4.663678 5.376070 5.918426 44 H 10.974731 6.969643 4.762681 5.188529 7.113230 45 H 4.582564 6.843817 5.922717 7.083087 6.687649 46 H 4.600573 5.566148 4.424459 5.963692 3.823709 47 H 2.673619 8.956554 7.701451 9.117116 8.181572 48 H 2.675608 8.044565 6.640937 8.301154 6.083948 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812332 0.000000 39 H 3.136409 4.685591 2.431616 0.000000 40 H 4.968745 6.161687 6.061822 4.950633 0.000000 41 H 4.505105 6.273835 4.788155 2.502344 4.298725 42 H 6.416394 7.182858 4.510511 5.360228 4.660067 43 H 6.816810 5.595016 6.660499 8.341610 9.345364 44 H 7.260884 8.336727 3.672704 4.689565 7.132972 45 H 7.995280 6.722480 7.465082 9.317531 11.187415 46 H 5.528226 4.943682 4.332779 5.999794 9.475935 47 H 9.728079 8.523255 8.816512 10.754363 13.287972 48 H 7.844809 7.220427 6.403070 8.068148 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240050 0.000000 43 H 10.480483 7.601255 0.000000 44 H 5.831094 4.164493 9.289953 0.000000 45 H 11.663239 9.220844 2.266870 10.095202 0.000000 46 H 8.473805 7.927287 4.788890 7.358996 4.295808 47 H 13.209495 11.097320 4.713985 11.244208 2.455381 48 H 10.516992 10.071860 6.344090 8.886191 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626768 0.0596326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.5710055463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-69772.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2427 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3162 597. Error on total polarization charges = 0.00628 SCF Done: E(RAPF) = -1794.20101435 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 0.000000200 -0.000001229 -0.000000846 2 9 0.000000156 -0.000001143 -0.000000128 3 9 -0.000000048 0.000000414 -0.000000063 4 8 -0.000000079 0.000000513 0.000000271 5 7 -0.000000185 -0.000000278 0.000001440 6 7 0.000000009 0.000000014 -0.000000571 7 7 -0.000000062 0.000000196 0.000001655 8 7 -0.000000108 -0.000000707 0.000002548 9 7 -0.000000220 0.000001237 -0.000000015 10 6 -0.000000036 -0.000000043 0.000000094 11 6 0.000000136 -0.000000335 -0.000000790 12 6 0.000000109 -0.000000699 0.000000593 13 6 0.000000046 0.000000110 -0.000000103 14 6 -0.000000005 0.000000466 -0.000001262 15 6 0.000000167 -0.000000448 -0.000000730 16 6 0.000000037 -0.000000388 -0.000000304 17 6 -0.000000076 0.000000792 0.000000219 18 6 0.000000162 -0.000000414 -0.000000707 19 6 -0.000000041 -0.000000375 -0.000000255 20 6 -0.000000137 0.000000893 0.000000138 21 6 -0.000000143 -0.000000900 0.000001572 22 6 0.000000173 -0.000001251 -0.000000835 23 6 0.000000040 0.000000302 0.000000151 24 6 0.000000061 -0.000000076 -0.000000537 25 6 -0.000000205 0.000000012 0.000002088 26 6 0.000000118 -0.000000406 -0.000000637 27 6 -0.000000042 0.000000607 -0.000000339 28 6 0.000000006 -0.000000074 -0.000000530 29 6 -0.000000123 0.000000953 -0.000000140 30 6 -0.000000068 0.000000623 -0.000000274 31 6 -0.000000063 0.000001020 -0.000000166 32 1 0.000000239 -0.000000619 -0.000000916 33 1 0.000000040 -0.000000661 0.000000613 34 1 0.000000118 -0.000001085 0.000000380 35 1 -0.000000029 0.000000877 -0.000001074 36 1 0.000000045 0.000000634 -0.000001260 37 1 0.000000119 0.000000283 -0.000001806 38 1 -0.000000232 0.000000725 0.000000777 39 1 -0.000000181 0.000001219 0.000000248 40 1 0.000000169 -0.000000802 -0.000000283 41 1 -0.000000203 0.000001416 0.000000218 42 1 0.000000115 -0.000001321 0.000001429 43 1 0.000000305 -0.000001618 -0.000000890 44 1 -0.000000315 0.000000540 0.000002621 45 1 0.000000218 -0.000000989 -0.000000806 46 1 -0.000000083 0.000000878 -0.000000225 47 1 0.000000113 -0.000000368 -0.000000561 48 1 -0.000000213 0.000001505 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000000723 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 0.000000045 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= 4.59D-11 DEPred=-1.57D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00156 0.00271 0.00332 0.00356 0.00538 Eigenvalues --- 0.00598 0.00970 0.01308 0.01483 0.01546 Eigenvalues --- 0.01802 0.01933 0.01977 0.02057 0.02064 Eigenvalues --- 0.02126 0.02134 0.02163 0.02169 0.02178 Eigenvalues --- 0.02190 0.02199 0.02203 0.02230 0.02244 Eigenvalues --- 0.02258 0.02269 0.02280 0.02296 0.02476 Eigenvalues --- 0.02509 0.02628 0.02885 0.03882 0.04820 Eigenvalues --- 0.04924 0.05074 0.05504 0.05609 0.05680 Eigenvalues --- 0.05694 0.05894 0.06201 0.06510 0.06886 Eigenvalues --- 0.07333 0.08269 0.08334 0.09353 0.12389 Eigenvalues --- 0.14619 0.14857 0.15412 0.15979 0.16001 Eigenvalues --- 0.16002 0.16005 0.16009 0.16014 0.16026 Eigenvalues --- 0.16069 0.16094 0.16205 0.16977 0.17571 Eigenvalues --- 0.17848 0.18700 0.20476 0.22034 0.22277 Eigenvalues --- 0.22752 0.22950 0.23309 0.24009 0.24100 Eigenvalues --- 0.24465 0.24691 0.24930 0.24992 0.25075 Eigenvalues --- 0.25314 0.25780 0.25839 0.26472 0.27174 Eigenvalues --- 0.27377 0.28467 0.29595 0.30350 0.31023 Eigenvalues --- 0.32450 0.33121 0.33812 0.34446 0.34498 Eigenvalues --- 0.34561 0.34580 0.34805 0.35129 0.35251 Eigenvalues --- 0.35398 0.35438 0.35483 0.35529 0.35550 Eigenvalues --- 0.35588 0.35671 0.35737 0.36042 0.36106 Eigenvalues --- 0.36331 0.41423 0.42192 0.42476 0.42862 Eigenvalues --- 0.43047 0.44576 0.45067 0.45672 0.46315 Eigenvalues --- 0.46651 0.47081 0.47533 0.47602 0.47694 Eigenvalues --- 0.48410 0.49062 0.49572 0.50111 0.52786 Eigenvalues --- 0.53232 0.54673 0.55684 0.56744 0.61045 Eigenvalues --- 0.63706 0.67493 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.51681895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55856380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31028 0.00000 0.00000 0.00000 0.00000 3.31028 R2 3.23798 0.00000 0.00000 -0.00000 -0.00000 3.23798 R3 2.55802 0.00000 0.00000 0.00000 0.00000 2.55803 R4 2.53133 0.00000 0.00000 0.00000 0.00000 2.53133 R5 2.65331 -0.00000 0.00000 0.00000 0.00000 2.65331 R6 1.84644 0.00000 0.00000 0.00000 0.00000 1.84644 R7 2.55294 0.00000 0.00000 0.00000 0.00000 2.55294 R8 2.73795 0.00000 0.00000 0.00000 0.00000 2.73795 R9 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R10 2.45202 -0.00000 0.00000 -0.00000 -0.00000 2.45202 R11 2.60196 -0.00000 0.00000 0.00000 0.00000 2.60196 R12 2.50200 0.00000 0.00000 0.00000 0.00000 2.50200 R13 2.49971 -0.00000 0.00000 -0.00000 -0.00000 2.49971 R14 2.55683 0.00000 0.00000 0.00000 0.00000 2.55683 R15 2.19772 -0.00000 0.00000 -0.00000 -0.00000 2.19772 R16 2.95254 0.00000 0.00000 0.00000 0.00000 2.95254 R17 2.92368 0.00000 0.00000 0.00000 0.00000 2.92368 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89335 0.00000 0.00000 -0.00000 -0.00000 2.89335 R20 2.84473 -0.00000 0.00000 -0.00000 -0.00000 2.84473 R21 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 R22 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R23 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05982 R24 2.63702 0.00000 0.00000 0.00000 0.00000 2.63702 R25 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R26 2.06139 -0.00000 0.00000 0.00000 0.00000 2.06139 R27 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R28 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R29 2.61753 -0.00000 0.00000 0.00000 0.00000 2.61753 R30 2.62951 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R31 2.04879 0.00000 0.00000 0.00000 0.00000 2.04879 R32 2.59568 0.00000 0.00000 0.00000 0.00000 2.59569 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62169 -0.00000 0.00000 -0.00000 -0.00000 2.62169 R35 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R36 2.61995 0.00000 0.00000 0.00000 0.00000 2.61995 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R39 2.04197 0.00000 0.00000 0.00000 0.00000 2.04197 R40 2.65126 -0.00000 0.00000 0.00000 0.00000 2.65126 R41 2.65068 0.00000 0.00000 0.00000 0.00000 2.65068 R42 2.04342 0.00000 0.00000 0.00000 0.00000 2.04342 R43 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R44 2.05066 0.00000 0.00000 0.00000 0.00000 2.05066 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04902 -0.00000 0.00000 -0.00000 -0.00000 2.04902 R47 2.65082 0.00000 0.00000 -0.00000 -0.00000 2.65082 R48 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R49 2.64881 -0.00000 0.00000 -0.00000 -0.00000 2.64881 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.70104 0.00000 0.00000 0.00000 0.00000 2.70104 A1 1.56164 -0.00000 0.00000 -0.00000 -0.00000 1.56164 A2 1.87227 -0.00000 0.00000 -0.00000 -0.00000 1.87227 A3 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A4 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A5 2.27624 -0.00000 0.00000 -0.00000 -0.00000 2.27624 A6 1.95854 -0.00000 0.00000 0.00000 0.00000 1.95854 A7 1.79238 -0.00000 0.00000 -0.00000 -0.00000 1.79238 A8 1.79065 0.00000 0.00000 -0.00000 -0.00000 1.79065 A9 1.87331 0.00000 0.00000 -0.00000 -0.00000 1.87331 A10 1.90505 0.00000 0.00000 -0.00000 -0.00000 1.90504 A11 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A12 1.91910 -0.00000 0.00000 0.00000 0.00000 1.91910 A13 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A14 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A15 1.94026 0.00000 0.00000 0.00000 0.00000 1.94026 A16 1.97054 -0.00000 0.00000 -0.00000 -0.00000 1.97054 A17 1.85509 -0.00000 0.00000 -0.00000 -0.00000 1.85509 A18 1.91881 0.00000 0.00000 0.00000 0.00000 1.91881 A19 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A20 1.87316 -0.00000 0.00000 -0.00000 -0.00000 1.87316 A21 1.94741 0.00000 0.00000 -0.00000 -0.00000 1.94741 A22 1.89324 0.00000 0.00000 0.00000 0.00000 1.89324 A23 1.87762 -0.00000 0.00000 -0.00000 -0.00000 1.87762 A24 1.89318 -0.00000 0.00000 -0.00000 -0.00000 1.89318 A25 1.94433 -0.00000 0.00000 0.00000 0.00000 1.94433 A26 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A27 2.14985 0.00000 0.00000 -0.00000 -0.00000 2.14985 A28 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A29 2.02880 -0.00000 0.00000 0.00000 0.00000 2.02880 A30 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A31 1.93117 0.00000 0.00000 -0.00000 -0.00000 1.93117 A32 1.92075 0.00000 0.00000 0.00000 0.00000 1.92076 A33 1.90040 -0.00000 0.00000 -0.00000 -0.00000 1.90040 A34 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.89177 -0.00000 0.00000 -0.00000 -0.00000 1.89177 A36 1.98153 0.00000 0.00000 0.00000 0.00000 1.98153 A37 2.10954 -0.00000 0.00000 0.00000 0.00000 2.10954 A38 2.19181 -0.00000 0.00000 -0.00000 -0.00000 2.19180 A39 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 A40 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13427 -0.00000 0.00000 -0.00000 -0.00000 2.13427 A43 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 A44 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A45 1.99967 -0.00000 0.00000 -0.00000 -0.00000 1.99967 A46 2.07523 -0.00000 0.00000 -0.00000 -0.00000 2.07523 A47 2.20827 0.00000 0.00000 0.00000 0.00000 2.20828 A48 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 A49 2.11117 -0.00000 0.00000 -0.00000 -0.00000 2.11117 A50 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A51 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 A52 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A53 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A54 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A55 2.14415 -0.00000 0.00000 0.00000 0.00000 2.14415 A56 2.21052 -0.00000 0.00000 -0.00000 -0.00000 2.21052 A57 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A58 2.10711 -0.00000 0.00000 -0.00000 -0.00000 2.10711 A59 2.25269 -0.00000 0.00000 0.00000 0.00000 2.25269 A60 2.06955 0.00000 0.00000 0.00000 0.00000 2.06955 A61 2.08604 -0.00000 0.00000 -0.00000 -0.00000 2.08604 A62 2.12760 0.00000 0.00000 0.00000 0.00000 2.12760 A63 2.12694 -0.00000 0.00000 0.00000 0.00000 2.12694 A64 2.08383 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A66 2.00376 -0.00000 0.00000 -0.00000 -0.00000 2.00376 A67 2.12258 0.00000 0.00000 0.00000 0.00000 2.12258 A68 2.15683 -0.00000 0.00000 -0.00000 -0.00000 2.15683 A69 2.10985 -0.00000 0.00000 0.00000 0.00000 2.10985 A70 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A71 2.07291 -0.00000 0.00000 -0.00000 -0.00000 2.07290 A72 2.10929 -0.00000 0.00000 0.00000 0.00000 2.10929 A73 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A74 2.10209 -0.00000 0.00000 -0.00000 -0.00000 2.10209 A75 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 A76 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A77 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A78 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A79 2.10025 -0.00000 0.00000 -0.00000 -0.00000 2.10025 A80 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A81 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A82 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A83 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A84 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 A85 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.12269 -0.00000 0.00000 -0.00000 -0.00000 3.12269 D3 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D4 3.13254 0.00000 0.00000 0.00001 0.00001 3.13255 D5 -2.79056 -0.00000 0.00000 -0.00001 -0.00001 -2.79057 D6 -0.71126 -0.00000 0.00000 -0.00001 -0.00001 -0.71127 D7 1.41281 -0.00000 0.00000 -0.00001 -0.00001 1.41281 D8 3.11002 -0.00000 0.00000 -0.00001 -0.00001 3.11001 D9 0.00036 -0.00000 0.00000 0.00000 0.00000 0.00036 D10 -0.99089 -0.00000 0.00000 -0.00001 -0.00001 -0.99090 D11 1.09354 -0.00000 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0.00000 0.00000 3.13872 D30 -0.90782 -0.00000 0.00000 -0.00001 -0.00001 -0.90783 D31 1.25810 0.00000 0.00000 -0.00001 -0.00001 1.25809 D32 -2.97603 -0.00000 0.00000 -0.00001 -0.00001 -2.97604 D33 -2.97807 -0.00000 0.00000 -0.00001 -0.00001 -2.97807 D34 -0.81214 -0.00000 0.00000 -0.00001 -0.00001 -0.81215 D35 1.23691 -0.00000 0.00000 -0.00001 -0.00001 1.23691 D36 1.18838 -0.00000 0.00000 -0.00001 -0.00001 1.18837 D37 -2.92888 -0.00000 0.00000 -0.00001 -0.00001 -2.92889 D38 -0.87983 -0.00000 0.00000 -0.00001 -0.00001 -0.87984 D39 1.16345 0.00000 0.00000 0.00001 0.00001 1.16345 D40 -0.92103 -0.00000 0.00000 0.00000 0.00000 -0.92102 D41 -3.02089 -0.00000 0.00000 0.00000 0.00000 -3.02089 D42 -3.06913 0.00000 0.00000 0.00000 0.00000 -3.06912 D43 1.12959 -0.00000 0.00000 0.00000 0.00000 1.12959 D44 -0.97028 0.00000 0.00000 0.00000 0.00000 -0.97027 D45 -0.96422 0.00000 0.00000 0.00001 0.00001 -0.96422 D46 -3.04869 0.00000 0.00000 0.00001 0.00001 -3.04869 D47 1.13463 0.00000 0.00000 0.00001 0.00001 1.13463 D48 -3.08908 0.00000 0.00000 0.00000 0.00000 -3.08908 D49 0.05976 -0.00000 0.00000 0.00000 0.00000 0.05976 D50 1.13461 -0.00000 0.00000 0.00000 0.00000 1.13461 D51 -1.99974 -0.00000 0.00000 0.00000 0.00000 -1.99974 D52 -0.97765 0.00000 0.00000 0.00000 0.00000 -0.97765 D53 2.17119 -0.00000 0.00000 -0.00000 -0.00000 2.17119 D54 1.12554 -0.00000 0.00000 -0.00000 -0.00000 1.12554 D55 -0.97632 -0.00000 0.00000 -0.00000 -0.00000 -0.97632 D56 -3.06660 -0.00000 0.00000 -0.00000 -0.00000 -3.06660 D57 -1.06945 0.00000 0.00000 -0.00000 -0.00000 -1.06945 D58 3.11187 0.00000 0.00000 -0.00000 -0.00000 3.11187 D59 1.02160 0.00000 0.00000 -0.00000 -0.00000 1.02159 D60 -3.11831 -0.00000 0.00000 -0.00000 -0.00000 -3.11832 D61 1.06301 -0.00000 0.00000 -0.00000 -0.00000 1.06301 D62 -1.02727 -0.00000 0.00000 -0.00000 -0.00000 -1.02727 D63 1.93802 -0.00000 0.00000 -0.00002 -0.00002 1.93800 D64 -1.23220 -0.00000 0.00000 -0.00002 -0.00002 -1.23223 D65 -2.16751 -0.00000 0.00000 -0.00002 -0.00002 -2.16753 D66 0.94545 -0.00000 0.00000 -0.00002 -0.00002 0.94543 D67 -0.10037 -0.00000 0.00000 -0.00002 -0.00002 -0.10039 D68 3.01259 -0.00000 0.00000 -0.00002 -0.00002 3.01257 D69 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D70 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 D71 3.13582 0.00000 0.00000 0.00000 0.00000 3.13582 D72 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D73 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D74 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D75 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00422 D76 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D77 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D78 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00220 -0.00000 0.00000 -0.00000 -0.00000 0.00220 D80 -3.13924 -0.00000 0.00000 -0.00000 -0.00000 -3.13924 D81 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00059 D82 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D83 3.13200 -0.00000 0.00000 -0.00000 -0.00000 3.13200 D84 -0.00872 0.00000 0.00000 -0.00000 -0.00000 -0.00872 D85 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D86 -3.13464 -0.00000 0.00000 -0.00001 -0.00001 -3.13464 D87 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D88 0.00177 0.00000 0.00000 -0.00000 -0.00000 0.00177 D89 -3.04037 -0.00000 0.00000 -0.00004 -0.00004 -3.04040 D90 0.10197 -0.00000 0.00000 -0.00004 -0.00004 0.10193 D91 0.10662 -0.00000 0.00000 -0.00004 -0.00004 0.10658 D92 -3.03423 -0.00000 0.00000 -0.00004 -0.00004 -3.03428 D93 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D94 0.00181 -0.00000 0.00000 -0.00000 -0.00000 0.00181 D95 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D98 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D99 -0.00156 0.00000 0.00000 0.00000 0.00000 -0.00156 D100 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D101 -3.13602 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D102 0.01370 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D103 0.00483 -0.00000 0.00000 -0.00000 -0.00000 0.00483 D104 -3.12863 0.00000 0.00000 -0.00000 -0.00000 -3.12863 D105 3.13689 0.00000 0.00000 0.00000 0.00000 3.13690 D106 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D107 -0.00398 0.00000 0.00000 0.00000 0.00000 -0.00398 D108 3.13961 -0.00000 0.00000 0.00000 0.00000 3.13961 D109 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D110 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D111 3.13119 -0.00000 0.00000 0.00000 0.00000 3.13120 D112 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00659 D113 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D114 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D115 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 D116 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D120 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D121 0.00181 0.00000 0.00000 -0.00000 -0.00000 0.00180 D122 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D123 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D124 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.791019D-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) 1.7517 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7135 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3536 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3395 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4041 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9771 -DE/DX = 0.0 ! ! R7 R(5,7) 1.351 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3432 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3769 -DE/DX = 0.0 ! ! R12 R(7,25) 1.324 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3228 -DE/DX = 0.0 ! ! R14 R(8,25) 1.353 -DE/DX = 0.0 ! ! R15 R(9,31) 1.163 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5624 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5471 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5311 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5054 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0946 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.09 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3955 -DE/DX = 0.0 ! ! R25 R(13,17) 1.397 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0908 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3915 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3736 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3873 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3864 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.403 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4027 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3851 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0852 -DE/DX = 0.0 ! ! R45 R(27,29) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0843 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4028 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4017 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4293 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4756 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.2734 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1457 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4039 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.4191 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.2158 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6958 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5966 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3325 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.151 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7194 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9563 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2508 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3791 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1685 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9038 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2887 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9396 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0146 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.324 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5783 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4744 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5795 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4713 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4017 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2751 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1775 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.5798 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2415 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1241 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6476 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0512 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8848 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.693 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3902 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5334 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8676 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5812 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3453 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9659 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6888 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2845 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.6545 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.0591 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5726 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9018 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5249 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.4126 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9609 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6266 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4697 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5811 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9492 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4946 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8505 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6536 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2011 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7287 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0695 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5762 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.5214 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9023 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8647 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3945 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7408 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8069 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.615 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5774 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8853 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3445 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7687 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8536 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7057 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4407 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8675 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3414 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7908 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8885 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3354 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7761 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7638 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0368 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1993 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9451 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.975 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.372 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.9167 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2556 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.482 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.8876 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.7528 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.9478 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.1903 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0208 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.7744 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.6552 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.2494 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 120.9576 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.6128 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.5174 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3155 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.9318 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.2362 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.1474 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3765 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.8406 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1757 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5516 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2824 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.9889 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4522 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9495 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4649 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8352 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.0149 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.0834 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.5143 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.6311 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.5327 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.8695 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 68.0885 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.8131 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.4109 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.6608 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.7706 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.084 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.8477 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.7209 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.5926 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.2455 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.6769 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.0096 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -176.991 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.4242 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.0084 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.5764 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.0151 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.4001 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.4886 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9391 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7032 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2752 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2972 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5331 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6663 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.906 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8581 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 111.039 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.6015 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.1905 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.169 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.752 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.6074 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.068 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.8935 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6694 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2921 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8543 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3584 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2418 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2541 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8362 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1725 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1262 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8651 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0337 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9838 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4504 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4997 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1077 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6018 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8106 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.1012 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.2023 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.8403 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 6.1063 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -173.8512 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9973 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1039 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0115 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9049 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9597 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.148 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0894 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.803 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.6813 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.7847 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2765 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.2575 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.731 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1547 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.2278 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8865 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1369 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9186 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.4043 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3774 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0403 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8927 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9241 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.009 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0555 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9664 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7275 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1835 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1034 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9858 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9632 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743401 -1.730768 2.573134 2 9 0 -3.567913 -1.090223 1.752937 3 9 0 -7.014355 -1.105420 -1.411739 4 8 0 -0.869918 0.259097 -1.274037 5 7 0 -2.106290 2.040716 0.703463 6 7 0 1.543497 -1.027878 0.242235 7 7 0 -1.797441 2.734062 -0.414112 8 7 0 -3.462397 3.760870 0.708573 9 7 0 8.630840 0.988251 -1.660680 10 6 0 -1.555182 -0.221026 -0.146510 11 6 0 -0.890263 -1.574989 0.260692 12 6 0 -1.417041 0.802579 1.005364 13 6 0 -3.035685 -0.462147 -0.472675 14 6 0 -0.804286 -2.529822 -0.933109 15 6 0 0.472512 -1.397070 0.874958 16 6 0 -3.968321 -0.881650 0.476797 17 6 0 -3.517379 -0.273643 -1.770355 18 6 0 2.644707 -0.978648 1.067318 19 6 0 -5.305814 -1.104425 0.193790 20 6 0 -4.851182 -0.484639 -2.105990 21 6 0 -3.101061 2.664957 1.355250 22 6 0 2.396619 -1.327572 2.372468 23 6 0 -5.725540 -0.896826 -1.112133 24 6 0 3.938120 -0.566814 0.502327 25 6 0 -2.640812 3.753587 -0.366414 26 6 0 5.121913 -0.609028 1.254142 27 6 0 3.997736 -0.117045 -0.824949 28 6 0 6.328516 -0.209966 0.703444 29 6 0 5.199899 0.283703 -1.386327 30 6 0 6.375422 0.240866 -0.624059 31 6 0 7.618750 0.652869 -1.196224 32 1 0 -1.537157 -2.017067 1.025093 33 1 0 -0.355828 1.022700 1.147659 34 1 0 -1.831610 0.413291 1.935258 35 1 0 -0.144046 -2.117039 -1.697060 36 1 0 -1.793268 -2.690985 -1.369755 37 1 0 -0.407334 -3.496470 -0.612074 38 1 0 -1.048419 1.217772 -1.335588 39 1 0 -2.809552 0.040298 -2.529205 40 1 0 -5.992641 -1.428022 0.966614 41 1 0 -5.212727 -0.335089 -3.117045 42 1 0 -3.517915 2.295181 2.281799 43 1 0 3.079458 -1.364577 3.209118 44 1 0 -2.653825 4.514875 -1.134238 45 1 0 5.107767 -0.963893 2.279541 46 1 0 3.082816 -0.086418 -1.406049 47 1 0 7.238776 -0.247489 1.292392 48 1 0 5.236050 0.631787 -2.413259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435138 0.000000 3 F 8.743743 4.679035 0.000000 4 O 4.622022 4.273455 6.295631 0.000000 5 N 5.083356 3.611166 6.201721 2.934840 0.000000 6 N 2.562673 5.330349 8.716563 3.127292 4.790609 7 N 5.942578 4.738759 6.553859 2.779428 1.350959 8 N 7.164036 4.963359 6.386932 4.786867 2.190430 9 N 9.355743 12.836760 15.786625 9.536538 11.044583 10 C 3.867721 2.900774 5.673229 1.404074 2.478236 11 C 2.835580 3.103482 6.365691 2.391585 3.840324 12 C 3.680117 2.961051 6.388487 2.406321 1.448858 13 C 5.016756 2.372994 4.138292 2.419280 2.917430 14 C 3.915042 4.113991 6.389285 2.810447 5.026271 15 C 1.751724 4.146087 7.833723 3.027076 4.300931 16 C 5.226467 1.353649 3.590956 3.737221 3.472572 17 C 6.256465 3.617036 3.612382 2.745759 3.669769 18 C 2.539317 6.251334 9.972927 4.400744 5.641004 19 C 6.530435 2.334832 2.344533 4.867328 4.515377 20 C 7.399081 4.111548 2.355137 4.134701 4.669569 21 C 5.965362 3.804929 6.098019 4.204677 1.343158 22 C 1.713465 6.001316 10.145738 5.146337 5.865760 23 C 7.491586 3.591850 1.339521 4.993941 5.002451 24 C 3.981113 7.627485 11.131507 5.191804 6.585937 25 C 7.083219 5.367836 6.620463 4.021355 2.089085 26 C 4.708440 8.717421 12.435527 6.561049 7.718245 27 C 4.974109 8.051808 11.071917 4.902776 6.652150 28 C 6.082935 9.990776 13.539130 7.479833 8.729921 29 C 6.292519 9.413670 12.293018 6.070905 7.799661 30 C 6.769715 10.309792 13.480321 7.274459 8.771614 31 C 8.195133 11.699460 14.739938 8.498152 10.005565 32 H 2.771163 2.347929 6.063740 3.303351 4.110105 33 H 3.289661 3.892081 7.444152 2.590750 2.073110 34 H 3.410947 2.304028 6.353717 3.353833 2.059437 35 H 4.378507 4.967866 6.950246 2.520290 5.186505 36 H 4.785716 3.932303 5.456695 3.092689 5.175443 37 H 3.819351 4.623047 7.071726 3.841414 5.939488 38 H 5.213695 4.605831 6.402766 0.977092 2.440093 39 H 6.464829 4.493321 4.499085 2.320668 3.866056 40 H 6.931582 2.571326 2.608550 5.840306 5.215852 41 H 8.354730 5.195418 2.597564 4.754969 5.467237 42 H 5.869579 3.426830 6.118121 4.878678 2.132741 43 H 2.448619 6.810527 11.104258 6.191330 6.690763 44 H 8.018342 6.370908 7.118914 4.616656 3.130240 45 H 4.440945 8.692566 12.672467 7.060902 7.972096 46 H 4.900065 7.430949 10.148460 3.970001 5.991791 47 H 6.784565 10.849278 14.532726 8.520218 9.639138 48 H 7.115453 9.891020 12.413434 6.222505 8.099938 6 7 8 9 10 6 N 0.000000 7 N 5.073938 0.000000 8 N 6.943238 2.255401 0.000000 9 N 7.610275 10.646635 12.631198 0.000000 10 C 3.225514 2.977054 4.497125 10.368708 0.000000 11 C 2.494566 4.454914 5.940359 10.045560 1.562417 12 C 3.563386 2.426982 3.608746 10.397219 1.547147 13 C 4.669052 3.428181 4.405826 11.816209 1.535060 14 C 3.024790 5.381839 7.023779 10.095929 2.552081 15 C 1.297555 4.886783 6.489649 8.870035 2.556955 16 C 5.518743 4.310430 4.675753 12.915269 2.578405 17 C 5.498350 3.720735 4.735546 12.214074 2.547520 18 C 1.376899 5.975913 7.738763 6.866181 4.436940 19 C 6.849909 5.235667 5.228220 14.214382 3.868260 20 C 6.833827 4.748454 5.279662 13.569547 3.843523 21 C 6.037197 2.198828 1.322792 12.228846 3.601934 22 C 2.314201 6.469316 7.936552 7.777843 4.815228 23 C 7.395295 5.394493 5.489164 14.489999 4.333708 24 C 2.452437 6.680742 8.575491 5.396151 5.542286 25 C 6.382891 1.324001 1.353016 11.677857 4.126076 26 C 3.742253 7.863637 9.648007 4.833223 6.833445 27 C 2.826975 6.471605 8.546549 4.835884 5.595175 28 C 4.876280 8.714781 10.565489 3.510769 7.929391 29 C 4.212094 7.477448 9.566330 3.513262 6.886437 30 C 5.070274 8.547268 10.533234 2.592311 7.958384 31 C 6.465507 9.675108 11.665322 1.162981 9.275054 32 H 3.328932 4.971146 6.098467 10.937709 2.144467 33 H 2.938043 2.728762 4.164270 9.415315 2.158745 34 H 4.041613 3.302527 3.920524 11.078095 2.193748 35 H 2.791942 5.283262 7.165775 9.308210 2.826725 36 H 4.061827 5.508576 6.980821 11.058184 2.766534 37 H 3.260297 6.386792 7.984141 10.144007 3.501833 38 H 3.774983 1.925951 4.058723 9.687436 1.934130 39 H 5.269811 3.571323 4.975145 11.512407 2.705359 40 H 7.581439 6.068694 5.778695 15.052815 4.731482 41 H 7.577023 5.328200 5.871617 13.982724 4.713250 42 H 6.389087 3.228093 2.150899 12.839138 4.010026 43 H 3.357817 7.328764 8.678641 7.750392 5.835052 44 H 7.087615 2.103157 2.149015 11.834605 4.960986 45 H 4.105939 8.283269 9.911561 5.634558 7.129689 46 H 2.443909 5.723282 7.881184 5.656883 4.807866 47 H 5.843633 9.667214 11.442155 3.490778 8.910939 48 H 4.841600 7.608294 9.757048 3.495431 7.210151 11 12 13 14 15 11 C 0.000000 12 C 2.546539 0.000000 13 C 2.525684 2.530640 0.000000 14 C 1.531097 3.903593 3.076755 0.000000 15 C 1.505368 2.902736 3.872679 2.486452 0.000000 16 C 3.162571 3.102425 1.395453 3.836068 4.488339 17 C 3.566566 3.643390 1.396974 3.626596 4.917215 18 C 3.674545 4.435584 5.908063 4.278247 2.220476 19 C 4.441058 4.406572 2.451568 4.854422 5.825691 20 C 4.741195 4.809446 2.442182 4.683567 6.169303 21 C 4.905388 2.535113 3.622757 6.123520 5.431498 22 C 3.914640 4.577174 6.193038 4.755842 2.439171 23 C 5.071929 5.092636 2.798781 5.188205 6.527988 24 C 4.938430 5.550319 7.042410 5.329567 3.583102 25 C 5.643705 3.476756 4.235519 6.570784 6.145165 26 C 6.169788 6.694210 8.339657 6.602526 4.730933 27 C 5.215050 5.789262 7.050687 5.375184 4.117688 28 C 7.360034 7.817292 9.441139 7.677037 5.977577 29 C 6.577042 7.055020 8.319608 6.646169 5.503326 30 C 7.541240 7.980790 9.438542 7.701975 6.306682 31 C 8.915675 9.301340 10.737027 9.008123 7.717562 32 H 1.094629 2.822273 2.628055 2.152805 2.108484 33 H 2.796484 1.093103 3.465817 4.141391 2.572120 34 H 2.764700 1.090007 2.830959 4.236135 3.116187 35 H 2.164129 4.177054 3.549557 1.090838 2.741127 36 H 2.172377 4.241194 2.704823 1.093033 3.441905 37 H 2.164955 4.702918 4.016811 1.093180 2.718984 38 H 3.220659 2.405893 2.741527 3.777043 3.746618 39 H 3.751846 3.874704 2.129061 3.629619 4.942296 40 H 5.153075 5.090501 3.427544 5.633998 6.465877 41 H 5.624070 5.718022 3.427586 5.387095 7.027506 42 H 5.095846 2.875904 3.927154 6.401568 5.615642 43 H 4.949361 5.456336 7.194787 5.796491 3.499361 44 H 6.491720 4.459671 5.035298 7.286220 6.982975 45 H 6.358110 6.878741 8.610590 6.908373 4.862724 46 H 4.558423 5.182078 6.200677 4.615566 3.706007 47 H 8.301081 8.724001 10.427180 8.651748 6.875909 48 H 7.039289 7.481963 8.566455 6.976552 6.133509 16 17 18 19 20 16 C 0.000000 17 C 2.371226 0.000000 18 C 6.640050 6.820610 0.000000 19 C 1.385139 2.783265 7.999354 0.000000 20 C 2.758233 1.391474 8.154893 2.424832 0.000000 21 C 3.755295 4.310232 6.809745 4.518647 4.996304 22 C 6.656191 7.297200 1.373577 8.007740 8.561410 23 C 2.369124 2.386963 8.649725 1.387336 1.386417 24 C 7.912748 7.799711 1.470285 9.264693 9.168528 25 C 4.894762 4.354078 7.237841 5.569232 5.086690 26 C 9.127483 9.159554 2.511587 10.493200 10.524666 27 C 8.107849 7.575966 2.480669 9.411099 8.948717 28 C 10.321210 10.152113 3.780704 11.679788 11.530569 29 C 9.427912 8.743514 3.760706 10.714181 10.106062 30 C 10.462549 9.972272 4.273898 11.786855 11.347207 31 C 11.807368 11.189344 5.703207 13.117339 12.554712 32 H 2.738678 3.843870 4.309070 3.965697 4.809863 33 H 4.138443 4.493408 3.607639 5.471461 5.750349 34 H 2.893011 4.128591 4.767414 4.172082 5.124039 35 H 4.569126 3.844848 4.088382 5.589682 4.998908 36 H 3.378505 2.996094 5.344815 4.159305 3.841984 37 H 4.550115 4.626079 4.298226 5.510571 5.572315 38 H 4.027175 2.917037 4.923150 5.084978 4.237066 39 H 3.350937 1.084173 6.612274 3.867352 2.150099 40 H 2.153211 3.866589 8.649617 1.083376 3.410835 41 H 3.842262 2.166000 8.925376 3.400319 1.084118 42 H 3.681461 4.797793 7.083138 4.371921 5.362620 43 H 7.574298 8.336879 2.219292 8.914745 9.587477 44 H 5.783235 4.907165 7.943556 6.353994 5.546874 45 H 9.253757 9.553599 2.745244 10.621336 10.892348 46 H 7.341391 6.612892 2.665625 8.600286 7.974761 47 H 11.254616 11.183737 4.657330 12.621728 12.560746 48 H 9.765416 8.823585 4.628496 10.997365 10.153476 21 22 23 24 25 21 C 0.000000 22 C 6.870190 0.000000 23 C 5.065785 8.848585 0.000000 24 C 7.792426 2.540159 9.803149 0.000000 25 C 2.088318 7.661290 5.630097 7.918518 0.000000 26 C 8.851357 3.032192 11.106275 1.402987 9.050884 27 C 7.930052 3.775239 9.758721 1.402679 7.698205 28 C 9.879624 4.415258 12.209356 2.425239 9.864238 29 C 9.060494 4.958138 10.992454 2.425382 8.634643 30 C 9.979861 5.222073 12.164121 2.803842 9.679776 31 C 11.201468 6.627848 13.434237 4.233171 10.749960 32 H 4.947338 4.214904 4.833759 5.688161 6.037781 33 H 3.205684 3.820982 6.133927 4.623959 3.869278 34 H 2.649135 4.593439 5.115242 6.025254 4.136433 35 H 6.397502 4.862026 5.743181 4.889232 6.516802 36 H 6.149967 5.780855 4.329912 6.392621 6.577045 37 H 7.006405 4.633979 5.940667 5.357961 7.590263 38 H 3.680801 5.665399 5.137794 5.606091 3.147279 39 H 4.697106 7.280225 3.374801 7.422253 4.300541 40 H 5.026405 8.506833 2.162106 9.978841 6.313540 41 H 5.784534 9.435143 2.144341 9.843351 5.558596 42 H 1.081201 6.936446 5.155706 8.182298 3.147903 43 H 7.607417 1.080565 9.819369 2.949652 8.467675 44 H 3.133651 8.481637 6.222735 8.482668 1.081334 45 H 9.022624 2.737010 11.352027 2.164310 9.449665 46 H 7.309937 4.035904 8.850440 2.145746 6.970394 47 H 10.742371 5.077365 13.201397 3.408886 10.787331 48 H 9.372453 5.899546 11.143880 3.409092 8.716660 26 27 28 29 30 26 C 0.000000 27 C 2.414216 0.000000 28 C 1.385066 2.788756 0.000000 29 C 2.788391 1.385980 2.425826 0.000000 30 C 2.412725 2.412851 1.402753 1.401692 0.000000 31 C 3.718988 3.720532 2.453146 2.454234 1.429330 32 H 6.810158 6.137408 8.076998 7.516409 8.392072 33 H 5.716600 4.913625 6.811553 6.150878 7.004282 34 H 7.061200 6.471574 8.276078 7.777650 8.598558 35 H 6.222059 4.681337 7.161942 5.866675 7.015306 36 H 7.683692 6.360637 8.741682 7.599568 8.710873 37 H 6.510965 5.556120 7.609427 6.806632 7.744263 38 H 6.936635 5.244632 7.785581 6.317954 7.521571 39 H 8.811553 7.019146 9.696233 8.094240 9.382619 40 H 11.148396 10.234060 12.384016 11.564570 12.581113 41 H 11.224398 9.493886 12.157800 10.573603 11.867262 42 H 9.172630 8.482672 10.281983 9.669616 10.513912 43 H 2.926501 4.321257 4.262383 5.322707 5.304156 44 H 9.613576 8.111325 10.314245 8.924536 10.002736 45 H 1.085160 3.403994 2.131364 3.873444 3.389585 46 H 3.392293 1.084294 3.872957 2.149284 3.399982 47 H 2.147855 3.873563 1.084823 3.408038 2.157929 48 H 3.873303 2.148698 3.408206 1.084923 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.792520 0.000000 33 H 8.320124 3.263548 0.000000 34 H 9.958558 2.611848 1.780343 0.000000 35 H 8.257375 3.059554 4.242080 4.737529 0.000000 36 H 9.989873 2.501010 4.711164 4.534436 1.776647 37 H 9.054075 2.479001 4.849970 4.878903 1.774639 38 H 8.686677 4.034336 2.585392 3.458180 3.474122 39 H 10.530981 4.299392 4.528267 4.585512 3.528666 40 H 13.938362 4.494634 6.149185 4.652192 6.463433 41 H 13.012011 5.787588 6.604602 6.125177 5.557268 42 H 11.782154 4.908992 3.592253 2.550534 6.832423 43 H 6.639450 5.148674 4.663678 5.376070 5.918426 44 H 10.974731 6.969643 4.762681 5.188529 7.113230 45 H 4.582564 6.843817 5.922717 7.083087 6.687649 46 H 4.600573 5.566148 4.424459 5.963692 3.823709 47 H 2.673619 8.956554 7.701451 9.117116 8.181572 48 H 2.675608 8.044565 6.640937 8.301154 6.083948 36 37 38 39 40 36 H 0.000000 37 H 1.773048 0.000000 38 H 3.979240 4.812332 0.000000 39 H 3.136409 4.685591 2.431616 0.000000 40 H 4.968745 6.161687 6.061822 4.950633 0.000000 41 H 4.505105 6.273835 4.788155 2.502344 4.298725 42 H 6.416394 7.182858 4.510511 5.360228 4.660067 43 H 6.816810 5.595016 6.660499 8.341610 9.345364 44 H 7.260884 8.336727 3.672704 4.689565 7.132972 45 H 7.995280 6.722480 7.465082 9.317531 11.187415 46 H 5.528226 4.943682 4.332779 5.999794 9.475935 47 H 9.728079 8.523255 8.816512 10.754363 13.287972 48 H 7.844809 7.220427 6.403070 8.068148 11.905875 41 42 43 44 45 41 H 0.000000 42 H 6.240050 0.000000 43 H 10.480483 7.601255 0.000000 44 H 5.831094 4.164493 9.289953 0.000000 45 H 11.663239 9.220844 2.266870 10.095202 0.000000 46 H 8.473805 7.927287 4.788890 7.358996 4.295808 47 H 13.209495 11.097320 4.713985 11.244208 2.455381 48 H 10.516992 10.071860 6.344090 8.886191 4.958329 46 47 48 46 H 0.000000 47 H 4.957775 0.000000 48 H 2.483286 4.303009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740820 0.0626768 0.0596326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01442 -24.77947 -24.76720 -19.19517 -14.47807 Alpha occ. eigenvalues -- -14.41336 -14.38311 -14.37431 -14.37308 -10.31826 Alpha occ. eigenvalues -- -10.31394 -10.30344 -10.29399 -10.29030 -10.27285 Alpha occ. eigenvalues -- -10.27160 -10.26734 -10.26364 -10.25905 -10.25750 Alpha occ. eigenvalues -- -10.25045 -10.24693 -10.24289 -10.24118 -10.24012 Alpha occ. eigenvalues -- -10.23659 -10.23628 -10.23556 -10.23062 -10.22971 Alpha occ. eigenvalues -- -10.20519 -8.03092 -5.97734 -5.97372 -5.97104 Alpha occ. eigenvalues -- -1.26435 -1.25622 -1.12249 -1.06033 -1.00236 Alpha occ. eigenvalues -- -0.94015 -0.92837 -0.90143 -0.89852 -0.87772 Alpha occ. eigenvalues -- -0.84748 -0.83131 -0.81865 -0.79263 -0.78545 Alpha occ. eigenvalues -- -0.78454 -0.76632 -0.74834 -0.69204 -0.67521 Alpha occ. eigenvalues -- -0.65826 -0.65732 -0.65588 -0.64334 -0.62503 Alpha occ. eigenvalues -- -0.61826 -0.60628 -0.58406 -0.57488 -0.56441 Alpha occ. eigenvalues -- -0.55877 -0.55376 -0.53679 -0.53321 -0.51486 Alpha occ. eigenvalues -- -0.51126 -0.50174 -0.49384 -0.48963 -0.48278 Alpha occ. eigenvalues -- -0.47990 -0.47258 -0.46532 -0.46154 -0.45639 Alpha occ. eigenvalues -- -0.45243 -0.44892 -0.44655 -0.44355 -0.43872 Alpha occ. eigenvalues -- -0.42808 -0.41695 -0.41392 -0.40522 -0.40180 Alpha occ. eigenvalues -- -0.38998 -0.38641 -0.38316 -0.37688 -0.37553 Alpha occ. eigenvalues -- -0.37340 -0.37249 -0.36917 -0.36259 -0.35901 Alpha occ. eigenvalues -- -0.34214 -0.33746 -0.31621 -0.31123 -0.30422 Alpha occ. eigenvalues -- -0.30152 -0.29494 -0.28814 -0.28405 -0.28188 Alpha occ. eigenvalues -- -0.27621 -0.26141 -0.24027 Alpha virt. eigenvalues -- -0.06640 -0.03357 -0.01937 -0.01630 -0.00898 Alpha virt. eigenvalues -- -0.00433 0.00891 0.03613 0.03681 0.04263 Alpha virt. eigenvalues -- 0.07845 0.08413 0.09789 0.10614 0.10867 Alpha virt. eigenvalues -- 0.12095 0.12565 0.12692 0.13545 0.14324 Alpha virt. eigenvalues -- 0.14530 0.14943 0.15316 0.15475 0.16640 Alpha virt. eigenvalues -- 0.17005 0.17304 0.17532 0.18224 0.18269 Alpha virt. eigenvalues -- 0.18803 0.19702 0.19887 0.20793 0.21166 Alpha virt. eigenvalues -- 0.21591 0.21914 0.22518 0.23471 0.24125 Alpha virt. eigenvalues -- 0.24799 0.25164 0.25813 0.26664 0.27433 Alpha virt. eigenvalues -- 0.28853 0.29843 0.30049 0.30837 0.31995 Alpha virt. eigenvalues -- 0.33013 0.33387 0.34241 0.35213 0.36483 Alpha virt. eigenvalues -- 0.37332 0.38035 0.38617 0.39906 0.40833 Alpha virt. eigenvalues -- 0.43223 0.43616 0.44716 0.44956 0.48047 Alpha virt. eigenvalues -- 0.48644 0.49860 0.50430 0.50838 0.51622 Alpha virt. eigenvalues -- 0.51945 0.52502 0.52670 0.53414 0.54094 Alpha virt. eigenvalues -- 0.54167 0.54490 0.54728 0.54936 0.56300 Alpha virt. eigenvalues -- 0.57006 0.57297 0.57526 0.58170 0.58382 Alpha virt. eigenvalues -- 0.58703 0.59138 0.59315 0.59813 0.60533 Alpha virt. eigenvalues -- 0.60693 0.61008 0.61780 0.62172 0.62713 Alpha virt. eigenvalues -- 0.63785 0.64564 0.64979 0.65529 0.65734 Alpha virt. eigenvalues -- 0.65973 0.66432 0.66478 0.66812 0.67636 Alpha virt. eigenvalues -- 0.68497 0.69847 0.71141 0.71401 0.72460 Alpha virt. eigenvalues -- 0.73186 0.73607 0.74466 0.74716 0.75634 Alpha virt. eigenvalues -- 0.76798 0.77294 0.78208 0.78391 0.78902 Alpha virt. eigenvalues -- 0.79154 0.79717 0.79939 0.80575 0.80981 Alpha virt. eigenvalues -- 0.81829 0.82212 0.82581 0.82869 0.83518 Alpha virt. eigenvalues -- 0.83887 0.84406 0.85060 0.85706 0.86144 Alpha virt. eigenvalues -- 0.87012 0.87480 0.87812 0.88231 0.88577 Alpha virt. eigenvalues -- 0.88893 0.89590 0.90113 0.90578 0.91369 Alpha virt. eigenvalues -- 0.92468 0.93497 0.94003 0.94868 0.95288 Alpha virt. eigenvalues -- 0.95479 0.95962 0.97433 0.98044 0.98753 Alpha virt. eigenvalues -- 0.99285 0.99724 1.00322 1.01720 1.02431 Alpha virt. eigenvalues -- 1.03710 1.04910 1.05300 1.07201 1.09070 Alpha virt. eigenvalues -- 1.10552 1.11868 1.12741 1.13415 1.14009 Alpha virt. eigenvalues -- 1.15050 1.15589 1.16583 1.17035 1.17795 Alpha virt. eigenvalues -- 1.18514 1.19106 1.20956 1.21856 1.22013 Alpha virt. eigenvalues -- 1.22672 1.23090 1.25161 1.25656 1.27571 Alpha virt. eigenvalues -- 1.28003 1.28423 1.29876 1.30653 1.31472 Alpha virt. eigenvalues -- 1.32650 1.33039 1.34035 1.34871 1.35724 Alpha virt. eigenvalues -- 1.36405 1.36905 1.37166 1.37478 1.37826 Alpha virt. eigenvalues -- 1.38031 1.38772 1.39308 1.39968 1.41259 Alpha virt. eigenvalues -- 1.42633 1.42985 1.43436 1.44349 1.45194 Alpha virt. eigenvalues -- 1.46514 1.47286 1.48353 1.49203 1.49824 Alpha virt. eigenvalues -- 1.51349 1.51595 1.52612 1.53313 1.54791 Alpha virt. eigenvalues -- 1.56723 1.58166 1.59604 1.62460 1.63062 Alpha virt. eigenvalues -- 1.64524 1.65466 1.67730 1.68697 1.70362 Alpha virt. eigenvalues -- 1.71679 1.73173 1.74612 1.75158 1.75369 Alpha virt. eigenvalues -- 1.76172 1.76682 1.77392 1.77925 1.79534 Alpha virt. eigenvalues -- 1.80077 1.80255 1.80778 1.81357 1.81629 Alpha virt. eigenvalues -- 1.81758 1.82834 1.84568 1.85304 1.85875 Alpha virt. eigenvalues -- 1.86835 1.88173 1.89177 1.89668 1.90755 Alpha virt. eigenvalues -- 1.91252 1.91826 1.92275 1.93121 1.93221 Alpha virt. eigenvalues -- 1.93747 1.93880 1.94826 1.95551 1.96349 Alpha virt. eigenvalues -- 1.96745 1.97545 1.97806 1.98079 1.99850 Alpha virt. eigenvalues -- 2.00344 2.00717 2.02825 2.03523 2.04984 Alpha virt. eigenvalues -- 2.05098 2.06016 2.06045 2.06685 2.08126 Alpha virt. eigenvalues -- 2.08290 2.09604 2.10449 2.11115 2.12049 Alpha virt. eigenvalues -- 2.12274 2.12717 2.14222 2.15057 2.16107 Alpha virt. eigenvalues -- 2.17355 2.18144 2.19832 2.21132 2.22038 Alpha virt. eigenvalues -- 2.22638 2.23802 2.24424 2.25572 2.25792 Alpha virt. eigenvalues -- 2.26735 2.27192 2.27723 2.28285 2.29522 Alpha virt. eigenvalues -- 2.29728 2.30743 2.30850 2.31836 2.32945 Alpha virt. eigenvalues -- 2.34499 2.34980 2.35722 2.36840 2.37836 Alpha virt. eigenvalues -- 2.38565 2.39757 2.39838 2.40785 2.41180 Alpha virt. eigenvalues -- 2.42022 2.43750 2.45185 2.45639 2.46715 Alpha virt. eigenvalues -- 2.47686 2.48871 2.48994 2.49894 2.50229 Alpha virt. eigenvalues -- 2.50866 2.52459 2.53682 2.54237 2.55498 Alpha virt. eigenvalues -- 2.56861 2.57056 2.57709 2.58350 2.58568 Alpha virt. eigenvalues -- 2.58858 2.59312 2.60168 2.61041 2.61281 Alpha virt. eigenvalues -- 2.61545 2.63921 2.64729 2.65620 2.66170 Alpha virt. eigenvalues -- 2.67412 2.68409 2.68907 2.69050 2.69981 Alpha virt. eigenvalues -- 2.71761 2.72959 2.75215 2.75805 2.76085 Alpha virt. eigenvalues -- 2.77205 2.78518 2.79425 2.80373 2.82758 Alpha virt. eigenvalues -- 2.83262 2.84021 2.84492 2.86956 2.88834 Alpha virt. eigenvalues -- 2.89760 2.91362 2.91556 2.93998 2.94462 Alpha virt. eigenvalues -- 2.96513 2.98251 3.01506 3.04385 3.05267 Alpha virt. eigenvalues -- 3.05900 3.07091 3.08892 3.10635 3.12995 Alpha virt. eigenvalues -- 3.14085 3.18419 3.19062 3.19917 3.20148 Alpha virt. eigenvalues -- 3.24321 3.26019 3.27306 3.30925 3.32068 Alpha virt. eigenvalues -- 3.35963 3.36789 3.39345 3.40767 3.45937 Alpha virt. eigenvalues -- 3.47089 3.47949 3.48395 3.50297 3.52524 Alpha virt. eigenvalues -- 3.54723 3.56702 3.57441 3.78552 3.79934 Alpha virt. eigenvalues -- 3.84404 3.97077 4.03328 4.06950 4.07912 Alpha virt. eigenvalues -- 4.09203 4.10715 4.14795 4.15307 4.16371 Alpha virt. eigenvalues -- 4.18086 4.19920 4.23087 4.29335 4.32734 Alpha virt. eigenvalues -- 4.36606 4.37804 4.42015 4.43454 4.43753 Alpha virt. eigenvalues -- 4.44787 4.48924 4.53525 4.59834 4.64702 Alpha virt. eigenvalues -- 4.64873 4.76547 4.87164 4.91862 5.32226 Alpha virt. eigenvalues -- 5.70433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.358732 -0.000064 -0.000000 0.000000 0.000015 -0.081868 2 F -0.000064 9.103861 -0.000001 0.000014 -0.000444 -0.000000 3 F -0.000000 -0.000001 9.079366 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000014 0.000000 8.222668 -0.005586 0.003604 5 N 0.000015 -0.000444 -0.000000 -0.005586 6.769118 0.000007 6 N -0.081868 -0.000000 -0.000000 0.003604 0.000007 6.891603 7 N -0.000001 -0.000003 -0.000000 -0.018832 0.258013 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074519 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001858 0.000963 0.000000 0.226331 -0.036644 -0.003265 11 C -0.066055 -0.006438 -0.000000 -0.064783 0.003788 -0.064042 12 C 0.002433 -0.003810 -0.000000 -0.043743 0.228608 -0.003626 13 C -0.000199 -0.058930 0.000024 -0.055387 -0.009017 0.000039 14 C 0.003280 0.000094 -0.000000 -0.003345 -0.000080 -0.006314 15 C 0.289136 -0.000018 0.000000 -0.003528 0.000315 0.437631 16 C -0.000067 0.271379 0.003362 0.003098 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-0.000066 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000153 0.362990 0.005405 -0.000011 20 C 0.000002 -0.000047 -0.028764 0.005270 0.373418 0.000002 21 C 0.000000 0.001257 0.000000 0.000001 -0.000000 0.393442 22 C -0.000065 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002851 -0.029034 -0.034805 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000388 0.000013 -0.000000 0.000000 0.005779 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 -0.004326 -0.000183 -0.000021 0.000004 0.000000 -0.000003 33 H -0.000001 0.000401 -0.000020 -0.000000 -0.000000 -0.000057 34 H -0.000007 0.000113 -0.000041 -0.000000 0.000000 0.001693 35 H -0.026663 -0.000143 0.000036 -0.000000 -0.000000 -0.000000 36 H -0.027235 -0.000050 0.000003 -0.000001 -0.000003 -0.000000 37 H 0.559744 0.000004 0.000008 0.000000 0.000000 0.000000 38 H 0.000004 0.344094 -0.000230 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000230 0.522356 0.000010 -0.004332 0.000000 40 H 0.000000 -0.000000 0.000010 0.515590 -0.000113 0.000003 41 H 0.000000 0.000001 -0.004332 -0.000113 0.527969 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.480222 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 -0.000102 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -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 -0.030072 0.000000 -0.000035 0.000121 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000303 -0.000000 -0.000000 5 N 0.000000 0.005027 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003966 -0.000000 0.000008 0.016679 0.000001 -0.000002 7 N 0.000000 -0.048476 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040569 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000549 0.000521 10 C 0.000001 0.000002 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000060 0.000000 0.000000 12 C 0.000000 -0.000128 0.000000 -0.000001 -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 0.000005 -0.000000 -0.000000 15 C 0.002505 -0.000000 0.000000 -0.000428 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000008 -0.000000 0.000000 0.000000 0.000000 18 C -0.005030 0.000000 -0.010772 -0.010943 -0.000165 -0.000158 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 0.006092 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.362516 -0.000000 0.004536 0.000663 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005774 0.000000 -0.034603 -0.038421 0.002655 0.002818 25 C 0.000000 0.404523 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002412 -0.000000 0.372451 0.004527 -0.029218 0.000495 27 C -0.000187 0.000000 0.004721 0.375590 0.000536 -0.028990 28 C 0.000074 0.000000 -0.033639 0.000443 0.378916 0.003980 29 C 0.000002 -0.000000 0.000498 -0.034163 0.003918 0.379854 30 C 0.000000 -0.000000 0.003467 0.003481 -0.038553 -0.039779 31 C 0.000000 0.000000 -0.000205 -0.000178 -0.005341 -0.005559 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000020 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000159 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 0.000005 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 0.476426 -0.000000 0.002365 -0.000009 -0.000001 0.000000 44 H -0.000000 0.504334 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002365 -0.000000 0.549796 -0.000134 -0.004383 0.000015 46 H -0.000009 -0.000000 -0.000134 0.515878 0.000014 -0.004141 47 H -0.000001 0.000000 -0.004383 0.000014 0.526064 -0.000135 48 H 0.000000 0.000000 0.000015 -0.004141 -0.000135 0.525131 Mulliken charges: 1 1 S 0.295266 2 F -0.301771 3 F -0.293801 4 O -0.575240 5 N -0.285133 6 N -0.454561 7 N -0.324346 8 N -0.496190 9 N -0.515751 10 C 0.218528 11 C -0.148748 12 C -0.114208 13 C -0.008223 14 C -0.380252 15 C 0.034315 16 C 0.335648 17 C -0.148862 18 C 0.260300 19 C -0.240056 20 C -0.187492 21 C 0.275699 22 C -0.392783 23 C 0.364942 24 C 0.054724 25 C 0.212681 26 C -0.154392 27 C -0.144232 28 C -0.116408 29 C -0.110267 30 C 0.045960 31 C 0.272687 32 H 0.156083 33 H 0.196266 34 H 0.174407 35 H 0.170404 36 H 0.143016 37 H 0.142067 38 H 0.350952 39 H 0.161018 40 H 0.172610 41 H 0.160670 42 H 0.186714 43 H 0.190849 44 H 0.169310 45 H 0.145915 46 H 0.170591 47 H 0.165141 48 H 0.165950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.295266 2 F -0.301771 3 F -0.293801 4 O -0.224287 5 N -0.285133 6 N -0.454561 7 N -0.324346 8 N -0.496190 9 N -0.515751 10 C 0.218528 11 C 0.007335 12 C 0.256465 13 C -0.008223 14 C 0.075236 15 C 0.034315 16 C 0.335648 17 C 0.012156 18 C 0.260300 19 C -0.067446 20 C -0.026822 21 C 0.462413 22 C -0.201934 23 C 0.364942 24 C 0.054724 25 C 0.381991 26 C -0.008477 27 C 0.026360 28 C 0.048732 29 C 0.055683 30 C 0.045960 31 C 0.272687 Electronic spatial extent (au): = 17388.5998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9194 Y= -2.9270 Z= 4.5313 Tot= 7.3007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.9195 YY= -189.7654 ZZ= -166.6690 XY= -4.8899 XZ= 23.8322 YZ= -5.6498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4682 YY= 10.6859 ZZ= 33.7823 XY= -4.8899 XZ= 23.8322 YZ= -5.6498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -572.0443 YYY= 13.0923 ZZZ= -42.2703 XYY= 10.1523 XXY= -131.8966 XXZ= 205.4067 XZZ= -27.4687 YZZ= 16.2498 YYZ= -37.4972 XYZ= 22.4325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24910.9841 YYYY= -3002.2915 ZZZZ= -1942.6589 XXXY= -670.5367 XXXZ= 1525.6926 YYYX= 340.0627 YYYZ= 45.6387 ZZZX= 24.6853 ZZZY= 152.6031 XXYY= -3866.3095 XXZZ= -3352.9875 YYZZ= -815.0080 XXYZ= 86.0311 YYXZ= 51.4808 ZZXY= -45.3134 N-N= 3.092571005546D+03 E-N=-1.038515880030D+04 KE= 1.781250540752D+03 EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 9 16:50:18 2023. Job cpu time: 1 days 16 hours 55 minutes 11.4 seconds. Elapsed time: 0 days 10 hours 14 minutes 31.6 seconds. File lengths (MBytes): RWF= 400 Int= 0 D2E= 0 Chk= 29 Scr= 1